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	hartrees
Energy at 0K	-245.120079
Energy at 298.15K
HF Energy	-245.120079
Nuclear repulsion energy	124.755936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3055	2.48
2	A'	3073	2966	1.07
3	A'	1485	1434	10.78
4	A'	1419	1370	19.10
5	A'	1390	1342	74.23
6	A'	1132	1093	0.37
7	A'	913	881	11.11
8	A'	648	626	15.84
9	A'	604	583	4.60
10	A"	3196	3085	0.54
11	A"	1602	1546	303.24
12	A"	1474	1423	53.07
13	A"	1107	1068	14.09
14	A"	462	446	0.78
15	A"	33	32	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.328	0.000
N2	-0.010	0.174	0.000
H3	1.047	-1.627	0.000
H4	-0.493	-1.664	0.906
H5	-0.493	-1.664	-0.906
O6	0.000	0.731	-1.088
O7	0.000	0.731	1.088

	C1	N2	H3	H4	H5	O6	O7
C1		1.5018	1.0890	1.0851	1.0851	2.3289	2.3289
N2	1.5018		2.0882	2.1054	2.1054	1.2226	1.2226
H3	1.0890	2.0882		1.7876	1.7876	2.8003	2.8003
H4	1.0851	2.1054	1.7876		1.8122	3.1555	2.4522
H5	1.0851	2.1054	1.7876	1.8122		2.4522	3.1555
O6	2.3289	1.2226	2.8003	3.1555	2.4522		2.1763
O7	2.3289	1.2226	2.8003	2.4522	3.1555	2.1763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.111	C1	N2	O7	117.111
N2	C1	H3	106.324	N2	C1	H4	107.865
N2	C1	H5	107.865	H3	C1	H4	110.617
H3	C1	H5	110.617	H4	C1	H5	113.236
O6	N2	O7	125.760

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.293
2	N	0.935
3	H	0.151
4	H	0.213
5	H	0.213
6	O	-0.610
7	O	-0.610

	x	y	z	Total
	0.021	-3.529	0.000	3.529
CHELPG
AIM
ESP

	x	y	z
x	3.523	-0.034	0.000
y	-0.034	5.277	0.000
z	0.000	0.000	5.763

<r²>	64.340
(<r²>)^1/2	8.021

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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