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	hartrees
Energy at 0K	-244.789135
Energy at 298.15K
HF Energy	-244.789135
Nuclear repulsion energy	125.740568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3068	1.35
2	A'	3099	2968	0.48
3	A'	1493	1429	80.12
4	A'	1463	1401	30.22
5	A'	1401	1341	8.91
6	A'	1139	1091	2.03
7	A'	959	919	14.56
8	A'	685	656	19.45
9	A'	630	603	4.70
10	A"	3235	3098	0.23
11	A"	1737	1664	287.50
12	A"	1458	1396	29.68
13	A"	1108	1061	7.00
14	A"	484	463	0.65
15	A"	27	26	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.312	0.000
N2	-0.010	0.175	0.000
H3	1.047	-1.620	0.000
H4	-0.493	-1.655	0.907
H5	-0.493	-1.655	-0.907
O6	0.000	0.724	-1.080
O7	0.000	0.724	1.080

	C1	N2	H3	H4	H5	O6	O7
C1		1.4871	1.0914	1.0878	1.0878	2.3045	2.3045
N2	1.4871		2.0833	2.0984	2.0984	1.2115	1.2115
H3	1.0914	2.0833		1.7877	1.7877	2.7851	2.7851
H4	1.0878	2.0984	1.7877		1.8142	3.1382	2.4350
H5	1.0878	2.0984	1.7877	1.8142		2.4350	3.1382
O6	2.3045	1.2115	2.7851	3.1382	2.4350		2.1603
O7	2.3045	1.2115	2.7851	2.4350	3.1382	2.1603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.924	C1	N2	O7	116.924
N2	C1	H3	106.786	N2	C1	H4	108.165
N2	C1	H5	108.165	H3	C1	H4	110.241
H3	C1	H5	110.241	H4	C1	H5	113.006
O6	N2	O7	126.133

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

using model chemistry: HSEh1PBE/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	-0.369
2	N	0.574
3	H	0.201
4	H	0.194
5	H	0.194
6	O	-0.397
7	O	-0.397

	x	y	z	Total
	0.045	-3.341	0.000	3.341
CHELPG
AIM
ESP

	x	y	z
x	2.847	-0.026	0.000
y	-0.026	4.142	0.000
z	0.000	0.000	4.777

<r²>	63.140
(<r²>)^1/2	7.946

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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