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	hartrees
Energy at 0K	-244.862582
Energy at 298.15K
HF Energy	-244.862582
Nuclear repulsion energy	125.955780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3187	1.63
2	A'	3092	3092	0.52
3	A'	1485	1485	60.98
4	A'	1464	1464	42.10
5	A'	1406	1406	12.96
6	A'	1139	1139	1.31
7	A'	960	960	12.21
8	A'	684	684	17.73
9	A'	631	631	4.35
10	A"	3219	3219	0.05
11	A"	1694	1694	367.92
12	A"	1461	1461	37.73
13	A"	1113	1113	9.28
14	A"	489	489	0.97
15	A"	33	33	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.312	0.000
N2	-0.009	0.174	0.000
H3	1.045	-1.616	0.000
H4	-0.491	-1.655	0.905
H5	-0.491	-1.655	-0.905
O6	0.000	0.724	-1.077
O7	0.000	0.724	1.077

	C1	N2	H3	H4	H5	O6	O7
C1		1.4861	1.0885	1.0847	1.0847	2.3034	2.3034
N2	1.4861		2.0776	2.0960	2.0960	1.2091	1.2091
H3	1.0885	2.0776		1.7830	1.7830	2.7800	2.7800
H4	1.0847	2.0960	1.7830		1.8094	3.1345	2.4350
H5	1.0847	2.0960	1.7830	1.8094		2.4350	3.1345
O6	2.3034	1.2091	2.7800	3.1345	2.4350		2.1531
O7	2.3034	1.2091	2.7800	2.4350	3.1345	2.1531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.070	C1	N2	O7	117.070
N2	C1	H3	106.575	N2	C1	H4	108.228
N2	C1	H5	108.228	H3	C1	H4	110.259
H3	C1	H5	110.259	H4	C1	H5	113.042
O6	N2	O7	125.843

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.183
2	N	0.494
3	H	0.144
4	H	0.149
5	H	0.149
6	O	-0.559
7	O	-0.559

	x	y	z	Total
	0.023	-3.563	0.000	3.564
CHELPG
AIM
ESP

	x	y	z
x	3.376	-0.037	0.000
y	-0.037	4.982	0.000
z	0.000	0.000	5.545

<r²>	63.408
(<r²>)^1/2	7.963

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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