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	hartrees
Energy at 0K	-244.689907
Energy at 298.15K	-244.684647
HF Energy	-243.661514
Nuclear repulsion energy	127.724943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3356	3356	2.15	47.29	0.72	0.84
2	A'	3252	3252	1.80	95.08	0.03	0.06
3	A'	1688	1688	119.56	11.80	0.39	0.57
4	A'	1609	1609	11.06	11.74	0.75	0.86
5	A'	1557	1557	0.27	0.99	0.75	0.86
6	A'	1266	1266	2.30	0.87	0.75	0.86
7	A'	1059	1059	7.21	9.65	0.10	0.19
8	A'	751	751	40.89	5.86	0.47	0.64
9	A'	693	693	15.24	2.32	0.66	0.80
10	A"	3391	3391	0.93	41.49	0.75	0.86
11	A"	1877	1877	611.21	0.76	0.75	0.86
12	A"	1596	1596	40.10	10.78	0.75	0.86
13	A"	1230	1230	30.95	3.48	0.75	0.86
14	A"	534	534	1.27	1.19	0.75	0.86
15	A"	28	28	0.02	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.304	0.000
N2	-0.012	0.178	0.000
H3	1.043	-1.602	0.000
H4	-0.492	-1.640	0.900
H5	-0.492	-1.640	-0.900
O6	0.001	0.716	-1.055
O7	0.001	0.716	1.055

	C1	N2	H3	H4	H5	O6	O7
C1		1.4818	1.0834	1.0793	1.0793	2.2791	2.2791
N2	1.4818		2.0689	2.0839	2.0839	1.1848	1.1848
H3	1.0834	2.0689		1.7790	1.7790	2.7519	2.7519
H4	1.0793	2.0839	1.7790		1.7992	3.1007	2.4118
H5	1.0793	2.0839	1.7790	1.7992		2.4118	3.1007
O6	2.2791	1.1848	2.7519	3.1007	2.4118		2.1107
O7	2.2791	1.1848	2.7519	2.4118	3.1007	2.1107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.016	C1	N2	O7	117.016
N2	C1	H3	106.479	N2	C1	H4	107.881
N2	C1	H5	107.881	H3	C1	H4	110.692
H3	C1	H5	110.692	H4	C1	H5	112.924
O6	N2	O7	125.936

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: CBS-Q

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)