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	hartrees
Energy at 0K	-245.054717
Energy at 298.15K
HF Energy	-245.054717
Nuclear repulsion energy	124.543269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3082	2.08
2	A'	3079	2988	0.85
3	A'	1454	1411	17.83
4	A'	1432	1390	65.25
5	A'	1388	1347	21.32
6	A'	1124	1091	0.87
7	A'	926	899	10.17
8	A'	659	639	18.42
9	A'	610	592	4.27
10	A"	3210	3115	0.18
11	A"	1632	1584	331.32
12	A"	1438	1395	39.44
13	A"	1102	1070	11.27
14	A"	478	463	1.19
15	A"	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.328	0.000
N2	-0.010	0.172	0.000
H3	1.053	-1.632	0.000
H4	-0.496	-1.668	0.912
H5	-0.496	-1.668	-0.912
O6	0.000	0.733	-1.089
O7	0.000	0.733	1.089

	C1	N2	H3	H4	H5	O6	O7
C1		1.4998	1.0961	1.0922	1.0922	2.3309	2.3309
N2	1.4998		2.0937	2.1099	2.1099	1.2252	1.2252
H3	1.0961	2.0937		1.7980	1.7980	2.8085	2.8085
H4	1.0922	2.1099	1.7980		1.8235	3.1642	2.4577
H5	1.0922	2.1099	1.7980	1.8235		2.4577	3.1642
O6	2.3309	1.2252	2.8085	3.1642	2.4577		2.1782
O7	2.3309	1.2252	2.8085	2.4577	3.1642	2.1782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.252	C1	N2	O7	117.252
N2	C1	H3	106.478	N2	C1	H4	107.944
N2	C1	H5	107.944	H3	C1	H4	110.495
H3	C1	H5	110.495	H4	C1	H5	113.193
O6	N2	O7	125.480

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

using model chemistry: B3LYPultrafine/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	1.183
2	N	0.660
3	H	-0.166
4	H	-0.231
5	H	-0.231
6	O	-0.607
7	O	-0.607

	x	y	z	Total
	0.023	-3.638	0.000	3.639
CHELPG
AIM
ESP

	x	y	z
x	3.494	-0.039	0.000
y	-0.039	5.207	0.000
z	0.000	0.000	5.779

<r²>	64.668
(<r²>)^1/2	8.042

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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