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	hartrees
Energy at 0K	-243.530637
Energy at 298.15K
HF Energy	-243.530637
Nuclear repulsion energy	122.115368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3085	0.93
2	A'	3125	2990	0.01
3	A'	1536	1470	17.45
4	A'	1427	1365	3.54
5	A'	1250	1196	86.31
6	A'	1138	1089	1.64
7	A'	855	818	4.78
8	A'	615	588	21.54
9	A'	551	527	4.65
10	A"	3263	3121	0.00
11	A"	1542	1475	0.08
12	A"	1436	1374	134.80
13	A"	1088	1041	14.17
14	A"	429	410	0.28
15	A"	42	40	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.332	0.000
N2	-0.015	0.169	0.000
H3	1.048	-1.638	0.000
H4	-0.499	-1.657	0.905
H5	-0.499	-1.657	-0.905
O6	0.003	0.735	-1.133
O7	0.003	0.735	1.133

	C1	N2	H3	H4	H5	O6	O7
C1		1.5012	1.0893	1.0845	1.0845	2.3580	2.3580
N2	1.5012		2.0966	2.0946	2.0946	1.2672	1.2672
H3	1.0893	2.0966		1.7923	1.7923	2.8306	2.8306
H4	1.0845	2.0946	1.7923		1.8102	3.1829	2.4552
H5	1.0845	2.0946	1.7923	1.8102		2.4552	3.1829
O6	2.3580	1.2672	2.8306	3.1829	2.4552		2.2667
O7	2.3580	1.2672	2.8306	2.4552	3.1829	2.2667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.548	C1	N2	O7	116.548
N2	C1	H3	106.989	N2	C1	H4	107.101
N2	C1	H5	107.101	H3	C1	H4	111.075
H3	C1	H5	111.075	H4	C1	H5	113.144
O6	N2	O7	126.853

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

using model chemistry: B1B95/3-21G

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	-0.432
2	N	0.232
3	H	0.277
4	H	0.265
5	H	0.265
6	O	-0.304
7	O	-0.304

	x	y	z	Total
	0.068	-3.579	0.000	3.579
CHELPG
AIM
ESP

<r²>	65.808
(<r²>)^1/2	8.112

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

using model chemistry: B1B95/3-21G

States and conformations

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