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	hartrees
Energy at 0K	-244.927519
Energy at 298.15K
HF Energy	-244.927519
Nuclear repulsion energy	123.878450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3131	3.98
2	A'	3027	3027	2.17
3	A'	1426	1426	10.56
4	A'	1380	1380	50.74
5	A'	1346	1346	50.95
6	A'	1093	1093	0.49
7	A'	889	889	15.25
8	A'	634	634	11.13
9	A'	591	591	3.25
10	A"	3163	3163	1.51
11	A"	1576	1576	289.48
12	A"	1410	1410	38.17
13	A"	1074	1074	8.93
14	A"	467	467	0.93
15	A"	24i	24i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.337	0.000
N2	-0.010	0.175	0.000
H3	1.058	-1.637	0.000
H4	-0.497	-1.678	0.915
H5	-0.497	-1.678	-0.915
O6	0.000	0.737	-1.095
O7	0.000	0.737	1.095

	C1	N2	H3	H4	H5	O6	O7
C1		1.5120	1.0993	1.0955	1.0955	2.3448	2.3448
N2	1.5120		2.1038	2.1233	2.1233	1.2308	1.2308
H3	1.0993	2.1038		1.8040	1.8040	2.8201	2.8201
H4	1.0955	2.1233	1.8040		1.8292	3.1808	2.4718
H5	1.0955	2.1233	1.8040	1.8292		2.4718	3.1808
O6	2.3448	1.2308	2.8201	3.1808	2.4718		2.1907
O7	2.3448	1.2308	2.8201	2.4718	3.1808	2.1907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.124	C1	N2	O7	117.124
N2	C1	H3	106.269	N2	C1	H4	107.966
N2	C1	H5	107.966	H3	C1	H4	110.561
H3	C1	H5	110.561	H4	C1	H5	113.208
O6	N2	O7	125.734

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

using model chemistry: B97D3/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	1.026
2	N	0.657
3	H	-0.106
4	H	-0.179
5	H	-0.179
6	O	-0.609
7	O	-0.609

	x	y	z	Total
	0.024	-3.475	0.000	3.475
CHELPG
AIM
ESP

	x	y	z
x	3.576	-0.040	0.000
y	-0.040	5.495	0.000
z	0.000	0.000	5.870

<r²>	65.124
(<r²>)^1/2	8.070

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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