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	hartrees
Energy at 0K	-245.077552
Energy at 298.15K
HF Energy	-245.077552
Nuclear repulsion energy	124.883881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3068	3.79
2	A'	3084	2980	1.16
3	A'	1492	1442	12.49
4	A'	1433	1385	43.65
5	A'	1410	1362	75.24
6	A'	1144	1106	1.29
7	A'	930	899	17.16
8	A'	666	643	17.17
9	A'	613	592	6.04
10	A"	3207	3099	1.86
11	A"	1652	1597	274.31
12	A"	1479	1430	42.79
13	A"	1119	1082	11.85
14	A"	484	468	0.59
15	A"	21	20	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.326	0.000
N2	-0.012	0.177	0.000
H3	1.048	-1.630	0.000
H4	-0.493	-1.667	0.904
H5	-0.493	-1.667	-0.904
O6	0.001	0.730	-1.087
O7	0.001	0.730	1.087

	C1	N2	H3	H4	H5	O6	O7
C1		1.5023	1.0897	1.0858	1.0858	2.3256	2.3256
N2	1.5023		2.0944	2.1093	2.1093	1.2199	1.2199
H3	1.0897	2.0944		1.7871	1.7871	2.8010	2.8010
H4	1.0858	2.1093	1.7871		1.8084	3.1556	2.4550
H5	1.0858	2.1093	1.7871	1.8084		2.4550	3.1556
O6	2.3256	1.2199	2.8010	3.1556	2.4550		2.1739
O7	2.3256	1.2199	2.8010	2.4550	3.1556	2.1739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.984	C1	N2	O7	116.984
N2	C1	H3	106.720	N2	C1	H4	108.093
N2	C1	H5	108.093	H3	C1	H4	110.462
H3	C1	H5	110.462	H4	C1	H5	112.769
O6	N2	O7	125.998

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.492
2	N	0.266
3	H	0.260
4	H	0.249
5	H	0.249
6	O	-0.266
7	O	-0.266

	x	y	z	Total
	0.050	-3.516	0.000	3.517
CHELPG
AIM
ESP

	x	y	z
x	2.544	-0.024	0.000
y	-0.024	3.969	0.000
z	0.000	0.000	4.930

<r²>	64.208
(<r²>)^1/2	8.013

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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