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	hartrees
Energy at 0K	-243.624702
Energy at 298.15K
HF Energy	-243.624702
Nuclear repulsion energy	121.153023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3080	1.79
2	A'	3101	2992	0.17
3	A'	1537	1483	15.23
4	A'	1422	1372	2.12
5	A'	1208	1165	82.21
6	A'	1129	1090	1.05
7	A'	827	798	5.49
8	A'	599	578	19.10
9	A'	537	518	4.38
10	A"	3229	3115	0.26
11	A"	1537	1483	1.30
12	A"	1396	1347	115.61
13	A"	1078	1040	16.83
14	A"	428	413	0.28
15	A"	34	33	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.345	0.000
N2	-0.015	0.171	0.000
H3	1.050	-1.652	0.000
H4	-0.500	-1.669	0.907
H5	-0.500	-1.669	-0.907
O6	0.002	0.741	-1.143
O7	0.002	0.741	1.143

	C1	N2	H3	H4	H5	O6	O7
C1		1.5154	1.0917	1.0868	1.0868	2.3787	2.3787
N2	1.5154		2.1109	2.1082	2.1082	1.2778	1.2778
H3	1.0917	2.1109		1.7963	1.7963	2.8517	2.8517
H4	1.0868	2.1082	1.7963		1.8143	3.2044	2.4739
H5	1.0868	2.1082	1.7963	1.8143		2.4739	3.2044
O6	2.3787	1.2778	2.8517	3.2044	2.4739		2.2863
O7	2.3787	1.2778	2.8517	2.4739	3.2044	2.2863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.516	C1	N2	O7	116.516
N2	C1	H3	107.006	N2	C1	H4	107.069
N2	C1	H5	107.069	H3	C1	H4	111.085
H3	C1	H5	111.085	H4	C1	H5	113.167
O6	N2	O7	126.918

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

using model chemistry: B3LYP/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	-0.391
2	N	0.238
3	H	0.257
4	H	0.246
5	H	0.246
6	O	-0.298
7	O	-0.298

	x	y	z	Total
	0.067	-3.491	0.000	3.491
CHELPG
AIM
ESP	-3.487	-0.027	0.060	3.488

	x	y	z
x	2.038	-0.013	0.000
y	-0.013	3.394	0.000
z	0.000	0.000	4.534

<r²>	66.670
(<r²>)^1/2	8.165

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

using model chemistry: B3LYP/3-21G

States and conformations

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