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	hartrees
Energy at 0K	-244.951509
Energy at 298.15K
HF Energy	-244.951509
Nuclear repulsion energy	125.522955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3216	0.94
2	A'	3109	3109	0.48
3	A'	1523	1523	87.87
4	A'	1449	1449	14.51
5	A'	1398	1398	7.66
6	A'	1132	1132	1.48
7	A'	971	971	8.48
8	A'	688	688	25.41
9	A'	623	623	4.93
10	A"	3240	3240	0.08
11	A"	1739	1739	418.56
12	A"	1444	1444	33.69
13	A"	1115	1115	11.36
14	A"	491	491	1.50
15	A"	108i	108i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.320	0.000
N2	-0.011	0.172	0.000
H3	1.054	-1.615	0.000
H4	-0.495	-1.653	0.912
H5	-0.495	-1.653	-0.912
O6	0.000	0.727	-1.079
O7	0.000	0.727	1.079

	C1	N2	H3	H4	H5	O6	O7
C1		1.4916	1.0942	1.0905	1.0905	2.3137	2.3137
N2	1.4916		2.0801	2.0971	2.0971	1.2134	1.2134
H3	1.0942	2.0801		1.7982	1.7982	2.7856	2.7856
H4	1.0905	2.0971	1.7982		1.8247	3.1427	2.4371
H5	1.0905	2.0971	1.7982	1.8247		2.4371	3.1427
O6	2.3137	1.2134	2.7856	3.1427	2.4371		2.1577
O7	2.3137	1.2134	2.7856	2.4371	3.1427	2.1577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.229	C1	N2	O7	117.229
N2	C1	H3	106.090	N2	C1	H4	107.608
N2	C1	H5	107.608	H3	C1	H4	110.787
H3	C1	H5	110.787	H4	C1	H5	113.576
O6	N2	O7	125.520

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	1.090
2	N	0.612
3	H	-0.117
4	H	-0.201
5	H	-0.201
6	O	-0.591
7	O	-0.591

	x	y	z	Total
	0.018	-3.717	0.000	3.717
CHELPG
AIM
ESP

	x	y	z
x	3.408	-0.032	0.000
y	-0.032	4.931	0.000
z	0.000	0.000	5.637

<r²>	63.790
(<r²>)^1/2	7.987

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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