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	hartrees
Energy at 0K	-244.972084
Energy at 298.15K
HF Energy	-244.972084
Nuclear repulsion energy	122.767308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3083	3.38
2	A'	3014	2991	1.17
3	A'	1450	1439	9.36
4	A'	1371	1360	5.86
5	A'	1322	1311	101.54
6	A'	1092	1084	1.03
7	A'	865	858	18.50
8	A'	618	614	12.36
9	A'	573	568	4.31
10	A"	3138	3114	1.83
11	A"	1558	1546	180.69
12	A"	1435	1424	41.42
13	A"	1067	1059	7.95
14	A"	455	451	0.47
15	A"	31	31	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.344	0.000
N2	-0.012	0.176	0.000
H3	1.055	-1.653	0.000
H4	-0.498	-1.687	0.912
H5	-0.498	-1.687	-0.912
O6	0.001	0.741	-1.110
O7	0.001	0.741	1.110

	C1	N2	H3	H4	H5	O6	O7
C1		1.5206	1.0986	1.0948	1.0948	2.3624	2.3624
N2	1.5206		2.1182	2.1309	2.1309	1.2458	1.2458
H3	1.0986	2.1182		1.8017	1.8017	2.8421	2.8421
H4	1.0948	2.1309	1.8017		1.8242	3.1992	2.4867
H5	1.0948	2.1309	1.8017	1.8242		2.4867	3.1992
O6	2.3624	1.2458	2.8421	3.1992	2.4867		2.2209
O7	2.3624	1.2458	2.8421	2.4867	3.1992	2.2209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.941	C1	N2	O7	116.941
N2	C1	H3	106.835	N2	C1	H4	108.015
N2	C1	H5	108.015	H3	C1	H4	110.448
H3	C1	H5	110.448	H4	C1	H5	112.837
O6	N2	O7	126.089

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

using model chemistry: BLYP/6-31G**

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	-0.174
2	N	0.406
3	H	0.158
4	H	0.147
5	H	0.147
6	O	-0.342
7	O	-0.342

	x	y	z	Total
	0.054	-3.307	0.000	3.308
CHELPG
AIM
ESP

	x	y	z
x	2.592	-0.021	0.000
y	-0.021	4.119	0.000
z	0.000	0.000	4.855

<r²>	65.625
(<r²>)^1/2	8.101

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

using model chemistry: BLYP/6-31G**

States and conformations

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