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	hartrees
Energy at 0K	-244.988830
Energy at 298.15K
HF Energy	-244.988830
Nuclear repulsion energy	125.868195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3077	1.79
2	A'	3105	2981	0.33
3	A'	1488	1429	69.19
4	A'	1471	1412	56.60
5	A'	1407	1351	12.68
6	A'	1139	1094	1.85
7	A'	961	923	16.82
8	A'	684	657	20.21
9	A'	625	600	5.87
10	A"	3236	3107	0.39
11	A"	1720	1652	317.36
12	A"	1465	1407	32.99
13	A"	1113	1069	9.50
14	A"	485	466	0.49
15	A"	40	39	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.314	0.000
N2	-0.012	0.175	0.000
H3	1.045	-1.616	0.000
H4	-0.492	-1.653	0.903
H5	-0.492	-1.653	-0.903
O6	0.001	0.724	-1.078
O7	0.001	0.724	1.078

	C1	N2	H3	H4	H5	O6	O7
C1		1.4888	1.0874	1.0837	1.0837	2.3051	2.3051
N2	1.4888		2.0799	2.0952	2.0952	1.2099	1.2099
H3	1.0874	2.0799		1.7834	1.7834	2.7799	2.7799
H4	1.0837	2.0952	1.7834		1.8069	3.1338	2.4339
H5	1.0837	2.0952	1.7834	1.8069		2.4339	3.1338
O6	2.3051	1.2099	2.7799	3.1338	2.4339		2.1565
O7	2.3051	1.2099	2.7799	2.4339	3.1338	2.1565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.961	C1	N2	O7	116.961
N2	C1	H3	106.635	N2	C1	H4	108.034
N2	C1	H5	108.034	H3	C1	H4	110.455
H3	C1	H5	110.455	H4	C1	H5	112.968
O6	N2	O7	126.049

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

using model chemistry: B1B95/6-311G**

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	-0.198
2	N	0.247
3	H	0.175
4	H	0.161
5	H	0.161
6	O	-0.273
7	O	-0.273

	x	y	z	Total
	0.052	-3.540	0.000	3.540
CHELPG
AIM
ESP

	x	y	z
x	2.552	-0.027	0.000
y	-0.027	3.931	0.000
z	0.000	0.000	4.899

<r²>	63.279
(<r²>)^1/2	7.955

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

using model chemistry: B1B95/6-311G**

States and conformations

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