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	hartrees
Energy at 0K	-245.037988
Energy at 298.15K
HF Energy	-245.037988
Nuclear repulsion energy	125.862548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3057	1.45
2	A'	3103	2964	0.41
3	A'	1493	1426	42.63
4	A'	1476	1410	66.02
5	A'	1414	1351	9.31
6	A'	1144	1092	1.43
7	A'	963	920	11.95
8	A'	687	656	21.64
9	A'	627	599	5.19
10	A"	3235	3090	0.12
11	A"	1689	1613	373.05
12	A"	1466	1400	37.33
13	A"	1118	1068	11.60
14	A"	492	470	0.90
15	A"	13i	12i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.315	0.000
N2	-0.010	0.173	0.000
H3	1.045	-1.617	0.000
H4	-0.491	-1.657	0.903
H5	-0.491	-1.657	-0.903
O6	0.000	0.726	-1.076
O7	0.000	0.726	1.076

	C1	N2	H3	H4	H5	O6	O7
C1		1.4882	1.0877	1.0839	1.0839	2.3071	2.3071
N2	1.4882		2.0783	2.0973	2.0973	1.2099	1.2099
H3	1.0877	2.0783		1.7827	1.7827	2.7820	2.7820
H4	1.0839	2.0973	1.7827		1.8068	3.1369	2.4394
H5	1.0839	2.0973	1.7827	1.8068		2.4394	3.1369
O6	2.3071	1.2099	2.7820	3.1369	2.4394		2.1527
O7	2.3071	1.2099	2.7820	2.4394	3.1369	2.1527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.167	C1	N2	O7	117.167
N2	C1	H3	106.540	N2	C1	H4	108.226
N2	C1	H5	108.226	H3	C1	H4	110.349
H3	C1	H5	110.349	H4	C1	H5	112.903
O6	N2	O7	125.645

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.154
2	N	0.418
3	H	0.124
4	H	0.127
5	H	0.127
6	O	-0.321
7	O	-0.321

	x	y	z	Total
	0.027	-3.616	0.000	3.616
CHELPG
AIM
ESP

	x	y	z
x	3.052	-0.036	0.000
y	-0.036	4.460	0.000
z	0.000	0.000	5.380

<r²>	63.387
(<r²>)^1/2	7.962

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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