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	hartrees
Energy at 0K	-243.358239
Energy at 298.15K
HF Energy	-243.358239
Nuclear repulsion energy	122.010393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3088	0.86
2	A'	3115	2992	0.00
3	A'	1533	1473	17.93
4	A'	1425	1369	4.02
5	A'	1252	1203	89.84
6	A'	1137	1092	1.95
7	A'	859	825	5.17
8	A'	620	595	21.11
9	A'	554	532	4.41
10	A"	3252	3123	0.00
11	A"	1540	1479	0.41
12	A"	1440	1383	135.35
13	A"	1090	1047	12.77
14	A"	437	420	0.33
15	A"	32	31	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	-1.333	0.000
N2	-0.015	0.169	0.000
H3	1.051	-1.640	0.000
H4	-0.500	-1.660	0.907
H5	-0.500	-1.660	-0.907
O6	0.003	0.736	-1.134
O7	0.003	0.736	1.134

	C1	N2	H3	H4	H5	O6	O7
C1		1.5015	1.0924	1.0875	1.0875	2.3589	2.3589
N2	1.5015		2.0995	2.0982	2.0982	1.2682	1.2682
H3	1.0924	2.0995		1.7965	1.7965	2.8335	2.8335
H4	1.0875	2.0982	1.7965		1.8148	3.1875	2.4582
H5	1.0875	2.0982	1.7965	1.8148		2.4582	3.1875
O6	2.3589	1.2682	2.8335	3.1875	2.4582		2.2686
O7	2.3589	1.2682	2.8335	2.4582	3.1875	2.2686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.539	C1	N2	O7	116.539
N2	C1	H3	107.013	N2	C1	H4	107.188
N2	C1	H5	107.188	H3	C1	H4	111.004
H3	C1	H5	111.004	H4	C1	H5	113.104
O6	N2	O7	126.868

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

using model chemistry: PBE1PBE/3-21G

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	-0.454
2	N	0.236
3	H	0.284
4	H	0.272
5	H	0.272
6	O	-0.305
7	O	-0.305

	x	y	z	Total
	0.071	-3.567	0.000	3.567
CHELPG
AIM
ESP

<r²>	65.938
(<r²>)^1/2	8.120

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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