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	hartrees
Energy at 0K	-243.380840
Energy at 298.15K
HF Energy	-243.380840
Nuclear repulsion energy	122.029659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3087	0.93
2	A'	3116	2991	0.01
3	A'	1535	1473	17.92
4	A'	1426	1369	3.88
5	A'	1249	1199	90.07
6	A'	1137	1092	1.94
7	A'	857	823	5.36
8	A'	620	595	20.78
9	A'	554	532	4.48
10	A"	3253	3123	0.00
11	A"	1540	1478	0.14
12	A"	1436	1379	134.46
13	A"	1090	1046	13.09
14	A"	438	421	0.32
15	A"	35	33	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.332	0.000
N2	-0.015	0.169	0.000
H3	1.050	-1.640	0.000
H4	-0.499	-1.660	0.907
H5	-0.499	-1.660	-0.907
O6	0.003	0.736	-1.134
O7	0.003	0.736	1.134

	C1	N2	H3	H4	H5	O6	O7
C1		1.5017	1.0920	1.0872	1.0872	2.3587	2.3587
N2	1.5017		2.0996	2.0984	2.0984	1.2678	1.2678
H3	1.0920	2.0996		1.7958	1.7958	2.8332	2.8332
H4	1.0872	2.0984	1.7958		1.8141	3.1871	2.4583
H5	1.0872	2.0984	1.7958	1.8141		2.4583	3.1871
O6	2.3587	1.2678	2.8332	3.1871	2.4583		2.2682
O7	2.3587	1.2678	2.8332	2.4583	3.1871	2.2682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.529	C1	N2	O7	116.529
N2	C1	H3	107.029	N2	C1	H4	107.209
N2	C1	H5	107.209	H3	C1	H4	110.985
H3	C1	H5	110.985	H4	C1	H5	113.091
O6	N2	O7	126.889

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

using model chemistry: HSEh1PBE/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	-0.450
2	N	0.239
3	H	0.282
4	H	0.270
5	H	0.270
6	O	-0.305
7	O	-0.305

	x	y	z	Total
	0.071	-3.556	0.000	3.557
CHELPG
AIM
ESP

<r²>	65.920
(<r²>)^1/2	8.119

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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