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	hartrees
Energy at 0K	-244.856813
Energy at 298.15K
HF Energy	-244.856813
Nuclear repulsion energy	124.216103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3100	1.98
2	A'	3009	3009	0.65
3	A'	1423	1423	12.69
4	A'	1372	1372	42.60
5	A'	1338	1338	63.54
6	A'	1088	1088	0.80
7	A'	896	896	16.87
8	A'	641	641	10.07
9	A'	594	594	2.83
10	A"	3131	3131	0.20
11	A"	1566	1566	285.74
12	A"	1412	1412	44.41
13	A"	1066	1066	7.91
14	A"	465	465	0.78
15	A"	35	35	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.329	0.000
N2	-0.010	0.175	0.000
H3	1.053	-1.634	0.000
H4	-0.494	-1.675	0.911
H5	-0.494	-1.675	-0.911
O6	0.000	0.733	-1.094
O7	0.000	0.733	1.094

	C1	N2	H3	H4	H5	O6	O7
C1		1.5042	1.0962	1.0923	1.0923	2.3350	2.3350
N2	1.5042		2.0983	2.1178	2.1178	1.2286	1.2286
H3	1.0962	2.0983		1.7954	1.7954	2.8129	2.8129
H4	1.0923	2.1178	1.7954		1.8222	3.1725	2.4652
H5	1.0923	2.1178	1.7954	1.8222		2.4652	3.1725
O6	2.3350	1.2286	2.8129	3.1725	2.4652		2.1883
O7	2.3350	1.2286	2.8129	2.4652	3.1725	2.1883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.043	C1	N2	O7	117.043
N2	C1	H3	106.534	N2	C1	H4	108.256
N2	C1	H5	108.256	H3	C1	H4	110.250
H3	C1	H5	110.250	H4	C1	H5	113.042
O6	N2	O7	125.897

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.168
2	N	0.388
3	H	0.140
4	H	0.142
5	H	0.142
6	O	-0.491
7	O	-0.491

	x	y	z	Total
	0.026	-3.440	0.000	3.441
CHELPG
AIM
ESP

	x	y	z
x	3.528	-0.043	0.000
y	-0.043	5.421	0.000
z	0.000	0.000	5.801

<r²>	64.883
(<r²>)^1/2	8.055

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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