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	hartrees
Energy at 0K	-243.336486
Energy at 298.15K
HF Energy	-243.156653
Nuclear repulsion energy	120.244690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3219	2.02
2	A'	3126	3126	0.78
3	A'	1560	1560	13.71
4	A'	1444	1444	1.95
5	A'	1184	1184	48.86
6	A'	1145	1145	2.31
7	A'	806	806	1.47
8	A'	590	590	23.35
9	A'	520	520	3.39
10	A"	3252	3252	0.24
11	A"	1561	1561	5.69
12	A"	1382	1382	53.02
13	A"	1092	1092	8.85
14	A"	422	422	0.24
15	A"	16	16	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.347	0.000
N2	-0.015	0.166	0.000
H3	1.047	-1.659	0.000
H4	-0.502	-1.669	0.905
H5	-0.502	-1.669	-0.905
O6	0.003	0.745	-1.158
O7	0.003	0.745	1.158

	C1	N2	H3	H4	H5	O6	O7
C1		1.5136	1.0894	1.0853	1.0853	2.3915	2.3915
N2	1.5136		2.1116	2.1036	2.1036	1.2949	1.2949
H3	1.0894	2.1116		1.7940	1.7940	2.8653	2.8653
H4	1.0853	2.1036	1.7940		1.8101	3.2157	2.4795
H5	1.0853	2.1036	1.7940	1.8101		2.4795	3.2157
O6	2.3915	1.2949	2.8653	3.2157	2.4795		2.3163
O7	2.3915	1.2949	2.8653	2.4795	3.2157	2.3163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.542	C1	N2	O7	116.542
N2	C1	H3	107.302	N2	C1	H4	106.918
N2	C1	H5	106.918	H3	C1	H4	111.170
H3	C1	H5	111.170	H4	C1	H5	113.011
O6	N2	O7	126.863

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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	-0.382
2	N	0.208
3	H	0.253
4	H	0.244
5	H	0.244
6	O	-0.283
7	O	-0.283

	x	y	z	Total
	0.058	-3.445	0.000	3.446
CHELPG
AIM
ESP

	x	y	z
x	2.033	-0.011	0.000
y	-0.011	3.361	0.000
z	0.000	0.000	4.598

<r²>	67.424
(<r²>)^1/2	8.211

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

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