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	hartrees
Energy at 0K	-244.946422
Energy at 298.15K
HF Energy	-244.946422
Nuclear repulsion energy	125.351564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3061	1.43
2	A'	3126	2965	0.46
3	A'	1510	1432	25.66
4	A'	1488	1411	89.43
5	A'	1432	1358	10.78
6	A'	1154	1094	2.20
7	A'	961	911	13.48
8	A'	683	647	22.01
9	A'	623	591	5.89
10	A"	3260	3091	0.36
11	A"	1745	1655	278.87
12	A"	1494	1416	32.08
13	A"	1128	1069	7.74
14	A"	488	462	0.59
15	A"	42	40	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.314	0.000
N2	-0.012	0.173	0.000
H3	1.048	-1.620	0.000
H4	-0.493	-1.658	0.905
H5	-0.493	-1.658	-0.905
O6	0.001	0.726	-1.085
O7	0.001	0.726	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4869	1.0910	1.0871	1.0871	2.3104	2.3104
N2	1.4869		2.0831	2.0982	2.0982	1.2178	1.2178
H3	1.0910	2.0831		1.7877	1.7877	2.7886	2.7886
H4	1.0871	2.0982	1.7877		1.8102	3.1445	2.4412
H5	1.0871	2.0982	1.7877	1.8102		2.4412	3.1445
O6	2.3104	1.2178	2.7886	3.1445	2.4412		2.1700
O7	2.3104	1.2178	2.7886	2.4412	3.1445	2.1700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.996	C1	N2	O7	116.996
N2	C1	H3	106.808	N2	C1	H4	108.204
N2	C1	H5	108.204	H3	C1	H4	110.330
H3	C1	H5	110.330	H4	C1	H5	112.740
O6	N2	O7	125.976

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

using model chemistry: mPW1PW91/6-31G*

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	-0.406
2	N	0.463
3	H	0.237
4	H	0.229
5	H	0.229
6	O	-0.376
7	O	-0.376

	x	y	z	Total
	0.050	-3.508	0.000	3.509
CHELPG
AIM
ESP

	x	y	z
x	2.503	-0.028	0.000
y	-0.028	3.769	0.000
z	0.000	0.000	4.709

<r²>	63.482
(<r²>)^1/2	7.968

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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