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	hartrees
Energy at 0K	-245.126753
Energy at 298.15K
HF Energy	-245.126753
Nuclear repulsion energy	124.837698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3167	2.70
2	A'	3075	3075	0.95
3	A'	1486	1486	10.41
4	A'	1422	1422	30.32
5	A'	1394	1394	72.62
6	A'	1133	1133	0.59
7	A'	917	917	13.59
8	A'	651	651	16.53
9	A'	606	606	5.05
10	A"	3199	3199	0.89
11	A"	1615	1615	294.28
12	A"	1474	1474	46.82
13	A"	1107	1107	13.09
14	A"	463	463	0.64
15	A"	32	32	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.327	0.000
N2	-0.010	0.175	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	-1.087
O7	0.000	0.731	1.087

	C1	N2	H3	H4	H5	O6	O7
C1		1.5012	1.0890	1.0851	1.0851	2.3270	2.3270
N2	1.5012		2.0887	2.1053	2.1053	1.2215	1.2215
H3	1.0890	2.0887		1.7871	1.7871	2.7995	2.7995
H4	1.0851	2.1053	1.7871		1.8115	3.1542	2.4513
H5	1.0851	2.1053	1.7871	1.8115		2.4513	3.1542
O6	2.3270	1.2215	2.7995	3.1542	2.4513		2.1749
O7	2.3270	1.2215	2.7995	2.4513	3.1542	2.1749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.080	C1	N2	O7	117.080
N2	C1	H3	106.406	N2	C1	H4	107.903
N2	C1	H5	107.903	H3	C1	H4	110.576
H3	C1	H5	110.576	H4	C1	H5	113.176
O6	N2	O7	125.821

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.110
2	N	0.381
3	H	0.102
4	H	0.108
5	H	0.108
6	O	-0.295
7	O	-0.295

	x	y	z	Total
	0.028	-3.510	0.000	3.510
CHELPG
AIM
ESP

	x	y	z
x	3.075	-0.035	0.000
y	-0.035	4.670	0.000
z	0.000	0.000	5.419

<r²>	64.187
(<r²>)^1/2	8.012

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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