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	hartrees
Energy at 0K	-245.028795
Energy at 298.15K
HF Energy	-245.028795
Nuclear repulsion energy	126.098533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3204	1.57
2	A'	3107	3107	0.40
3	A'	1486	1486	55.31
4	A'	1467	1467	54.53
5	A'	1409	1409	11.51
6	A'	1141	1141	1.49
7	A'	959	959	13.43
8	A'	681	681	20.05
9	A'	629	629	5.42
10	A"	3237	3237	0.14
11	A"	1694	1694	356.92
12	A"	1465	1465	36.16
13	A"	1113	1113	10.31
14	A"	481	481	0.76
15	A"	32	32	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.311	0.000
N2	-0.010	0.173	0.000
H3	1.043	-1.614	0.000
H4	-0.490	-1.651	0.902
H5	-0.490	-1.651	-0.902
O6	0.000	0.723	-1.076
O7	0.000	0.723	1.076

	C1	N2	H3	H4	H5	O6	O7
C1		1.4846	1.0855	1.0816	1.0816	2.3012	2.3012
N2	1.4846		2.0740	2.0914	2.0914	1.2081	1.2081
H3	1.0855	2.0740		1.7788	1.7788	2.7759	2.7759
H4	1.0816	2.0914	1.7788		1.8043	3.1289	2.4307
H5	1.0816	2.0914	1.7788	1.8043		2.4307	3.1289
O6	2.3012	1.2081	2.7759	3.1289	2.4307		2.1515
O7	2.3012	1.2081	2.7759	2.4307	3.1289	2.1515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.064	C1	N2	O7	117.064
N2	C1	H3	106.575	N2	C1	H4	108.147
N2	C1	H5	108.147	H3	C1	H4	110.335
H3	C1	H5	110.335	H4	C1	H5	113.045
O6	N2	O7	125.855

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

using model chemistry: B1B95/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	-0.228
2	N	0.414
3	H	0.141
4	H	0.145
5	H	0.145
6	O	-0.308
7	O	-0.308

	x	y	z	Total
	0.030	-3.558	0.000	3.559
CHELPG
AIM
ESP

	x	y	z
x	3.042	-0.037	0.000
y	-0.037	4.499	0.000
z	0.000	0.000	5.328

<r²>	63.183
(<r²>)^1/2	7.949

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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