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	hartrees
Energy at 0K	-243.707728
Energy at 298.15K
HF Energy	-243.707728
Nuclear repulsion energy	127.355810

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'	3336	3037	3.04	37.19	0.69	0.82
2	A'	3234	2945	2.78	126.47	0.01	0.02
3	A'	1676	1526	88.08	18.56	0.37	0.54
4	A'	1577	1436	12.74	4.06	0.71	0.83
5	A'	1531	1394	0.45	0.10	0.64	0.78
6	A'	1250	1138	1.55	0.30	0.47	0.64
7	A'	1045	952	3.42	13.73	0.06	0.11
8	A'	739	673	38.49	4.09	0.36	0.53
9	A'	692	630	12.35	1.18	0.51	0.67
10	A"	3371	3069	0.83	32.99	0.75	0.86
11	A"	1827	1664	680.00	2.32	0.75	0.86
12	A"	1563	1423	44.48	4.64	0.75	0.86
13	A"	1209	1101	33.19	1.11	0.75	0.86
14	A"	525	478	2.34	1.16	0.75	0.86
15	A"	33	30	0.09	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.307	0.000
N2	-0.010	0.175	0.000
H3	1.045	-1.603	0.000
H4	-0.492	-1.642	0.904
H5	-0.492	-1.642	-0.904
O6	0.000	0.719	-1.058
O7	0.000	0.719	1.058

	C1	N2	H3	H4	H5	O6	O7
C1		1.4823	1.0862	1.0821	1.0821	2.2857	2.2857
N2	1.4823		2.0680	2.0859	2.0859	1.1897	1.1897
H3	1.0862	2.0680		1.7836	1.7836	2.7578	2.7578
H4	1.0821	2.0859	1.7836		1.8071	3.1088	2.4168
H5	1.0821	2.0859	1.7836	1.8071		2.4168	3.1088
O6	2.2857	1.1897	2.7578	3.1088	2.4168		2.1163
O7	2.2857	1.1897	2.7578	2.4168	3.1088	2.1163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.194	C1	N2	O7	117.194
N2	C1	H3	106.228	N2	C1	H4	107.845
N2	C1	H5	107.845	H3	C1	H4	110.686
H3	C1	H5	110.686	H4	C1	H5	113.223
O6	N2	O7	125.592

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

using model chemistry: HF/aug-cc-pVDZ

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	0.858
2	N	0.788
3	H	0.001
4	H	-0.058
5	H	-0.058
6	O	-0.766
7	O	-0.766

	x	y	z	Total
	0.009	-3.987	0.000	3.987
CHELPG
AIM
ESP

	x	y	z
x	3.218	-0.027	0.000
y	-0.027	4.455	0.000
z	0.000	0.000	5.397

<r²>	62.545
(<r²>)^1/2	7.909

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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