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	hartrees
Energy at 0K	-244.902133
Energy at 298.15K
HF Energy	-244.902133
Nuclear repulsion energy	125.483931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3061	0.61
2	A'	3117	2962	0.17
3	A'	1530	1454	102.17
4	A'	1487	1413	17.00
5	A'	1419	1349	5.89
6	A'	1145	1088	2.17
7	A'	971	923	11.99
8	A'	689	655	27.56
9	A'	621	590	6.71
10	A"	3246	3085	0.00
11	A"	1786	1697	330.70
12	A"	1478	1404	28.30
13	A"	1124	1068	9.83
14	A"	492	468	0.84
15	A"	89i	85i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.317	0.000
N2	-0.012	0.174	0.000
H3	1.049	-1.619	0.000
H4	-0.494	-1.653	0.907
H5	-0.494	-1.653	-0.907
O6	0.001	0.726	-1.082
O7	0.001	0.726	1.082

	C1	N2	H3	H4	H5	O6	O7
C1		1.4909	1.0903	1.0866	1.0866	2.3118	2.3118
N2	1.4909		2.0827	2.0955	2.0955	1.2148	1.2148
H3	1.0903	2.0827		1.7905	1.7905	2.7865	2.7865
H4	1.0866	2.0955	1.7905		1.8139	3.1399	2.4359
H5	1.0866	2.0955	1.7905	1.8139		2.4359	3.1399
O6	2.3118	1.2148	2.7865	3.1399	2.4359		2.1640
O7	2.3118	1.2148	2.7865	2.4359	3.1399	2.1640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.026	C1	N2	O7	117.026
N2	C1	H3	106.545	N2	C1	H4	107.747
N2	C1	H5	107.747	H3	C1	H4	110.667
H3	C1	H5	110.667	H4	C1	H5	113.160
O6	N2	O7	125.917

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

using model chemistry: M06-2X/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	-0.245
2	N	0.453
3	H	0.194
4	H	0.184
5	H	0.184
6	O	-0.385
7	O	-0.385

	x	y	z	Total
	0.048	-3.627	0.000	3.627
CHELPG
AIM
ESP

	x	y	z
x	2.539	-0.021	0.000
y	-0.021	3.761	0.000
z	0.000	0.000	4.796

<r²>	63.493
(<r²>)^1/2	7.968

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

using model chemistry: M06-2X/6-31G**

States and conformations

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