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	hartrees
Energy at 0K	-49.134251
Energy at 298.15K
HF Energy	-49.134251
Nuclear repulsion energy	67.561676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3098	14.43
2	A'	3088	2990	3.28
3	A'	1483	1436	19.24
4	A'	1434	1389	0.56
5	A'	1307	1265	65.09
6	A'	1139	1103	1.70
7	A'	865	838	3.25
8	A'	606	587	27.29
9	A'	554	536	2.94
10	A"	3227	3125	4.47
11	A"	1512	1464	70.96
12	A"	1458	1412	147.86
13	A"	1106	1071	15.67
14	A"	449	435	0.56
15	A"	32i	31i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.362	0.000
N2	-0.010	0.162	0.000
H3	1.055	-1.676	0.000
H4	-0.504	-1.697	0.914
H5	-0.504	-1.697	-0.914
O6	0.001	0.757	-1.142
O7	0.001	0.757	1.142

	C1	N2	H3	H4	H5	O6	O7
C1		1.5240	1.1001	1.0969	1.0969	2.4070	2.4070
N2	1.5240		2.1245	2.1298	2.1298	1.2879	1.2879
H3	1.1001	2.1245		1.8080	1.8080	2.8870	2.8870
H4	1.0969	2.1298	1.8080		1.8279	3.2410	2.5156
H5	1.0969	2.1298	1.8080	1.8279		2.5156	3.2410
O6	2.4070	1.2879	2.8870	3.2410	2.5156		2.2846
O7	2.4070	1.2879	2.8870	2.5156	3.2410	2.2846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.496	C1	N2	O7	117.496
N2	C1	H3	107.000	N2	C1	H4	107.588
N2	C1	H5	107.588	H3	C1	H4	110.759
H3	C1	H5	110.759	H4	C1	H5	112.867
O6	N2	O7	124.988

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	-0.456
2	N	0.036
3	H	0.222
4	H	0.227
5	H	0.227
6	O	-0.128
7	O	-0.128

	x	y	z	Total
	0.034	-4.221	0.000	4.221
CHELPG
AIM
ESP

	x	y	z
x	2.243	-0.076	0.000
y	-0.076	3.796	0.000
z	0.000	0.000	5.376

<r²>	56.707
(<r²>)^1/2	7.530

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-)