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	hartrees
Energy at 0K	-244.954107
Energy at 298.15K
HF Energy	-244.650980
Nuclear repulsion energy	125.016528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3056	1.97
2	A'	3107	2969	1.21
3	A'	1495	1429	11.03
4	A'	1427	1364	5.41
5	A'	1401	1339	78.63
6	A'	1146	1095	0.73
7	A'	929	888	9.29
8	A'	668	639	21.50
9	A'	614	587	4.66
10	A"	3227	3084	0.31
11	A"	1630	1558	228.05
12	A"	1483	1417	42.53
13	A"	1118	1069	9.80
14	A"	481	460	0.69
15	A"	23i	22i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.319	0.000
N2	-0.010	0.172	0.000
H3	1.041	-1.625	0.000
H4	-0.492	-1.657	0.901
H5	-0.492	-1.657	-0.901
O6	0.001	0.728	-1.089
O7	0.001	0.728	1.089

	C1	N2	H3	H4	H5	O6	O7
C1		1.4910	1.0849	1.0813	1.0813	2.3191	2.3191
N2	1.4910		2.0819	2.0952	2.0952	1.2229	1.2229
H3	1.0849	2.0819		1.7791	1.7791	2.7944	2.7944
H4	1.0813	2.0952	1.7791		1.8023	3.1454	2.4431
H5	1.0813	2.0952	1.7791	1.8023		2.4431	3.1454
O6	2.3191	1.2229	2.7944	3.1454	2.4431		2.1778
O7	2.3191	1.2229	2.7944	2.4431	3.1454	2.1778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.067	C1	N2	O7	117.067
N2	C1	H3	106.785	N2	C1	H4	108.019
N2	C1	H5	108.019	H3	C1	H4	110.438
H3	C1	H5	110.438	H4	C1	H5	112.894
O6	N2	O7	125.848

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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