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	hartrees
Energy at 0K	-244.835741
Energy at 298.15K
HF Energy	-244.835741
Nuclear repulsion energy	125.735927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3069	1.73
2	A'	3096	2973	0.31
3	A'	1486	1427	74.88
4	A'	1467	1409	53.70
5	A'	1405	1349	14.22
6	A'	1138	1093	2.04
7	A'	962	923	17.99
8	A'	687	660	19.14
9	A'	627	602	5.57
10	A"	3227	3099	0.35
11	A"	1721	1653	315.54
12	A"	1460	1402	33.13
13	A"	1113	1069	8.69
14	A"	492	472	0.57
15	A"	38	36	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.315	0.000
N2	-0.012	0.175	0.000
H3	1.048	-1.618	0.000
H4	-0.492	-1.657	0.906
H5	-0.492	-1.657	-0.906
O6	0.001	0.724	-1.079
O7	0.001	0.724	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4901	1.0903	1.0865	1.0865	2.3070	2.3070
N2	1.4901		2.0833	2.0996	2.0996	1.2108	1.2108
H3	1.0903	2.0833		1.7872	1.7872	2.7835	2.7835
H4	1.0865	2.0996	1.7872		1.8112	3.1390	2.4381
H5	1.0865	2.0996	1.7872	1.8112		2.4381	3.1390
O6	2.3070	1.2108	2.7835	3.1390	2.4381		2.1582
O7	2.3070	1.2108	2.7835	2.4381	3.1390	2.1582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.959	C1	N2	O7	116.959
N2	C1	H3	106.653	N2	C1	H4	108.128
N2	C1	H5	108.128	H3	C1	H4	110.380
H3	C1	H5	110.380	H4	C1	H5	112.922
O6	N2	O7	126.052

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

using model chemistry: HSEh1PBE/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	-0.198
2	N	0.249
3	H	0.175
4	H	0.161
5	H	0.161
6	O	-0.274
7	O	-0.274

	x	y	z	Total
	0.056	-3.518	0.000	3.518
CHELPG
AIM
ESP

	x	y	z
x	2.562	-0.027	0.000
y	-0.027	3.957	0.000
z	0.000	0.000	4.908

<r²>	63.425
(<r²>)^1/2	7.964

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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