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	hartrees
Energy at 0K	-244.861507
Energy at 298.15K
HF Energy	-244.617120
Nuclear repulsion energy	124.675866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3209	3.34
2	A'	3111	3111	1.79
3	A'	1509	1509	12.48
4	A'	1443	1443	0.05
5	A'	1404	1404	93.13
6	A'	1158	1158	0.66
7	A'	932	932	10.38
8	A'	671	671	21.64
9	A'	608	608	5.26
10	A"	3238	3238	1.28
11	A"	1646	1646	202.10
12	A"	1498	1498	43.20
13	A"	1132	1132	9.92
14	A"	486	486	0.53
15	A"	40	40	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.323	0.000
N2	-0.014	0.173	0.000
H3	1.047	-1.627	0.000
H4	-0.494	-1.663	0.903
H5	-0.494	-1.663	-0.903
O6	0.002	0.730	-1.092
O7	0.002	0.730	1.092

	C1	N2	H3	H4	H5	O6	O7
C1		1.4965	1.0882	1.0846	1.0846	2.3253	2.3253
N2	1.4965		2.0894	2.1021	2.1021	1.2257	1.2257
H3	1.0882	2.0894		1.7857	1.7857	2.7999	2.7999
H4	1.0846	2.1021	1.7857		1.8060	3.1547	2.4510
H5	1.0846	2.1021	1.7857	1.8060		2.4510	3.1547
O6	2.3253	1.2257	2.7999	3.1547	2.4510		2.1841
O7	2.3253	1.2257	2.7999	2.4510	3.1547	2.1841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.988	C1	N2	O7	116.988
N2	C1	H3	106.811	N2	C1	H4	107.995
N2	C1	H5	107.995	H3	C1	H4	110.540
H3	C1	H5	110.540	H4	C1	H5	112.718
O6	N2	O7	125.982

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

using model chemistry: B2PLYP/6-311G*

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	-0.501
2	N	0.260
3	H	0.264
4	H	0.252
5	H	0.252
6	O	-0.264
7	O	-0.264

	x	y	z	Total
	0.044	-3.478	0.000	3.478
CHELPG
AIM
ESP

	x	y	z
x	2.522	-0.022	0.000
y	-0.022	3.905	0.000
z	0.000	0.000	4.962

<r²>	64.308
(<r²>)^1/2	8.019

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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