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	hartrees
Energy at 0K	-244.990848
Energy at 298.15K
HF Energy	-244.990848
Nuclear repulsion energy	122.628986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3088	2.45
2	A'	3012	2996	1.35
3	A'	1441	1434	12.53
4	A'	1374	1367	2.56
5	A'	1312	1305	96.80
6	A'	1093	1087	0.49
7	A'	859	855	13.87
8	A'	615	612	10.79
9	A'	573	570	3.31
10	A"	3136	3119	0.53
11	A"	1516	1508	243.52
12	A"	1426	1419	71.11
13	A"	1071	1065	12.37
14	A"	458	455	0.86
15	A"	27	26	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.348	0.000
N2	-0.010	0.173	0.000
H3	1.057	-1.652	0.000
H4	-0.498	-1.689	0.913
H5	-0.498	-1.689	-0.913
O6	0.001	0.744	-1.110
O7	0.001	0.744	1.110

	C1	N2	H3	H4	H5	O6	O7
C1		1.5212	1.0989	1.0951	1.0951	2.3681	2.3681
N2	1.5212		2.1141	2.1310	2.1310	1.2479	1.2479
H3	1.0989	2.1141		1.8035	1.8035	2.8438	2.8438
H4	1.0951	2.1310	1.8035		1.8264	3.2035	2.4918
H5	1.0951	2.1310	1.8035	1.8264		2.4918	3.2035
O6	2.3681	1.2479	2.8438	3.2035	2.4918		2.2193
O7	2.3681	1.2479	2.8438	2.4918	3.2035	2.2193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.218	C1	N2	O7	117.218
N2	C1	H3	106.471	N2	C1	H4	107.970
N2	C1	H5	107.970	H3	C1	H4	110.570
H3	C1	H5	110.570	H4	C1	H5	113.007
O6	N2	O7	125.543

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

using model chemistry: BLYP/6-31+G**

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	-0.341
2	N	-0.026
3	H	0.187
4	H	0.187
5	H	0.187
6	O	-0.098
7	O	-0.098

	x	y	z	Total
	0.029	-3.702	0.000	3.702
CHELPG
AIM
ESP

	x	y	z
x	3.217	-0.057	0.000
y	-0.057	5.086	0.000
z	0.000	0.000	5.851

<r²>	66.356
(<r²>)^1/2	8.146

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

using model chemistry: BLYP/6-31+G**

States and conformations

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