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	hartrees
Energy at 0K	-49.215926
Energy at 298.15K
HF Energy	-49.215926
Nuclear repulsion energy	69.048393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3077	10.66
2	A'	3091	2985	3.26
3	A'	1473	1422	11.15
4	A'	1424	1375	51.46
5	A'	1399	1351	38.53
6	A'	1126	1087	2.00
7	A'	904	873	8.24
8	A'	638	616	23.27
9	A'	584	564	4.84
10	A"	3214	3104	4.22
11	A"	1643	1587	292.10
12	A"	1460	1410	36.23
13	A"	1104	1066	9.20
14	A"	461	445	0.69
15	A"	26i	26i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.342	0.000
N2	-0.011	0.172	0.000
H3	1.058	-1.647	0.000
H4	-0.500	-1.683	0.915
H5	-0.500	-1.683	-0.915
O6	0.001	0.741	-1.107
O7	0.001	0.741	1.107

	C1	N2	H3	H4	H5	O6	O7
C1		1.5139	1.1007	1.0973	1.0973	2.3587	2.3587
N2	1.5139		2.1102	2.1253	2.1253	1.2449	1.2449
H3	1.1007	2.1102		1.8071	1.8071	2.8368	2.8368
H4	1.0973	2.1253	1.8071		1.8302	3.1961	2.4824
H5	1.0973	2.1253	1.8071	1.8302		2.4824	3.1961
O6	2.3587	1.2449	2.8368	3.1961	2.4824		2.2146
O7	2.3587	1.2449	2.8368	2.4824	3.1961	2.2146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.183	C1	N2	O7	117.183
N2	C1	H3	106.554	N2	C1	H4	107.900
N2	C1	H5	107.900	H3	C1	H4	110.595
H3	C1	H5	110.595	H4	C1	H5	113.012
O6	N2	O7	125.610

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

using model chemistry: B3LYP/CEP-31G*

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	-0.567
2	N	0.176
3	H	0.220
4	H	0.231
5	H	0.231
6	O	-0.146
7	O	-0.146

	x	y	z	Total
	0.024	-3.792	0.000	3.792
CHELPG
AIM
ESP

	x	y	z
x	2.484	-0.068	0.000
y	-0.068	3.970	0.000
z	0.000	0.000	5.118

<r²>	54.741
(<r²>)^1/2	7.399

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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