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	hartrees
Energy at 0K	-241.690043
Energy at 298.15K
HF Energy	-241.690043
Nuclear repulsion energy	118.886118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3562	3.63
2	A'	3373	3373	8.00
3	A'	1621	1621	8.07
4	A'	1501	1501	0.03
5	A'	1382	1382	34.71
6	A'	1127	1127	0.23
7	A'	916	916	9.01
8	A'	573	573	16.60
9	A'	520	520	0.85
10	A"	3575	3575	4.96
11	A"	1729	1729	37.76
12	A"	1626	1626	17.17
13	A"	1110	1110	2.34
14	A"	414	414	0.66
15	A"	74i	74i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.384	0.000
N2	-0.003	0.174	0.000
H3	1.047	-1.722	0.000
H4	-0.516	-1.719	0.909
H5	-0.516	-1.719	-0.909
O6	0.000	0.765	-1.155
O7	0.000	0.765	1.155

	C1	N2	H3	H4	H5	O6	O7
C1		1.5588	1.0993	1.0979	1.0979	2.4406	2.4406
N2	1.5588		2.1673	2.1622	2.1622	1.2976	1.2976
H3	1.0993	2.1673		1.8077	1.8077	2.9351	2.9351
H4	1.0979	2.1622	1.8077		1.8188	3.2714	2.5495
H5	1.0979	2.1622	1.8077	1.8188		2.5495	3.2714
O6	2.4406	1.2976	2.9351	3.2714	2.5495		2.3103
O7	2.4406	1.2976	2.9351	2.5495	3.2714	2.3103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.096	C1	N2	O7	117.096
N2	C1	H3	107.995	N2	C1	H4	107.688
N2	C1	H5	107.688	H3	C1	H4	110.724
H3	C1	H5	110.724	H4	C1	H5	111.849
O6	N2	O7	125.806

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

using model chemistry: M06-2X/STO-3G

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	-0.140
2	N	0.095
3	H	0.109
4	H	0.111
5	H	0.111
6	O	-0.143
7	O	-0.143

	x	y	z	Total
	0.015	-2.685	0.000	2.685
CHELPG
AIM
ESP

	x	y	z
x	1.135	-0.014	0.000
y	-0.014	2.354	0.000
z	0.000	0.000	3.162

<r²>	67.750
(<r²>)^1/2	8.231

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

using model chemistry: M06-2X/STO-3G

States and conformations

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