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	hartrees
Energy at 0K	-243.684792
Energy at 298.15K
HF Energy	-243.684792
Nuclear repulsion energy	127.655785

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'	3352	3044	1.82	48.50	0.73	0.84
2	A'	3245	2946	1.70	109.16	0.03	0.05
3	A'	1688	1533	119.08	11.29	0.44	0.61
4	A'	1578	1433	12.72	9.05	0.75	0.86
5	A'	1528	1387	0.23	0.56	0.73	0.84
6	A'	1248	1133	2.97	0.34	0.72	0.84
7	A'	1057	960	7.22	10.37	0.10	0.18
8	A'	750	681	42.08	5.59	0.47	0.64
9	A'	694	630	14.16	1.85	0.65	0.79
10	A"	3387	3076	0.37	42.47	0.75	0.86
11	A"	1880	1707	602.15	1.13	0.75	0.86
12	A"	1563	1419	38.17	9.35	0.75	0.86
13	A"	1210	1099	27.61	2.10	0.75	0.86
14	A"	532	483	1.32	1.36	0.75	0.86
15	A"	2	2	0.01	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.302	0.000
N2	-0.011	0.177	0.000
H3	1.046	-1.602	0.000
H4	-0.493	-1.640	0.903
H5	-0.493	-1.640	-0.903
O6	0.001	0.716	-1.056
O7	0.001	0.716	1.056

	C1	N2	H3	H4	H5	O6	O7
C1		1.4792	1.0873	1.0832	1.0832	2.2780	2.2780
N2	1.4792		2.0694	2.0853	2.0853	1.1860	1.1860
H3	1.0873	2.0694		1.7844	1.7844	2.7537	2.7537
H4	1.0832	2.0853	1.7844		1.8067	3.1039	2.4119
H5	1.0832	2.0853	1.7844	1.8067		2.4119	3.1039
O6	2.2780	1.1860	2.7537	3.1039	2.4119		2.1126
O7	2.2780	1.1860	2.7537	2.4119	3.1039	2.1126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.034	C1	N2	O7	117.034
N2	C1	H3	106.476	N2	C1	H4	107.946
N2	C1	H5	107.946	H3	C1	H4	110.588
H3	C1	H5	110.588	H4	C1	H5	113.010
O6	N2	O7	125.907

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

using model chemistry: HF/cc-pVDZ

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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Number	Element	Mulliken
1	C	0.112
2	N	0.329
3	H	0.092
4	H	0.079
5	H	0.079
6	O	-0.345
7	O	-0.345

	x	y	z	Total
	0.039	-3.987	0.000	3.988
CHELPG
AIM
ESP

<r²>	62.147
(<r²>)^1/2	7.883

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

using model chemistry: HF/cc-pVDZ

States and conformations

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