Table 9.57: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
C2N2	Cyanogen	CN	1.154	0.005	0.008	0.008	b
		CC	1.389	-0.007	-0.011	-0.005
C2H6N2	Dimethyldiazene	NN	1.254	-0.026	-0.032	-0.030	b
		CN	1.474	-0.007	0.000	-0.022
		CNN	111.9	7.4	5.0	7.9
C4H4N2	Pyrimidine	C4C5	1.393	0.003	0.016	0.015	pp
		N3C4	1.350	0.004	0.003	0.000
		N3C4C5	121.2	-0.5	0.1	1.1
		C2N3	1.328	0.029	0.029	0.033
		C2H	1.082	0.016	0.016	0.028
		C5H	1.087	0.007	0.000	0.008
		C6H	1.079	0.017	0.016	0.026
N2O	Nitrous oxide	NN	1.128	-0.004	0.000	0.000	a
		NO	1.184	0.013	-0.003	-0.009
H2N2O2	NH2-NO2	NN	1.427	0.004	-0.020	-0.060	qq
		NO	1.206	0.005	0.003	-0.002
		NH	1.005	-0.005	0.013	-0.003
		ONO	130.1	-3.0	-6.0	-6.1
N2O3	Dinitrogen trioxide	NN	2.080	-0.383	-0.550	-0.498	a
		NO	1.120	0.031	0.018	0.008
		NNO	110.0	6.7	6.1	6.2
		NO'	1.180	0.022	0.028	0.019
		O'NO'	134.0	-4.6	-9.1	-9.2
N2O4	Dinitrogen tetroxide	NN	1.750	0.009	-0.135	0.068	a
		NO	1.180	0.015	0.009	-0.008
		ONN	113.1	1.5	2.2	1.1
N3	Azide	NN	1.181	-0.008	-0.007	-0.004	a
C3H3N3	s-Triazine	CN	1.338	0.020	0.019	0.026	rr
		NCN	126.8	-5.2	-3.4	-1.1
CHN3O6	Trinitromethane	C-N	1.505	0.078	0.053	0.055	ss
		N-C-N	110.7	-4.0	-1.1	-3.9
		N=O	1.219	-0.018	-0.014	-0.027
H2S	Hydrogen sulfide	HS	1.328	-0.038	-0.029	-0.005	a
		HSH	92.2	1.3	5.8	3.3
CS	Carbon sulfide	CS	1.534	-0.087	-0.050	-0.105	tt
CH2S	Thioformaldehyde	CS	1.611	-0.072	-0.074	-0.099	nn
		CH	1.093	0.002	0.000	0.013
		HCS	121.6	4.5	2.4	3.7
CH4S	Thiomethanol	CS	1.818	-0.018	-0.101	-0.064	uu
		SH	1.329	-0.022	-0.027	-0.008
		HSC	100.3	-0.4	2.0	-0.8
		HCSH	180.0	0.0	0.0	0.0
C2H6S	Dimethyl thioether	CS	1.802	0.000	-0.079	-0.050	ss
		CSC	98.9	3.2	9.4	3.0
		HCS	106.6	3.8	3.1	2.6
		H'CS	106.6	0.0	0.0	0.0
	Zurück