Table 9

Table 9.68: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
GeS	Germanium sulfide	Ge-S	2.012	-0.039	-0.087	0.020	ppp
CGeH₃NS	Germyl isothiocyanate	Ge-H	1.520	-0.002	-0.037	0.021	iii
		Ge-N	1.817	0.015	0.028	-0.010
		H-Ge-N	106.9	3.6	1.0	1.3
		C-N	1.144	0.069	0.054	0.054
GeF	Germanium fluoride	Ge-F	1.750	-0.039	-0.046	-0.093	yyy
GeH₃F	Fluorogermane	Ge-F	1.734	0.004	0.003	-0.019	iii
		Ge-H	1.523	-0.011	-0.039	0.017
		F-Ge-H	106.0	3.9	2.6	2.3
CGeH₅F	Methylgermanium fluoride dihydride	Ge-F	1.739	-0.003	0.003	-0.023	ppp
		Ge-C	1.927	0.034	0.004	0.044
		C-Ge-F	106.0	1.5	1.7	-1.7
		Ge-H	1.523	-0.012	-0.038	0.015
		C-Ge-H	113.9	-4.3	-2.5	-3.1
GeF₂	Germanium difluoride	Ge-F	1.732	-0.037	-0.017	-0.062	yyy
		F-Ge-F	97.2	14.5	-2.0	-1.7
C₂GeH₆F₂	Dimethylgermanium difluoride	Ge-F	1.739	-0.015	0.004	-0.029	zzz
		F-Ge-F	105.4	-1.7	-3.7	-4.2
		Ge-C	1.928	0.027	0.008	0.038
		C-Ge-F	107.4	2.3	2.3	1.8
CGeH₃F₃	Trifluoromethylgermane	Ge-C	1.904	0.046	0.032	0.065	iii
		Ge-F	1.714	0.000	0.024	-0.007
		F-Ge-C	113.2	0.0	0.8	1.3
GeH₃Cl	Chlorogermane	Ge-Cl	2.150	0.046	0.098	-0.018	ss
	Zurück zu:	Ge-H	1.537	-0.033	-0.060	0.009
		H-Ge-H	111.0	-0.9	1.3	1.1
C₃GeH₉Cl	Trimethylchlorogermane	Ge-Cl	2.170	0.033	0.088	-0.026	A
		Ge-C	1.940	0.011	-0.010	0.040
		C-Ge-Cl	106.6	0.5	0.0	1.4
GeF₃Cl	Chlorotrifluorogermane	Ge-Cl	2.067	0.067	0.189	0.105	xxx
		Ge-F	1.688	0.014	0.040	0.015
		F-Ge-F	107.5	0.1	-0.7	-2.0
GeCl₂	Germanium dichloride	Ge-Cl	2.186	-0.198	0.027	-0.089	yyy
		Cl-Ge-Cl	100.4	79.6	4.3	13.6
C₂GeH₆Cl₂	Dimethylgermanium dichloride	Ge-Cl	2.143	0.039	0.099	-0.004	B
		Cl-Ge-Cl	105.0	1.9	1.1	3.3
		Ge-C	1.928	0.014	-0.002	0.054
		C-Ge-Cl	108.0	0.8	0.7	0.9
GeHCl₃	Trichlorogermane	Ge-Cl	2.114	0.040	0.108	0.015	xxx
CGeH₃Cl₃	Trichloromethylgermane	Ge-Cl	2.135	0.028	0.097	0.001	xxx
		C-Ge-Cl	106.0	4.6	5.6	4.2
GeCl₄	Germanium tetrachloride	Ge-Cl	2.113	0.037	0.112	0.024	C
GeH₃Br	Bromogermane	Ge-Br	2.297	0.035	0.069	-0.041	iii
		Ge-H	1.527	-0.026	-0.051	0.025
		H-Ge-Br	106.3	1.6	0.7	3.2
C₃GeH₉Br	Bromotrimethylgermane	Ge-Br	2.323	0.039	0.051	-0.055	xxx
		Ge-C	1.936	0.012	-0.006	0.055
		Br-Ge-C	106.3	0.1	0.6	4.2
	Zurück