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	hartrees
Energy at 0K	-243.534946
Energy at 298.15K
HF Energy	-243.534946
Nuclear repulsion energy	121.589238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3073	1.22
2	A'	3105	2979	0.04
3	A'	1531	1469	17.34
4	A'	1420	1363	3.57
5	A'	1229	1179	89.49
6	A'	1130	1084	1.75
7	A'	843	809	5.92
8	A'	610	585	19.03
9	A'	547	525	4.22
10	A"	3239	3108	0.05
11	A"	1534	1471	0.11
12	A"	1418	1361	126.65
13	A"	1083	1039	12.96
14	A"	433	415	0.34
15	A"	30	29	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.338	0.000
N2	-0.015	0.170	0.000
H3	1.051	-1.645	0.000
H4	-0.500	-1.666	0.907
H5	-0.500	-1.666	-0.907
O6	0.003	0.739	-1.138
O7	0.003	0.739	1.138

	C1	N2	H3	H4	H5	O6	O7
C1		1.5081	1.0925	1.0877	1.0877	2.3686	2.3686
N2	1.5081		2.1046	2.1039	2.1039	1.2728	1.2728
H3	1.0925	2.1046		1.7972	1.7972	2.8420	2.8420
H4	1.0877	2.1039	1.7972		1.8150	3.1966	2.4670
H5	1.0877	2.1039	1.7972	1.8150		2.4670	3.1966
O6	2.3686	1.2728	2.8420	3.1966	2.4670		2.2768
O7	2.3686	1.2728	2.8420	2.4670	3.1966	2.2768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.543	C1	N2	O7	116.543
N2	C1	H3	106.963	N2	C1	H4	107.178
N2	C1	H5	107.178	H3	C1	H4	111.043
H3	C1	H5	111.043	H4	C1	H5	113.091
O6	N2	O7	126.860

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

using model chemistry: B3PW91/3-21G*

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	-0.448
2	N	0.233
3	H	0.279
4	H	0.268
5	H	0.268
6	O	-0.300
7	O	-0.300

	x	y	z	Total
	0.070	-3.544	0.000	3.544
CHELPG
AIM
ESP

	x	y	z
x	2.042	-0.014	0.000
y	-0.014	3.371	0.000
z	0.000	0.000	4.518

<r²>	66.265
(<r²>)^1/2	8.140

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

using model chemistry: B3PW91/3-21G*

States and conformations

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