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	hartrees
Energy at 0K	-244.962913
Energy at 298.15K
HF Energy	-244.962913
Nuclear repulsion energy	125.270650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3065	1.38
2	A'	3116	2966	0.63
3	A'	1493	1421	48.15
4	A'	1475	1404	55.87
5	A'	1418	1350	14.10
6	A'	1143	1088	1.40
7	A'	954	908	10.58
8	A'	678	645	19.66
9	A'	621	591	4.63
10	A"	3253	3096	0.00
11	A"	1709	1627	366.48
12	A"	1472	1401	38.39
13	A"	1120	1066	9.71
14	A"	487	463	0.86
15	A"	34	32	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.317	0.000
N2	-0.011	0.171	0.000
H3	1.048	-1.620	0.000
H4	-0.492	-1.659	0.906
H5	-0.492	-1.659	-0.906
O6	0.000	0.728	-1.084
O7	0.000	0.728	1.084

	C1	N2	H3	H4	H5	O6	O7
C1		1.4879	1.0902	1.0865	1.0865	2.3144	2.3144
N2	1.4879		2.0805	2.0980	2.0980	1.2189	1.2189
H3	1.0902	2.0805		1.7870	1.7870	2.7904	2.7904
H4	1.0865	2.0980	1.7870		1.8116	3.1465	2.4438
H5	1.0865	2.0980	1.7870	1.8116		2.4438	3.1465
O6	2.3144	1.2189	2.7904	3.1465	2.4438		2.1685
O7	2.3144	1.2189	2.7904	2.4438	3.1465	2.1685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.177	C1	N2	O7	117.177
N2	C1	H3	106.590	N2	C1	H4	108.158
N2	C1	H5	108.158	H3	C1	H4	110.363
H3	C1	H5	110.363	H4	C1	H5	112.957
O6	N2	O7	125.623

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.426
2	N	0.083
3	H	0.213
4	H	0.210
5	H	0.210
6	O	-0.145
7	O	-0.145

	x	y	z	Total
	0.030	-3.780	0.000	3.780
CHELPG
AIM
ESP

	x	y	z
x	3.017	-0.051	0.000
y	-0.051	4.509	0.000
z	0.000	0.000	5.478

<r²>	63.954
(<r²>)^1/2	7.997

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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