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	hartrees
Energy at 0K	-244.970599
Energy at 298.15K
HF Energy	-244.663100
Nuclear repulsion energy	124.973746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3199	1.76
2	A'	3105	3105	1.18
3	A'	1493	1493	11.28
4	A'	1431	1431	3.09
5	A'	1398	1398	78.55
6	A'	1148	1148	0.56
7	A'	929	929	8.32
8	A'	666	666	21.23
9	A'	611	611	4.55
10	A"	3229	3229	0.18
11	A"	1618	1618	243.50
12	A"	1480	1480	45.88
13	A"	1119	1119	10.63
14	A"	481	481	0.81
15	A"	21	21	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.321	0.000
N2	-0.010	0.171	0.000
H3	1.042	-1.624	0.000
H4	-0.492	-1.659	0.902
H5	-0.492	-1.659	-0.902
O6	0.000	0.729	-1.089
O7	0.000	0.729	1.089

	C1	N2	H3	H4	H5	O6	O7
C1		1.4919	1.0852	1.0817	1.0817	2.3208	2.3208
N2	1.4919		2.0811	2.0965	2.0965	1.2232	1.2232
H3	1.0852	2.0811		1.7800	1.7800	2.7945	2.7945
H4	1.0817	2.0965	1.7800		1.8032	3.1474	2.4455
H5	1.0817	2.0965	1.7800	1.8032		2.4455	3.1474
O6	2.3208	1.2232	2.7945	3.1474	2.4455		2.1772
O7	2.3208	1.2232	2.7945	2.4455	3.1474	2.1772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.127	C1	N2	O7	117.127
N2	C1	H3	106.649	N2	C1	H4	108.039
N2	C1	H5	108.039	H3	C1	H4	110.462
H3	C1	H5	110.462	H4	C1	H5	112.931
O6	N2	O7	125.727

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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