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	hartrees
Energy at 0K	-243.378787
Energy at 298.15K
HF Energy	-243.378787
Nuclear repulsion energy	120.095926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2980	2.10
2	A'	3028	2887	0.18
3	A'	1488	1419	15.90
4	A'	1361	1298	2.82
5	A'	1156	1103	97.96
6	A'	1081	1031	1.61
7	A'	802	764	9.18
8	A'	578	551	11.91
9	A'	519	495	2.86
10	A"	3160	3013	0.50
11	A"	1489	1420	1.52
12	A"	1348	1285	101.72
13	A"	1034	986	9.94
14	A"	412	393	0.18
15	A"	27	26	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.352	0.000
N2	-0.016	0.173	0.000
H3	1.059	-1.659	0.000
H4	-0.503	-1.680	0.915
H5	-0.503	-1.680	-0.915
O6	0.003	0.745	-1.157
O7	0.003	0.745	1.157

	C1	N2	H3	H4	H5	O6	O7
C1		1.5247	1.1006	1.0959	1.0959	2.3948	2.3948
N2	1.5247		2.1241	2.1234	2.1234	1.2909	1.2909
H3	1.1006	2.1241		1.8109	1.8109	2.8697	2.8697
H4	1.0959	2.1234	1.8109		1.8300	3.2296	2.4891
H5	1.0959	2.1234	1.8109	1.8300		2.4891	3.2296
O6	2.3948	1.2909	2.8697	3.2296	2.4891		2.3142
O7	2.3948	1.2909	2.8697	2.4891	3.2296	2.3142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.293	C1	N2	O7	116.293
N2	C1	H3	106.900	N2	C1	H4	107.108
N2	C1	H5	107.108	H3	C1	H4	111.069
H3	C1	H5	111.069	H4	C1	H5	113.221
O6	N2	O7	127.361

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

using model chemistry: PBEPBE/3-21G*

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	-0.445
2	N	0.206
3	H	0.267
4	H	0.254
5	H	0.254
6	O	-0.269
7	O	-0.269

	x	y	z	Total
	0.078	-3.267	0.000	3.268
CHELPG
AIM
ESP

	x	y	z
x	2.092	-0.009	0.000
y	-0.009	3.585	0.000
z	0.000	0.000	4.577

<r²>	67.495
(<r²>)^1/2	8.216

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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