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	hartrees
Energy at 0K	-244.968977
Energy at 298.15K
HF Energy	-244.968977
Nuclear repulsion energy	125.834537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3211	0.77
2	A'	3111	3111	0.26
3	A'	1518	1518	100.39
4	A'	1495	1495	26.83
5	A'	1428	1428	9.18
6	A'	1154	1154	1.98
7	A'	975	975	13.87
8	A'	696	696	25.35
9	A'	627	627	7.12
10	A"	3234	3234	0.02
11	A"	1759	1759	372.29
12	A"	1486	1486	34.16
13	A"	1134	1134	12.58
14	A"	499	499	0.79
15	A"	88i	88i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.317	0.000
N2	-0.013	0.176	0.000
H3	1.049	-1.614	0.000
H4	-0.493	-1.654	0.905
H5	-0.493	-1.654	-0.905
O6	0.001	0.724	-1.077
O7	0.001	0.724	1.077

	C1	N2	H3	H4	H5	O6	O7
C1		1.4933	1.0887	1.0849	1.0849	2.3083	2.3083
N2	1.4933		2.0816	2.0970	2.0970	1.2088	1.2088
H3	1.0887	2.0816		1.7883	1.7883	2.7797	2.7797
H4	1.0849	2.0970	1.7883		1.8103	3.1351	2.4350
H5	1.0849	2.0970	1.7883	1.8103		2.4350	3.1351
O6	2.3083	1.2088	2.7797	3.1351	2.4350		2.1542
O7	2.3083	1.2088	2.7797	2.4350	3.1351	2.1542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.971	C1	N2	O7	116.971
N2	C1	H3	106.391	N2	C1	H4	107.802
N2	C1	H5	107.802	H3	C1	H4	110.720
H3	C1	H5	110.720	H4	C1	H5	113.091
O6	N2	O7	126.020

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

using model chemistry: M06-2X/6-311G*

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	-0.533
2	N	0.285
3	H	0.281
4	H	0.269
5	H	0.269
6	O	-0.285
7	O	-0.285

	x	y	z	Total
	0.046	-3.685	0.000	3.685
CHELPG
AIM
ESP

	x	y	z
x	2.491	-0.023	0.000
y	-0.023	3.793	0.000
z	0.000	0.000	4.926

<r²>	63.472
(<r²>)^1/2	7.967

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

using model chemistry: M06-2X/6-311G*

States and conformations

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