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	hartrees
Energy at 0K	-49.123482
Energy at 298.15K
HF Energy	-49.123482
Nuclear repulsion energy	68.056445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3235	14.17
2	A'	3115	3115	7.08
3	A'	1504	1504	20.79
4	A'	1456	1456	0.72
5	A'	1370	1370	57.67
6	A'	1157	1157	1.88
7	A'	904	904	1.37
8	A'	623	623	33.45
9	A'	568	568	3.72
10	A"	3258	3258	4.69
11	A"	1563	1563	163.22
12	A"	1487	1487	95.86
13	A"	1128	1128	17.22
14	A"	464	464	0.62
15	A"	51i	51i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.351	0.000
N2	-0.010	0.159	0.000
H3	1.051	-1.667	0.000
H4	-0.503	-1.688	0.910
H5	-0.503	-1.688	-0.910
O6	0.001	0.752	-1.132
O7	0.001	0.752	1.132

	C1	N2	H3	H4	H5	O6	O7
C1		1.5100	1.0969	1.0940	1.0940	2.3882	2.3882
N2	1.5100		2.1118	2.1179	2.1179	1.2779	1.2779
H3	1.0969	2.1118		1.8018	1.8018	2.8697	2.8697
H4	1.0940	2.1179	1.8018		1.8205	3.2220	2.5019
H5	1.0940	2.1179	1.8018	1.8205		2.5019	3.2220
O6	2.3882	1.2779	2.8697	3.2220	2.5019		2.2639
O7	2.3882	1.2779	2.8697	2.5019	3.2220	2.2639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.643	C1	N2	O7	117.643
N2	C1	H3	107.150	N2	C1	H4	107.773
N2	C1	H5	107.773	H3	C1	H4	110.648
H3	C1	H5	110.648	H4	C1	H5	112.611
O6	N2	O7	124.695

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

using model chemistry: wB97X-D/CEP-31G

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	-0.437
2	N	0.037
3	H	0.217
4	H	0.221
5	H	0.221
6	O	-0.130
7	O	-0.130

	x	y	z	Total
	0.033	-4.265	0.000	4.265
CHELPG
AIM
ESP

	x	y	z
x	2.226	-0.080	0.000
y	-0.080	3.678	0.000
z	0.000	0.000	5.422

<r²>	56.050
(<r²>)^1/2	7.487

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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