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	hartrees
Energy at 0K	-245.081687
Energy at 298.15K
HF Energy	-245.081687
Nuclear repulsion energy	124.866916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3062	2.51
2	A'	3076	2974	0.62
3	A'	1478	1429	13.14
4	A'	1429	1381	69.10
5	A'	1402	1355	50.36
6	A'	1134	1096	1.36
7	A'	928	898	17.93
8	A'	664	642	17.20
9	A'	612	592	5.76
10	A"	3198	3092	0.78
11	A"	1650	1595	279.90
12	A"	1464	1416	37.54
13	A"	1108	1072	11.19
14	A"	482	466	0.59
15	A"	35	34	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.327	0.000
N2	-0.012	0.177	0.000
H3	1.048	-1.630	0.000
H4	-0.494	-1.666	0.905
H5	-0.494	-1.666	-0.905
O6	0.001	0.730	-1.087
O7	0.001	0.730	1.087

	C1	N2	H3	H4	H5	O6	O7
C1		1.5033	1.0899	1.0861	1.0861	2.3267	2.3267
N2	1.5033		2.0945	2.1090	2.1090	1.2199	1.2199
H3	1.0899	2.0945		1.7881	1.7881	2.8017	2.8017
H4	1.0861	2.1090	1.7881		1.8104	3.1555	2.4541
H5	1.0861	2.1090	1.7881	1.8104		2.4541	3.1555
O6	2.3267	1.2199	2.8017	3.1555	2.4541		2.1735
O7	2.3267	1.2199	2.8017	2.4541	3.1555	2.1735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.001	C1	N2	O7	117.001
N2	C1	H3	106.654	N2	C1	H4	107.983
N2	C1	H5	107.983	H3	C1	H4	110.519
H3	C1	H5	110.519	H4	C1	H5	112.918
O6	N2	O7	125.968

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

using model chemistry: B3LYP/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	-0.158
2	N	0.236
3	H	0.160
4	H	0.147
5	H	0.147
6	O	-0.266
7	O	-0.266

	x	y	z	Total
	0.052	-3.517	0.000	3.517
CHELPG
AIM
ESP

	x	y	z
x	2.577	-0.024	0.000
y	-0.024	4.035	0.000
z	0.000	0.000	4.952

<r²>	64.204
(<r²>)^1/2	8.013

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

using model chemistry: B3LYP/6-311G**

States and conformations

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