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	hartrees
Energy at 0K	-244.937997
Energy at 298.15K
HF Energy	-244.650002
Nuclear repulsion energy	124.930443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3194	1.68
2	A'	3100	3100	1.38
3	A'	1493	1493	12.12
4	A'	1431	1431	3.92
5	A'	1400	1400	69.56
6	A'	1147	1147	0.41
7	A'	928	928	6.53
8	A'	666	666	19.78
9	A'	611	611	3.94
10	A"	3224	3224	0.07
11	A"	1616	1616	260.18
12	A"	1482	1482	50.08
13	A"	1121	1121	10.75
14	A"	481	481	0.96
15	A"	17	17	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.322	0.000
N2	-0.010	0.171	0.000
H3	1.043	-1.625	0.000
H4	-0.492	-1.660	0.902
H5	-0.492	-1.660	-0.902
O6	0.000	0.730	-1.088
O7	0.000	0.730	1.088

	C1	N2	H3	H4	H5	O6	O7
C1		1.4930	1.0860	1.0824	1.0824	2.3224	2.3224
N2	1.4930		2.0823	2.0977	2.0977	1.2234	1.2234
H3	1.0860	2.0823		1.7814	1.7814	2.7960	2.7960
H4	1.0824	2.0977	1.7814		1.8049	3.1492	2.4472
H5	1.0824	2.0977	1.7814	1.8049		2.4472	3.1492
O6	2.3224	1.2234	2.7960	3.1492	2.4472		2.1767
O7	2.3224	1.2234	2.7960	2.4472	3.1492	2.1767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.165	C1	N2	O7	117.165
N2	C1	H3	106.625	N2	C1	H4	108.019
N2	C1	H5	108.019	H3	C1	H4	110.474
H3	C1	H5	110.474	H4	C1	H5	112.968
O6	N2	O7	125.651

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

using model chemistry: B2PLYP/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	0.097
2	N	0.436
3	H	0.166
4	H	0.170
5	H	0.170
6	O	-0.519
7	O	-0.519

	x	y	z	Total
	0.014	-3.585	0.000	3.585
CHELPG
AIM
ESP

	x	y	z
x	3.387	-0.033	0.000
y	-0.033	5.022	0.000
z	0.000	0.000	5.686

<r²>	64.298
(<r²>)^1/2	8.019

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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