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	hartrees
Energy at 0K	-244.859263
Energy at 298.15K
HF Energy	-244.859263
Nuclear repulsion energy	125.654126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3069	1.48
2	A'	3098	2974	0.26
3	A'	1479	1420	29.35
4	A'	1459	1401	82.24
5	A'	1410	1354	20.25
6	A'	1141	1095	1.41
7	A'	955	917	15.65
8	A'	683	655	16.75
9	A'	627	602	5.41
10	A"	3229	3100	0.06
11	A"	1682	1615	356.63
12	A"	1463	1405	38.41
13	A"	1116	1072	10.45
14	A"	492	472	0.67
15	A"	28	27	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.317	0.000
N2	-0.011	0.174	0.000
H3	1.047	-1.619	0.000
H4	-0.491	-1.659	0.905
H5	-0.491	-1.659	-0.905
O6	0.001	0.726	-1.079
O7	0.001	0.726	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4911	1.0895	1.0857	1.0857	2.3103	2.3103
N2	1.4911		2.0824	2.1005	2.1005	1.2118	1.2118
H3	1.0895	2.0824		1.7858	1.7858	2.7855	2.7855
H4	1.0857	2.1005	1.7858		1.8102	3.1415	2.4421
H5	1.0857	2.1005	1.7858	1.8102		2.4421	3.1415
O6	2.3103	1.2118	2.7855	3.1415	2.4421		2.1576
O7	2.3103	1.2118	2.7855	2.4421	3.1415	2.1576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.089	C1	N2	O7	117.089
N2	C1	H3	106.563	N2	C1	H4	108.177
N2	C1	H5	108.177	H3	C1	H4	110.362
H3	C1	H5	110.362	H4	C1	H5	112.947
O6	N2	O7	125.796

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

using model chemistry: HSEh1PBE/TZVP

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	-0.338
2	N	0.172
3	H	0.177
4	H	0.169
5	H	0.169
6	O	-0.175
7	O	-0.175

	x	y	z	Total
	0.039	-3.683	0.000	3.683
CHELPG
AIM
ESP

	x	y	z
x	2.875	-0.054	0.000
y	-0.054	4.282	0.000
z	0.000	0.000	5.350

<r²>	63.677
(<r²>)^1/2	7.980

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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