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	hartrees
Energy at 0K	-245.010948
Energy at 298.15K
HF Energy	-245.010948
Nuclear repulsion energy	125.994601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	0.78
2	A'	3101	3101	0.24
3	A'	1515	1515	92.62
4	A'	1478	1478	18.81
5	A'	1415	1415	6.03
6	A'	1146	1146	1.49
7	A'	972	972	10.83
8	A'	693	693	24.43
9	A'	634	634	6.10
10	A"	3222	3222	0.06
11	A"	1725	1725	423.20
12	A"	1470	1470	33.58
13	A"	1123	1123	13.70
14	A"	497	497	1.14
15	A"	82i	82i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.316	0.000
N2	-0.010	0.174	0.000
H3	1.046	-1.612	0.000
H4	-0.492	-1.651	0.905
H5	-0.492	-1.651	-0.905
O6	0.000	0.724	-1.075
O7	0.000	0.724	1.075

	C1	N2	H3	H4	H5	O6	O7
C1		1.4904	1.0872	1.0832	1.0832	2.3063	2.3063
N2	1.4904		2.0757	2.0937	2.0937	1.2076	1.2076
H3	1.0872	2.0757		1.7848	1.7848	2.7768	2.7768
H4	1.0832	2.0937	1.7848		1.8100	3.1315	2.4320
H5	1.0832	2.0937	1.7848	1.8100		2.4320	3.1315
O6	2.3063	1.2076	2.7768	3.1315	2.4320		2.1501
O7	2.3063	1.2076	2.7768	2.4320	3.1315	2.1501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.092	C1	N2	O7	117.092
N2	C1	H3	106.226	N2	C1	H4	107.835
N2	C1	H5	107.835	H3	C1	H4	110.643
H3	C1	H5	110.643	H4	C1	H5	113.325
O6	N2	O7	125.796

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

using model chemistry: M06-2X/Def2TZVPP

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	-0.284
2	N	0.404
3	H	0.171
4	H	0.166
5	H	0.166
6	O	-0.311
7	O	-0.311

	x	y	z	Total
	0.024	-3.693	0.000	3.693
CHELPG
AIM
ESP

	x	y	z
x	3.036	-0.031	0.000
y	-0.031	4.426	0.000
z	0.000	0.000	5.385

<r²>	63.397
(<r²>)^1/2	7.962

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

using model chemistry: M06-2X/Def2TZVPP

States and conformations

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