Table 9

Table 9.71: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
PF₃	Phosphorus trifluoride	PF	1.570	-0.012	-0.014	-0.027	a
		FPF	97.8	-2.0	1.1	0.2
POF₃	Phosphous oxyfluoride	PF	1.520	0.009	0.034	0.006	a
		FPF	102.5	-2.7	-0.6	-0.8
		PO	1.450	0.001	0.036	0.001
PSF₃	Phosphorus thiofluoride	PF	1.530	0.009	0.027	0.000	a
		FPF	100.3	-5.2	-0.9	-1.8
		PS	1.870	0.064	0.106	0.004
PF₅	Phosphorus pentafluoride	PF(ax)	1.577	-0.024	0.025	-0.028	a
		PF(eq)	1.534	-0.006	0.039	0.001
PCl₃	Phosphorus trichloride	PCl	2.039	0.025	-0.050	-0.120	a
		ClPCl	100.3	-0.6	4.9	5.1
PCl₅	Phosphorus pentachloride	PCl(ax)	2.190	-0.097	-0.078	-0.115	a
		PCl(eq)	2.040	0.012	-0.007	-0.069
PBr₃	Phosphorus tribromide	PBR	2.220	-0.070	-0.131	-0.119	ss
		BrPBr	101.0	0.3	4.7	5.8
POBr₃	Phosphorus oxybromide	P=O	1.455	-0.048	0.021	0.025	iii
		P-Br	2.174	-0.059	-0.046	-0.014
		O=P-Br	114.2	2.3	-0.4	1.0
PSBr₃	Phosphorus thiotribromide	P=S	1.894	-0.053	-0.042	-0.011	iii
		P-Br	2.193	-0.102	-0.077	-0.040
		S=P-Br	116.2	12.0	-1.5	-1.0
BH₃PF₃	PH3-BF3	P-B	1.836		2.386	0.321	xxx
		P-H	1.207		0.132	0.158
		H-P-H	115.1		-18.8	-16.6
GeH₃PSF₂	Difluoro(germylthio)phosphine	Ge-S	2.256	0.031	-0.072	0.058	iii
		P-S	2.115	-0.013	-0.163	-0.009
		Ge-S-P	99.0	26.4	41.3	17.6
		Ge-H	1.538	-0.032	-0.061	0.006
		S-Ge-H	110.0	3.5	-3.2	-1.2
		P-F	1.590	-0.035	-0.032	-0.052
		S-P-F	99.9	13.4	5.4	9.3
Ge₃H₉P	Trigermylphosphine	P-Ge	2.306	-0.070	-0.159	-0.204	iii
		Ge-P-Ge	95.7	13.5	24.3	24.3
		Ge-H	1.490	0.016	-0.009	0.031
		P-Ge-H	110.3	5.6	-3.0	-7.8
P₂	Phosphorus dimer	PP	1.894	-0.179	-0.200	-0.271	a
Ge₂H₆P₂F₂	1,1-Difluoro-2,2-digermyldiphosphan	P-F	1.581	-0.032	-0.028	-0.052	iii
		P-P	2.177	-0.061	-0.209	-0.288
		P-P-F	98.9	8.1	7.1	0.6
		Ge-P	2.320	-0.110	-0.141	-0.166
		Ge-P-F	95.7	33.6	31.9	30.5
		Ge-P-Ge	98.6	12.3	19.8	12.3
		Ge-H	1.512	0.000	-0.034	0.018
P₄	Phosphorus tetramer	PP	2.210	-0.013	-0.158	-0.170	a
P₄O₆	Phosphorus trioxide	PO	1.650	0.058	-0.046	0.020	a
		OPO	99.0	-2.5	-3.0	-2.3
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