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	hartrees
Energy at 0K	-244.978486
Energy at 298.15K
HF Energy	-244.978486
Nuclear repulsion energy	124.370087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3077	4.00
2	A'	3028	2985	1.59
3	A'	1447	1427	9.90
4	A'	1380	1360	24.79
5	A'	1346	1327	93.10
6	A'	1101	1086	0.88
7	A'	888	876	22.23
8	A'	635	626	9.68
9	A'	595	587	4.21
10	A"	3150	3106	2.06
11	A"	1580	1558	260.06
12	A"	1433	1413	40.13
13	A"	1079	1064	9.12
14	A"	469	463	0.60
15	A"	38i	37i	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.334	0.000
N2	-0.010	0.179	0.000
H3	1.049	-1.636	0.000
H4	-0.494	-1.675	0.907
H5	-0.494	-1.675	-0.907
O6	0.000	0.733	-1.091
O7	0.000	0.733	1.091

	C1	N2	H3	H4	H5	O6	O7
C1		1.5129	1.0917	1.0880	1.0880	2.3373	2.3373
N2	1.5129		2.1013	2.1199	2.1199	1.2240	1.2240
H3	1.0917	2.1013		1.7908	1.7908	2.8112	2.8112
H4	1.0880	2.1199	1.7908		1.8147	3.1680	2.4649
H5	1.0880	2.1199	1.7908	1.8147		2.4649	3.1680
O6	2.3373	1.2240	2.8112	3.1680	2.4649		2.1826
O7	2.3373	1.2240	2.8112	2.4649	3.1680	2.1826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.912	C1	N2	O7	116.912
N2	C1	H3	106.443	N2	C1	H4	108.071
N2	C1	H5	108.071	H3	C1	H4	110.485
H3	C1	H5	110.485	H4	C1	H5	113.011
O6	N2	O7	126.157

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

using model chemistry: B97D3/cc-pVTZ

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	-0.148
2	N	0.319
3	H	0.116
4	H	0.110
5	H	0.110
6	O	-0.254
7	O	-0.254

	x	y	z	Total
	0.037	-3.302	0.000	3.302
CHELPG
AIM
ESP

	x	y	z
x	3.000	-0.024	0.000
y	-0.024	4.666	0.000
z	0.000	0.000	5.261

<r²>	64.527
(<r²>)^1/2	8.033

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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