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	hartrees
Energy at 0K	-245.021459
Energy at 298.15K
HF Energy	-245.021459
Nuclear repulsion energy	125.571072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3060	1.47
2	A'	3104	2964	0.37
3	A'	1491	1424	21.45
4	A'	1469	1403	87.56
5	A'	1419	1355	14.14
6	A'	1146	1094	1.15
7	A'	958	915	12.90
8	A'	686	655	19.60
9	A'	623	595	5.58
10	A"	3238	3092	0.10
11	A"	1679	1604	375.83
12	A"	1471	1405	39.50
13	A"	1122	1072	12.89
14	A"	495	473	0.72
15	A"	21i	20i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	-1.311	0.000
N2	-0.119	0.177	0.000
H3	1.095	-1.527	0.000
H4	-0.432	-1.698	0.903
H5	-0.432	-1.698	-0.903
O6	0.028	0.722	-1.070
O7	0.028	0.722	1.070

	C1	N2	H3	H4	H5	O6	O7
C1		1.4961	1.0888	1.0849	1.0849	2.2975	2.2975
N2	1.4961		2.0928	2.1051	2.1051	1.2092	1.2092
H3	1.0888	2.0928		1.7826	1.7826	2.7094	2.7094
H4	1.0849	2.1051	1.7826		1.8066	3.1560	2.4688
H5	1.0849	2.1051	1.7826	1.8066		2.4688	3.1560
O6	2.2975	1.2092	2.7094	3.1560	2.4688		2.1394
O7	2.2975	1.2092	2.7094	2.4688	3.1560	2.1394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	115.854	C1	N2	O7	115.854
N2	C1	H3	107.060	N2	C1	H4	108.241
N2	C1	H5	108.241	H3	C1	H4	110.180
H3	C1	H5	110.180	H4	C1	H5	112.738
O6	N2	O7	124.407

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

using model chemistry: wB97X-D/TZVP

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	-0.329
2	N	0.201
3	H	0.177
4	H	0.169
5	H	0.169
6	O	-0.194
7	O	-0.194

	x	y	z	Total
	0.033	-3.762	0.000	3.762
CHELPG
AIM
ESP

	x	y	z
x	2.879	-0.054	0.000
y	-0.054	4.206	0.000
z	0.000	0.000	5.392

<r²>	63.715
(<r²>)^1/2	7.982

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

using model chemistry: wB97X-D/TZVP

States and conformations

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