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	hartrees
Energy at 0K	-244.781080
Energy at 298.15K	-244.785761
HF Energy	-244.552420
Nuclear repulsion energy	124.217639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3068	1.87
2	A'	3133	2974	1.21
3	A'	1522	1445	10.42
4	A'	1449	1376	0.62
5	A'	1416	1345	80.78
6	A'	1160	1101	0.80
7	A'	928	881	7.62
8	A'	664	630	24.54
9	A'	602	571	5.39
10	A"	3261	3096	0.56
11	A"	1666	1582	180.17
12	A"	1512	1435	35.66
13	A"	1133	1075	8.18
14	A"	480	456	0.53
15	A"	13	12	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	-1.318	0.000
N2	-0.085	0.179	0.000
H3	1.080	-1.571	0.000
H4	-0.455	-1.689	0.904
H5	-0.455	-1.689	-0.904
O6	0.019	0.725	-1.092
O7	0.019	0.725	1.092

	C1	N2	H3	H4	H5	O6	O7
C1		1.4998	1.0906	1.0865	1.0865	2.3164	2.3164
N2	1.4998		2.1018	2.1077	2.1077	1.2255	1.2255
H3	1.0906	2.1018		1.7856	1.7856	2.7548	2.7548
H4	1.0865	2.1077	1.7856		1.8085	3.1683	2.4677
H5	1.0865	2.1077	1.7856	1.8085		2.4677	3.1683
O6	2.3164	1.2255	2.7548	3.1683	2.4677		2.1836
O7	2.3164	1.2255	2.7548	2.4677	3.1683	2.1836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.050	C1	N2	O7	116.050
N2	C1	H3	107.409	N2	C1	H4	108.098
N2	C1	H5	108.098	H3	C1	H4	110.198
H3	C1	H5	110.198	H4	C1	H5	112.655
O6	N2	O7	125.969

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

using model chemistry: B2PLYP/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	-0.344
2	N	0.421
3	H	0.217
4	H	0.210
5	H	0.210
6	O	-0.357
7	O	-0.357

	x	y	z	Total
	0.042	-3.470	0.000	3.470
CHELPG
AIM
ESP

	x	y	z
x	2.498	-0.024	0.000
y	-0.024	3.782	0.000
z	0.000	0.000	4.790

<r²>	64.438
(<r²>)^1/2	8.027

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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