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	hartrees
Energy at 0K	-243.690775
Energy at 298.15K
HF Energy	-243.690775
Nuclear repulsion energy	127.757958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3328	3014	2.62	43.52	0.71	0.83
2	A'	3230	2925	2.24	93.44	0.02	0.04
3	A'	1679	1520	100.34	12.91	0.34	0.51
4	A'	1594	1443	11.12	9.41	0.74	0.85
5	A'	1548	1402	0.08	0.51	0.74	0.85
6	A'	1263	1143	2.11	0.75	0.74	0.85
7	A'	1049	950	5.28	10.35	0.08	0.14
8	A'	746	676	37.86	4.14	0.45	0.62
9	A'	699	633	13.68	1.62	0.59	0.74
10	A"	3362	3045	1.15	37.63	0.75	0.86
11	A"	1860	1684	586.21	0.88	0.75	0.86
12	A"	1582	1433	38.36	9.22	0.75	0.86
13	A"	1218	1103	29.22	2.67	0.75	0.86
14	A"	527	478	1.60	0.88	0.75	0.86
15	A"	12i	11i	0.04	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.303	0.000
N2	-0.009	0.177	0.000
H3	1.039	-1.603	0.000
H4	-0.491	-1.638	0.899
H5	-0.491	-1.638	-0.899
O6	0.000	0.716	-1.056
O7	0.000	0.716	1.056

	C1	N2	H3	H4	H5	O6	O7
C1		1.4801	1.0813	1.0773	1.0773	2.2782	2.2782
N2	1.4801		2.0661	2.0815	2.0815	1.1853	1.1853
H3	1.0813	2.0661		1.7744	1.7744	2.7517	2.7517
H4	1.0773	2.0815	1.7744		1.7974	3.0983	2.4093
H5	1.0773	2.0815	1.7744	1.7974		2.4093	3.0983
O6	2.2782	1.1853	2.7517	3.0983	2.4093		2.1113
O7	2.2782	1.1853	2.7517	2.4093	3.0983	2.1113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.034	C1	N2	O7	117.034
N2	C1	H3	106.498	N2	C1	H4	107.920
N2	C1	H5	107.920	H3	C1	H4	110.576
H3	C1	H5	110.576	H4	C1	H5	113.063
O6	N2	O7	125.915

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

using model chemistry: HF/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	-0.304
2	N	0.726
3	H	0.201
4	H	0.200
5	H	0.200
6	O	-0.512
7	O	-0.512

	x	y	z	Total
	0.024	-3.828	0.000	3.828
CHELPG
AIM
ESP

	x	y	z
x	2.744	-0.022	0.000
y	-0.022	3.757	0.000
z	0.000	0.000	4.721

<r²>	61.951
(<r²>)^1/2	7.871

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

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

States and conformations

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