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	hartrees
Energy at 0K	-244.950130
Energy at 298.15K
HF Energy	-244.950130
Nuclear repulsion energy	125.607328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3204	1.48
2	A'	3099	3099	0.74
3	A'	1499	1499	71.23
4	A'	1477	1477	33.99
5	A'	1410	1410	7.09
6	A'	1143	1143	1.80
7	A'	962	962	11.72
8	A'	687	687	22.00
9	A'	626	626	4.80
10	A"	3238	3238	0.34
11	A"	1731	1731	295.97
12	A"	1465	1465	30.56
13	A"	1114	1114	8.47
14	A"	487	487	0.76
15	A"	21i	21i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.315	0.000
N2	-0.010	0.174	0.000
H3	1.048	-1.621	0.000
H4	-0.493	-1.657	0.906
H5	-0.493	-1.657	-0.906
O6	0.001	0.726	-1.080
O7	0.001	0.726	1.080

	C1	N2	H3	H4	H5	O6	O7
C1		1.4894	1.0909	1.0873	1.0873	2.3093	2.3093
N2	1.4894		2.0838	2.0996	2.0996	1.2129	1.2129
H3	1.0909	2.0838		1.7882	1.7882	2.7877	2.7877
H4	1.0873	2.0996	1.7882		1.8125	3.1415	2.4400
H5	1.0873	2.0996	1.7882	1.8125		2.4400	3.1415
O6	2.3093	1.2129	2.7877	3.1415	2.4400		2.1600
O7	2.3093	1.2129	2.7877	2.4400	3.1415	2.1600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.059	C1	N2	O7	117.059
N2	C1	H3	106.701	N2	C1	H4	108.128
N2	C1	H5	108.128	H3	C1	H4	110.359
H3	C1	H5	110.359	H4	C1	H5	112.922
O6	N2	O7	125.860

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

using model chemistry: wB97X-D/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	-0.359
2	N	0.552
3	H	0.200
4	H	0.194
5	H	0.194
6	O	-0.391
7	O	-0.391

	x	y	z	Total
	0.039	-3.439	0.000	3.439
CHELPG
AIM
ESP

	x	y	z
x	2.850	-0.025	0.000
y	-0.025	4.093	0.000
z	0.000	0.000	4.809

<r²>	63.242
(<r²>)^1/2	7.952

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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