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	hartrees
Energy at 0K	-245.065370
Energy at 298.15K
HF Energy	-245.065370
Nuclear repulsion energy	124.296610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3075	3.18
2	A'	3078	2977	1.56
3	A'	1468	1420	10.63
4	A'	1421	1374	57.41
5	A'	1390	1345	32.10
6	A'	1124	1087	0.41
7	A'	916	886	9.67
8	A'	647	625	17.73
9	A'	599	579	3.92
10	A"	3211	3106	1.00
11	A"	1619	1566	304.66
12	A"	1456	1408	41.77
13	A"	1101	1065	12.46
14	A"	460	445	0.83
15	A"	38	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.330	0.000
N2	-0.010	0.172	0.000
H3	1.054	-1.630	0.000
H4	-0.496	-1.666	0.913
H5	-0.496	-1.666	-0.913
O6	0.000	0.734	-1.093
O7	0.000	0.734	1.093

	C1	N2	H3	H4	H5	O6	O7
C1		1.5023	1.0958	1.0919	1.0919	2.3353	2.3353
N2	1.5023		2.0929	2.1090	2.1090	1.2285	1.2285
H3	1.0958	2.0929		1.7997	1.7997	2.8092	2.8092
H4	1.0919	2.1090	1.7997		1.8251	3.1664	2.4572
H5	1.0919	2.1090	1.7997	1.8251		2.4572	3.1664
O6	2.3353	1.2285	2.8092	3.1664	2.4572		2.1852
O7	2.3353	1.2285	2.8092	2.4572	3.1664	2.1852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.200	C1	N2	O7	117.200
N2	C1	H3	106.272	N2	C1	H4	107.722
N2	C1	H5	107.722	H3	C1	H4	110.699
H3	C1	H5	110.699	H4	C1	H5	113.384
O6	N2	O7	125.582

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.862
2	N	0.661
3	H	-0.042
4	H	-0.117
5	H	-0.117
6	O	-0.624
7	O	-0.624

	x	y	z	Total
	0.022	-3.571	0.000	3.571
CHELPG
AIM
ESP

	x	y	z
x	3.495	-0.038	0.000
y	-0.038	5.264	0.000
z	0.000	0.000	5.784

<r²>	64.701
(<r²>)^1/2	8.044

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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