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	hartrees
Energy at 0K	-243.526455
Energy at 298.15K
HF Energy	-243.526455
Nuclear repulsion energy	125.425949

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'	3365	3038	1.00	46.47	0.70	0.83
2	A'	3260	2944	0.41	103.04	0.03	0.06
3	A'	1630	1472	18.12	13.69	0.75	0.85
4	A'	1599	1444	1.91	2.69	0.57	0.73
5	A'	1528	1379	63.34	12.05	0.34	0.51
6	A'	1282	1157	2.00	1.04	0.74	0.85
7	A'	989	893	1.39	11.24	0.11	0.21
8	A'	715	646	46.37	6.43	0.53	0.69
9	A'	661	597	12.25	2.73	0.71	0.83
10	A"	3403	3072	0.06	39.93	0.75	0.86
11	A"	1679	1516	280.94	3.24	0.75	0.86
12	A"	1604	1449	222.34	9.20	0.75	0.86
13	A"	1223	1104	79.42	3.52	0.75	0.86
14	A"	520	469	1.54	1.93	0.75	0.86
15	A"	32	29	0.01	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.315	0.000
N2	-0.011	0.164	0.000
H3	1.034	-1.627	0.000
H4	-0.493	-1.648	0.893
H5	-0.493	-1.648	-0.893
O6	0.001	0.729	-1.083
O7	0.001	0.729	1.083

	C1	N2	H3	H4	H5	O6	O7
C1		1.4790	1.0790	1.0741	1.0741	2.3137	2.3137
N2	1.4790		2.0735	2.0770	2.0770	1.2221	1.2221
H3	1.0790	2.0735		1.7698	1.7698	2.7912	2.7912
H4	1.0741	2.0770	1.7698		1.7867	3.1312	2.4357
H5	1.0741	2.0770	1.7698	1.7867		2.4357	3.1312
O6	2.3137	1.2221	2.7912	3.1312	2.4357		2.1668
O7	2.3137	1.2221	2.7912	2.4357	3.1312	2.1668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.548	C1	N2	O7	117.548
N2	C1	H3	107.271	N2	C1	H4	107.826
N2	C1	H5	107.826	H3	C1	H4	110.572
H3	C1	H5	110.572	H4	C1	H5	112.553
O6	N2	O7	124.876

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

using model chemistry: HF/6-31G

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	-0.250
2	N	0.330
3	H	0.241
4	H	0.233
5	H	0.233
6	O	-0.393
7	O	-0.393

	x	y	z	Total
	0.048	-4.570	0.000	4.570
CHELPG	-0.268	-4.563	0.000	4.570
AIM
ESP

	x	y	z
x	2.140	-0.034	0.000
y	-0.034	3.237	0.000
z	0.000	0.000	5.071

<r²>	64.104
(<r²>)^1/2	8.006

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

using model chemistry: HF/6-31G

States and conformations

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