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	hartrees
Energy at 0K	-244.972198
Energy at 298.15K
HF Energy	-244.972198
Nuclear repulsion energy	125.826706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3199	0.53
2	A'	3098	3098	0.08
3	A'	1517	1517	109.22
4	A'	1481	1481	19.37
5	A'	1416	1416	9.07
6	A'	1144	1144	2.11
7	A'	973	973	14.27
8	A'	695	695	25.60
9	A'	626	626	6.80
10	A"	3222	3222	0.07
11	A"	1757	1757	375.26
12	A"	1470	1470	31.94
13	A"	1125	1125	12.11
14	A"	498	498	0.78
15	A"	83i	83i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.318	0.000
N2	-0.013	0.176	0.000
H3	1.049	-1.614	0.000
H4	-0.493	-1.652	0.906
H5	-0.493	-1.652	-0.906
O6	0.001	0.725	-1.077
O7	0.001	0.725	1.077

	C1	N2	H3	H4	H5	O6	O7
C1		1.4937	1.0889	1.0851	1.0851	2.3089	2.3089
N2	1.4937		2.0813	2.0962	2.0962	1.2088	1.2088
H3	1.0889	2.0813		1.7892	1.7892	2.7800	2.7800
H4	1.0851	2.0962	1.7892		1.8120	3.1347	2.4338
H5	1.0851	2.0962	1.7892	1.8120		2.4338	3.1347
O6	2.3089	1.2088	2.7800	3.1347	2.4338		2.1539
O7	2.3089	1.2088	2.7800	2.4338	3.1347	2.1539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.989	C1	N2	O7	116.989
N2	C1	H3	106.336	N2	C1	H4	107.702
N2	C1	H5	107.702	H3	C1	H4	110.770
H3	C1	H5	110.770	H4	C1	H5	113.225
O6	N2	O7	125.988

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

using model chemistry: M06-2X/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	-0.227
2	N	0.261
3	H	0.189
4	H	0.174
5	H	0.174
6	O	-0.285
7	O	-0.285

	x	y	z	Total
	0.047	-3.687	0.000	3.688
CHELPG
AIM
ESP

	x	y	z
x	2.519	-0.022	0.000
y	-0.022	3.855	0.000
z	0.000	0.000	4.944

<r²>	63.455
(<r²>)^1/2	7.966

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

using model chemistry: M06-2X/6-311G**

States and conformations

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