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	hartrees
Energy at 0K	-243.885183
Energy at 298.15K
HF Energy	-243.885183
Nuclear repulsion energy	125.857312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3100	2.66
2	A'	3005	3005	0.15
3	A'	1432	1432	80.83
4	A'	1391	1391	28.92
5	A'	1329	1329	28.00
6	A'	1085	1085	2.52
7	A'	944	944	16.60
8	A'	673	673	13.22
9	A'	612	612	2.63
10	A"	3131	3131	0.67
11	A"	1639	1639	307.37
12	A"	1386	1386	37.56
13	A"	1059	1059	3.84
14	A"	477	477	0.76
15	A"	30	30	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	-1.303	0.000
N2	-0.010	0.170	0.000
H3	1.053	-1.610	0.000
H4	-0.490	-1.653	0.913
H5	-0.490	-1.653	-0.913
O6	-0.000	0.721	-1.081
O7	-0.000	0.721	1.081

	C1	N2	H3	H4	H5	O6	O7
C1		1.4721	1.0972	1.0934	1.0934	2.2947	2.2947
N2	1.4721		2.0730	2.0937	2.0937	1.2140	1.2140
H3	1.0972	2.0730		1.7930	1.7930	2.7776	2.7776
H4	1.0934	2.0937	1.7930		1.8257	3.1388	2.4298
H5	1.0934	2.0937	1.7930	1.8257		2.4298	3.1388
O6	2.2947	1.2140	2.7776	3.1388	2.4298		2.1624
O7	2.2947	1.2140	2.7776	2.4298	3.1388	2.1624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.040	C1	N2	O7	117.040
N2	C1	H3	106.665	N2	C1	H4	108.494
N2	C1	H5	108.494	H3	C1	H4	109.873
H3	C1	H5	109.873	H4	C1	H5	113.212
O6	N2	O7	125.902

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

using model chemistry: SVWN/6-311+G(3df,2p)

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	0.014
2	N	0.385
3	H	0.184
4	H	0.186
5	H	0.186
6	O	-0.478
7	O	-0.478

	x	y	z	Total
	0.040	-3.495	0.000	3.496
CHELPG
AIM
ESP

	x	y	z
x	3.500	-0.047	0.000
y	-0.047	5.272	0.000
z	0.000	0.000	5.669

<r²>	63.468
(<r²>)^1/2	7.967

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

using model chemistry: SVWN/6-311+G(3df,2p)

States and conformations

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