Table 9

Table 9.56: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
C₂H₇N	Dimethylamine	C-N	1.462	0.012	0.000	-0.024	ll
		N-H	1.019	-0.021	-0.010	-0.016
		H-N-C	108.9	0.6	0.5	1.5
		C-N-C	112.2	1.1	5.3	2.1
C₃H₉N	Trimethylamine	CN	1.451	0.029	0.014	-0.006	mm
		CNC	110.9	1.3	5.2	2.1
C₄H₅N	Pyrrole	CN	1.370	0.027	0.028	0.022	l
		CNC	107.7	2.0	2.0	1.1
		C3C2	1.382	0.008	0.013	0.020
		CCC	109.8	-2.8	-2.4	-1.4
		C4C3	1.417	-0.027	-0.022	-0.015
NO	Nitrogen oxide	NO	1.151	-0.024	-0.029	-0.037	a
CHNO	Hydrogen isocyanate	NH	0.987	-0.001	0.014	0.000	a
		CN	1.207	0.044	0.043	0.025
		CNH	128.1	-6.3	-10.3	-2.7
		CO	1.171	0.011	0.014	0.031
		OCN	180.0	0.0	0.0	0.0
CH₃NO	Formamide	CN	1.376	0.015	0.013	-0.009	nn
		NH	1.002	-0.012	-0.010	-0.016
		CH	1.102	-0.001	0.006	0.012
		CO	1.193	0.027	0.034	0.050
		OCN	123.8	-6.1	-2.9	-1.8
NO₂	Nitrogen dioxide	NO	1.197	-0.016	-0.023	-0.038	a
		ONO	136.0	1.7	-2.8	0.5
HNO₂	Nitrous acid (cis)	N-O	1.460	-0.122	-0.163	-0.169	a
		N=O	1.200	-0.025	-0.031	-0.038
		ONO	114.0	-0.7	3.1	2.6
		OH	0.980	-0.020	-0.017	0.003
		HON	103.0	6.8	16.7	12.5
HNO₂	Nitrous acid (trans)	N-O	1.460	-0.077	-0.148	-0.141	a
		N=O	1.200	-0.033	-0.034	-0.042
		ONO	118.0	-8.9	-4.7	-5.2
		OH	0.980	-0.029	-0.022	-0.005
		HON	105.0	-0.4	5.0	2.0
C₇H₇NO₂	Salicylaldoxime	N $\cdots$ H	1.834	0.013	0.450	0.303	oo
		O $\cdots$ N	2.626	0.058	0.350	0.298
HNO₃	Nitric acid	N=O	1.206	-0.003	0.005	-0.011	a
		O=N=O	130.0	2.7	-3.5	-0.9
		N-O	1.405	0.005	-0.065	-0.072
		OH	0.960	-0.007	0.002	0.022
		NOH	102.0	7.0	12.0	7.7
N₂	Nitrogen	NN	1.094	0.004	0.010	0.012	v
H₄N₂	Hydrazine	NN	1.449	-0.009	-0.052	-0.071	a
		NH	1.022	-0.021	-0.001	-0.008
		HNN	112.0	-5.5	-4.8	-4.4
		HNNH	90.0	90.8	90.3	90.2
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