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	hartrees
Energy at 0K	-245.039089
Energy at 298.15K	-245.043775
HF Energy	-245.039089
Nuclear repulsion energy	124.633434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3069	2.59
2	A'	3080	2972	1.33
3	A'	1485	1433	9.00
4	A'	1424	1374	59.40
5	A'	1398	1349	39.33
6	A'	1133	1094	0.82
7	A'	916	884	13.68
8	A'	651	629	17.19
9	A'	604	583	4.55
10	A"	3210	3097	1.32
11	A"	1656	1598	241.79
12	A"	1475	1423	33.82
13	A"	1104	1066	9.77
14	A"	459	443	0.46
15	A"	26	25	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	-1.318	0.000
N2	-0.089	0.181	0.000
H3	1.084	-1.564	0.000
H4	-0.451	-1.691	0.906
H5	-0.451	-1.691	-0.906
O6	0.020	0.724	-1.085
O7	0.020	0.724	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.5034	1.0916	1.0876	1.0876	2.3125	2.3125
N2	1.5034		2.1033	2.1115	2.1115	1.2183	1.2183
H3	1.0916	2.1033		1.7870	1.7870	2.7469	2.7469
H4	1.0876	2.1115	1.7870		1.8128	3.1656	2.4671
H5	1.0876	2.1115	1.7870	1.8128		2.4671	3.1656
O6	2.3125	1.2183	2.7469	3.1656	2.4671		2.1705
O7	2.3125	1.2183	2.7469	2.4671	3.1656	2.1705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	115.954	C1	N2	O7	115.954
N2	C1	H3	107.225	N2	C1	H4	108.087
N2	C1	H5	108.087	H3	C1	H4	110.173
H3	C1	H5	110.173	H4	C1	H5	112.890
O6	N2	O7	125.950

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

using model chemistry: TPSSh/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	-0.358
2	N	0.602
3	H	0.196
4	H	0.192
5	H	0.192
6	O	-0.412
7	O	-0.412

	x	y	z	Total
	0.039	-3.307	0.000	3.308
CHELPG
AIM
ESP

	x	y	z
x	2.873	-0.025	0.000
y	-0.025	4.261	0.000
z	0.000	0.000	4.848

<r²>	63.985
(<r²>)^1/2	7.999

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

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

States and conformations

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