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	hartrees
Energy at 0K	-244.772118
Energy at 298.15K
HF Energy	-244.772118
Nuclear repulsion energy	125.370595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3067	1.32
2	A'	3109	2967	0.36
3	A'	1499	1430	72.44
4	A'	1478	1410	46.72
5	A'	1412	1347	9.36
6	A'	1141	1089	2.36
7	A'	960	916	14.52
8	A'	682	651	21.82
9	A'	622	594	5.59
10	A"	3247	3098	0.23
11	A"	1747	1667	278.81
12	A"	1471	1404	30.27
13	A"	1114	1064	6.81
14	A"	486	464	0.61
15	A"	45	43	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.314	0.000
N2	-0.012	0.173	0.000
H3	1.048	-1.621	0.000
H4	-0.493	-1.658	0.906
H5	-0.493	-1.658	-0.906
O6	0.001	0.725	-1.085
O7	0.001	0.725	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4865	1.0915	1.0877	1.0877	2.3096	2.3096
N2	1.4865		2.0841	2.0984	2.0984	1.2175	1.2175
H3	1.0915	2.0841		1.7879	1.7879	2.7894	2.7894
H4	1.0877	2.0984	1.7879		1.8120	3.1443	2.4404
H5	1.0877	2.0984	1.7879	1.8120		2.4404	3.1443
O6	2.3096	1.2175	2.7894	3.1443	2.4404		2.1698
O7	2.3096	1.2175	2.7894	2.4404	3.1443	2.1698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.979	C1	N2	O7	116.979
N2	C1	H3	106.881	N2	C1	H4	108.209
N2	C1	H5	108.209	H3	C1	H4	110.257
H3	C1	H5	110.257	H4	C1	H5	112.809
O6	N2	O7	126.011

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

using model chemistry: HSEh1PBE/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	-0.269
2	N	0.449
3	H	0.196
4	H	0.186
5	H	0.186
6	O	-0.373
7	O	-0.373

	x	y	z	Total
	0.054	-3.491	0.000	3.491
CHELPG
AIM
ESP

	x	y	z
x	2.543	-0.027	0.000
y	-0.027	3.827	0.000
z	0.000	0.000	4.739

<r²>	63.484
(<r²>)^1/2	7.968

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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