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	hartrees
Energy at 0K	-243.502690
Energy at 298.15K
HF Energy	-243.502690
Nuclear repulsion energy	120.138113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3143	3.94
2	A'	3045	3045	0.74
3	A'	1506	1506	14.11
4	A'	1383	1383	1.54
5	A'	1146	1146	93.21
6	A'	1094	1094	2.40
7	A'	787	787	8.79
8	A'	573	573	11.38
9	A'	518	518	3.29
10	A"	3177	3177	1.56
11	A"	1505	1505	2.64
12	A"	1335	1335	96.54
13	A"	1046	1046	13.95
14	A"	417	417	0.26
15	A"	37i	37i	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.358	0.000
N2	-0.016	0.174	0.000
H3	1.057	-1.658	0.000
H4	-0.502	-1.682	0.912
H5	-0.502	-1.682	-0.912
O6	0.003	0.747	-1.154
O7	0.003	0.747	1.154

	C1	N2	H3	H4	H5	O6	O7
C1		1.5322	1.0961	1.0914	1.0914	2.4001	2.4001
N2	1.5322		2.1233	2.1246	2.1246	1.2884	1.2884
H3	1.0961	2.1233		1.8060	1.8060	2.8683	2.8683
H4	1.0914	2.1246	1.8060		1.8238	3.2282	2.4923
H5	1.0914	2.1246	1.8060	1.8238		2.4923	3.2282
O6	2.4001	1.2884	2.8683	3.2282	2.4923		2.3083
O7	2.4001	1.2884	2.8683	2.4923	3.2282	2.3083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.362	C1	N2	O7	116.362
N2	C1	H3	106.593	N2	C1	H4	106.953
N2	C1	H5	106.953	H3	C1	H4	111.290
H3	C1	H5	111.290	H4	C1	H5	113.336
O6	N2	O7	127.222

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

using model chemistry: B97D3/3-21G*

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	-0.418
2	N	0.220
3	H	0.261
4	H	0.250
5	H	0.250
6	O	-0.282
7	O	-0.282

	x	y	z	Total
	0.071	-3.367	0.000	3.367
CHELPG
AIM
ESP

	x	y	z
x	2.078	-0.008	0.000
y	-0.008	3.590	0.000
z	0.000	0.000	4.558

<r²>	67.478
(<r²>)^1/2	8.215

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

using model chemistry: B97D3/3-21G*

States and conformations

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