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	hartrees
Energy at 0K	-244.892252
Energy at 298.15K
HF Energy	-244.621462
Nuclear repulsion energy	124.688468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3201	2.46
2	A'	3103	3103	1.29
3	A'	1494	1494	12.17
4	A'	1429	1429	2.21
5	A'	1403	1403	91.44
6	A'	1146	1146	0.63
7	A'	931	931	11.03
8	A'	670	670	21.71
9	A'	607	607	5.07
10	A"	3229	3229	0.62
11	A"	1645	1645	209.26
12	A"	1481	1481	35.99
13	A"	1121	1121	9.57
14	A"	484	484	0.50
15	A"	40	40	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.323	0.000
N2	-0.013	0.174	0.000
H3	1.047	-1.627	0.000
H4	-0.494	-1.662	0.904
H5	-0.494	-1.662	-0.904
O6	0.002	0.730	-1.092
O7	0.002	0.730	1.092

	C1	N2	H3	H4	H5	O6	O7
C1		1.4971	1.0887	1.0852	1.0852	2.3253	2.3253
N2	1.4971		2.0896	2.1020	2.1020	1.2253	1.2253
H3	1.0887	2.0896		1.7870	1.7870	2.7999	2.7999
H4	1.0852	2.1020	1.7870		1.8081	3.1543	2.4498
H5	1.0852	2.1020	1.7870	1.8081		2.4498	3.1543
O6	2.3253	1.2253	2.7999	3.1543	2.4498		2.1835
O7	2.3253	1.2253	2.7999	2.4498	3.1543	2.1835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.980	C1	N2	O7	116.980
N2	C1	H3	106.762	N2	C1	H4	107.914
N2	C1	H5	107.914	H3	C1	H4	110.581
H3	C1	H5	110.581	H4	C1	H5	112.829
O6	N2	O7	126.002

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	-0.152
2	N	0.232
3	H	0.158
4	H	0.144
5	H	0.144
6	O	-0.263
7	O	-0.263

	x	y	z	Total
	0.045	-3.455	0.000	3.456
CHELPG
AIM
ESP

	x	y	z
x	2.555	-0.021	0.000
y	-0.021	3.970	0.000
z	0.000	0.000	4.984

<r²>	64.286
(<r²>)^1/2	8.018

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

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