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	hartrees
Energy at 0K	-49.210706
Energy at 298.15K
HF Energy	-49.210706
Nuclear repulsion energy	69.450267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3222	12.39
2	A'	3122	3122	6.03
3	A'	1494	1494	18.90
4	A'	1474	1474	75.39
5	A'	1423	1423	4.95
6	A'	1140	1140	2.16
7	A'	940	940	5.41
8	A'	656	656	29.37
9	A'	596	596	5.44
10	A"	3247	3247	5.57
11	A"	1701	1701	340.62
12	A"	1474	1474	33.22
13	A"	1121	1121	9.98
14	A"	473	473	0.76
15	A"	67i	67i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.334	0.000
N2	-0.011	0.171	0.000
H3	1.056	-1.637	0.000
H4	-0.498	-1.675	0.912
H5	-0.498	-1.675	-0.912
O6	0.001	0.737	-1.099
O7	0.001	0.737	1.099

	C1	N2	H3	H4	H5	O6	O7
C1		1.5049	1.0976	1.0946	1.0946	2.3449	2.3449
N2	1.5049		2.0995	2.1163	2.1163	1.2368	1.2368
H3	1.0976	2.0995		1.8025	1.8025	2.8214	2.8214
H4	1.0946	2.1163	1.8025		1.8247	3.1809	2.4709
H5	1.0946	2.1163	1.8025	1.8247		2.4709	3.1809
O6	2.3449	1.2368	2.8214	3.1809	2.4709		2.1989
O7	2.3449	1.2368	2.8214	2.4709	3.1809	2.1989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.246	C1	N2	O7	117.246
N2	C1	H3	106.504	N2	C1	H4	107.957
N2	C1	H5	107.957	H3	C1	H4	110.613
H3	C1	H5	110.613	H4	C1	H5	112.916
O6	N2	O7	125.482

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	-0.544
2	N	0.177
3	H	0.214
4	H	0.225
5	H	0.225
6	O	-0.148
7	O	-0.148

	x	y	z	Total
	0.021	-3.832	0.000	3.832
CHELPG
AIM
ESP

	x	y	z
x	2.478	-0.072	0.000
y	-0.072	3.860	0.000
z	0.000	0.000	5.153

<r²>	54.208
(<r²>)^1/2	7.363

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-)