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	hartrees
Energy at 0K	-244.768182
Energy at 298.15K
HF Energy	-244.768182
Nuclear repulsion energy	125.359386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3063	1.43
2	A'	3120	2967	0.40
3	A'	1506	1432	36.60
4	A'	1486	1414	80.38
5	A'	1426	1356	10.48
6	A'	1150	1094	2.23
7	A'	961	914	13.98
8	A'	683	650	21.75
9	A'	623	592	5.83
10	A"	3254	3095	0.36
11	A"	1748	1662	278.19
12	A"	1488	1415	31.34
13	A"	1124	1069	7.37
14	A"	489	465	0.58
15	A"	43	41	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.314	0.000
N2	-0.012	0.173	0.000
H3	1.049	-1.620	0.000
H4	-0.493	-1.658	0.906
H5	-0.493	-1.658	-0.906
O6	0.001	0.725	-1.085
O7	0.001	0.725	1.085

	C1	N2	H3	H4	H5	O6	O7
C1		1.4866	1.0922	1.0883	1.0883	2.3097	2.3097
N2	1.4866		2.0840	2.0991	2.0991	1.2176	1.2176
H3	1.0922	2.0840		1.7894	1.7894	2.7889	2.7889
H4	1.0883	2.0991	1.7894		1.8124	3.1451	2.4410
H5	1.0883	2.0991	1.7894	1.8124		2.4410	3.1451
O6	2.3097	1.2176	2.7889	3.1451	2.4410		2.1699
O7	2.3097	1.2176	2.7889	2.4410	3.1451	2.1699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.974	C1	N2	O7	116.974
N2	C1	H3	106.827	N2	C1	H4	108.222
N2	C1	H5	108.222	H3	C1	H4	110.298
H3	C1	H5	110.298	H4	C1	H5	112.752
O6	N2	O7	126.019

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.405
2	N	0.461
3	H	0.235
4	H	0.227
5	H	0.227
6	O	-0.373
7	O	-0.373

	x	y	z	Total
	0.052	-3.482	0.000	3.482
CHELPG
AIM
ESP

	x	y	z
x	2.513	-0.028	0.000
y	-0.028	3.783	0.000
z	0.000	0.000	4.714

<r²>	63.501
(<r²>)^1/2	7.969

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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