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	hartrees
Energy at 0K	-245.021473
Energy at 298.15K
HF Energy	-245.021473
Nuclear repulsion energy	124.247751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3063	2.87
2	A'	3094	2966	1.20
3	A'	1501	1439	9.58
4	A'	1430	1370	46.89
5	A'	1408	1350	58.27
6	A'	1135	1089	0.94
7	A'	916	879	13.29
8	A'	650	623	19.25
9	A'	598	573	5.23
10	A"	3225	3091	1.45
11	A"	1661	1593	231.28
12	A"	1489	1427	35.05
13	A"	1110	1064	9.65
14	A"	462	443	0.45
15	A"	36	34	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.328	0.000
N2	-0.011	0.174	0.000
H3	1.049	-1.632	0.000
H4	-0.495	-1.665	0.907
H5	-0.495	-1.665	-0.907
O6	0.001	0.732	-1.096
O7	0.001	0.732	1.096

	C1	N2	H3	H4	H5	O6	O7
C1		1.5015	1.0910	1.0874	1.0874	2.3334	2.3334
N2	1.5015		2.0939	2.1068	2.1068	1.2304	1.2304
H3	1.0910	2.0939		1.7909	1.7909	2.8086	2.8086
H4	1.0874	2.1068	1.7909		1.8134	3.1632	2.4556
H5	1.0874	2.1068	1.7909	1.8134		2.4556	3.1632
O6	2.3334	1.2304	2.8086	3.1632	2.4556		2.1926
O7	2.3334	1.2304	2.8086	2.4556	3.1632	2.1926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.980	C1	N2	O7	116.980
N2	C1	H3	106.665	N2	C1	H4	107.860
N2	C1	H5	107.860	H3	C1	H4	110.597
H3	C1	H5	110.597	H4	C1	H5	112.984
O6	N2	O7	126.012

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

using model chemistry: TPSSh/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	-0.243
2	N	0.432
3	H	0.187
4	H	0.178
5	H	0.178
6	O	-0.366
7	O	-0.366

	x	y	z	Total
	0.048	-3.461	0.000	3.462
CHELPG
AIM
ESP

	x	y	z
x	2.561	-0.025	0.000
y	-0.025	3.940	0.000
z	0.000	0.000	4.807

<r²>	64.341
(<r²>)^1/2	8.021

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

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

States and conformations

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