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	hartrees
Energy at 0K	-245.049112
Energy at 298.15K
HF Energy	-245.049112
Nuclear repulsion energy	125.876281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3195	1.67
2	A'	3098	3098	0.65
3	A'	1494	1494	36.68
4	A'	1476	1476	62.38
5	A'	1413	1413	9.51
6	A'	1143	1143	1.08
7	A'	962	962	9.88
8	A'	687	687	20.25
9	A'	626	626	4.61
10	A"	3229	3229	0.09
11	A"	1683	1683	384.66
12	A"	1466	1466	39.24
13	A"	1118	1118	11.91
14	A"	493	493	1.13
15	A"	10	10	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.315	0.000
N2	-0.010	0.173	0.000
H3	1.045	-1.617	0.000
H4	-0.491	-1.658	0.903
H5	-0.491	-1.658	-0.903
O6	0.000	0.726	-1.076
O7	0.000	0.726	1.076

	C1	N2	H3	H4	H5	O6	O7
C1		1.4881	1.0871	1.0834	1.0834	2.3074	2.3074
N2	1.4881		2.0771	2.0968	2.0968	1.2099	1.2099
H3	1.0871	2.0771		1.7818	1.7818	2.7814	2.7814
H4	1.0834	2.0968	1.7818		1.8061	3.1366	2.4396
H5	1.0834	2.0968	1.7818	1.8061		2.4396	3.1366
O6	2.3074	1.2099	2.7814	3.1366	2.4396		2.1520
O7	2.3074	1.2099	2.7814	2.4396	3.1366	2.1520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.202	C1	N2	O7	117.202
N2	C1	H3	106.489	N2	C1	H4	108.224
N2	C1	H5	108.224	H3	C1	H4	110.358
H3	C1	H5	110.358	H4	C1	H5	112.932
O6	N2	O7	125.578

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.197
2	N	0.640
3	H	0.148
4	H	0.153
5	H	0.153
6	O	-0.448
7	O	-0.448

	x	y	z	Total
	0.022	-3.602	0.000	3.602
CHELPG
AIM
ESP

	x	y	z
x	3.498	-0.032	0.000
y	-0.032	5.024	0.000
z	0.000	0.000	5.668

<r²>	63.420
(<r²>)^1/2	7.964

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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