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	hartrees
Energy at 0K	-241.666770
Energy at 298.15K
HF Energy	-241.666770
Nuclear repulsion energy	117.994140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3533	2.25
2	A'	3342	3342	6.58
3	A'	1622	1622	8.32
4	A'	1497	1497	0.03
5	A'	1336	1336	37.85
6	A'	1114	1114	0.23
7	A'	894	894	11.33
8	A'	562	562	13.80
9	A'	496	496	0.41
10	A"	3548	3548	3.41
11	A"	1680	1680	18.28
12	A"	1620	1620	22.25
13	A"	1103	1103	1.03
14	A"	411	411	0.57
15	A"	41i	41i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.395	0.000
N2	-0.004	0.173	0.000
H3	1.050	-1.732	0.000
H4	-0.516	-1.735	0.911
H5	-0.516	-1.735	-0.911
O6	0.001	0.772	-1.164
O7	0.001	0.772	1.164

	C1	N2	H3	H4	H5	O6	O7
C1		1.5689	1.1021	1.1008	1.1008	2.4606	2.4606
N2	1.5689		2.1776	2.1756	2.1756	1.3090	1.3090
H3	1.1021	2.1776		1.8119	1.8119	2.9542	2.9542
H4	1.1008	2.1756	1.8119		1.8215	3.2952	2.5726
H5	1.1008	2.1756	1.8119	1.8215		2.5726	3.2952
O6	2.4606	1.3090	2.9542	3.2952	2.5726		2.3278
O7	2.4606	1.3090	2.9542	2.5726	3.2952	2.3278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.233	C1	N2	O7	117.233
N2	C1	H3	107.953	N2	C1	H4	107.872
N2	C1	H5	107.872	H3	C1	H4	110.666
H3	C1	H5	110.666	H4	C1	H5	111.658
O6	N2	O7	125.531

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

using model chemistry: wB97X-D/STO-3G

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	-0.153
2	N	0.087
3	H	0.111
4	H	0.113
5	H	0.113
6	O	-0.136
7	O	-0.136

	x	y	z	Total
	0.014	-2.615	0.000	2.615
CHELPG
AIM
ESP

	x	y	z
x	1.150	-0.013	0.000
y	-0.013	2.401	0.000
z	0.000	0.000	3.129

<r²>	68.524
(<r²>)^1/2	8.278

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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