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	hartrees
Energy at 0K	-244.938867
Energy at 298.15K
HF Energy	-244.938867
Nuclear repulsion energy	125.365592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3068	1.52
2	A'	3088	2969	0.65
3	A'	1475	1418	42.63
4	A'	1454	1398	63.53
5	A'	1397	1343	11.50
6	A'	1134	1090	1.88
7	A'	945	908	15.16
8	A'	675	649	18.00
9	A'	623	599	4.54
10	A"	3222	3098	0.37
11	A"	1708	1642	271.96
12	A"	1456	1399	30.48
13	A"	1103	1061	7.06
14	A"	478	460	0.64
15	A"	23	22	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.317	0.000
N2	-0.010	0.175	0.000
H3	1.048	-1.625	0.000
H4	-0.493	-1.659	0.907
H5	-0.493	-1.659	-0.907
O6	0.000	0.726	-1.084
O7	0.000	0.726	1.084

	C1	N2	H3	H4	H5	O6	O7
C1		1.4919	1.0917	1.0880	1.0880	2.3124	2.3124
N2	1.4919		2.0878	2.1028	2.1028	1.2156	1.2156
H3	1.0917	2.0878		1.7884	1.7884	2.7927	2.7927
H4	1.0880	2.1028	1.7884		1.8141	3.1459	2.4424
H5	1.0880	2.1028	1.7884	1.8141		2.4424	3.1459
O6	2.3124	1.2156	2.7927	3.1459	2.4424		2.1670
O7	2.3124	1.2156	2.7927	2.4424	3.1459	2.1670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.949	C1	N2	O7	116.949
N2	C1	H3	106.796	N2	C1	H4	108.165
N2	C1	H5	108.165	H3	C1	H4	110.266
H3	C1	H5	110.266	H4	C1	H5	112.947
O6	N2	O7	126.083

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.370
2	N	0.571
3	H	0.200
4	H	0.194
5	H	0.194
6	O	-0.395
7	O	-0.395

	x	y	z	Total
	0.043	-3.342	0.000	3.342
CHELPG
AIM
ESP

	x	y	z
x	2.854	-0.026	0.000
y	-0.026	4.179	0.000
z	0.000	0.000	4.795

<r²>	63.414
(<r²>)^1/2	7.963

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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