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	hartrees
Energy at 0K	-244.993655
Energy at 298.15K
HF Energy	-244.993655
Nuclear repulsion energy	125.646108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3202	3.00
2	A'	3102	3102	1.04
3	A'	1505	1505	24.06
4	A'	1484	1484	96.30
5	A'	1428	1428	11.58
6	A'	1154	1154	1.78
7	A'	966	966	13.80
8	A'	691	691	22.48
9	A'	624	624	6.14
10	A"	3236	3236	1.24
11	A"	1718	1718	321.05
12	A"	1484	1484	37.31
13	A"	1131	1131	10.82
14	A"	497	497	0.67
15	A"	32i	32i	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.317	0.000
N2	-0.013	0.175	0.000
H3	1.048	-1.618	0.000
H4	-0.493	-1.660	0.904
H5	-0.493	-1.660	-0.904
O6	0.001	0.726	-1.079
O7	0.001	0.726	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4911	1.0896	1.0858	1.0858	2.3100	2.3100
N2	1.4911		2.0834	2.1005	2.1005	1.2119	1.2119
H3	1.0896	2.0834		1.7869	1.7869	2.7850	2.7850
H4	1.0858	2.1005	1.7869		1.8080	3.1414	2.4426
H5	1.0858	2.1005	1.7869	1.8080		2.4426	3.1414
O6	2.3100	1.2119	2.7850	3.1414	2.4426		2.1583
O7	2.3100	1.2119	2.7850	2.4426	3.1414	2.1583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.055	C1	N2	O7	117.055
N2	C1	H3	106.626	N2	C1	H4	108.167
N2	C1	H5	108.167	H3	C1	H4	110.455
H3	C1	H5	110.455	H4	C1	H5	112.729
O6	N2	O7	125.854

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

using model chemistry: wB97X-D/6-311G*

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	-0.525
2	N	0.282
3	H	0.272
4	H	0.262
5	H	0.262
6	O	-0.277
7	O	-0.277

	x	y	z	Total
	0.046	-3.622	0.000	3.622
CHELPG
AIM
ESP

	x	y	z
x	2.523	-0.029	0.000
y	-0.029	3.814	0.000
z	0.000	0.000	4.908

<r²>	63.502
(<r²>)^1/2	7.969

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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