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	hartrees
Energy at 0K	-241.703627
Energy at 298.15K
HF Energy	-241.703627
Nuclear repulsion energy	117.125769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3119	0.94
2	A'	3304	2949	5.57
3	A'	1609	1436	7.66
4	A'	1474	1315	0.07
5	A'	1277	1140	40.85
6	A'	1094	976	0.20
7	A'	850	758	15.28
8	A'	540	482	10.51
9	A'	485	433	0.23
10	A"	3510	3132	1.72
11	A"	1636	1460	2.32
12	A"	1596	1425	32.38
13	A"	1081	964	0.71
14	A"	397	355	0.50
15	A"	29i	26i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.407	0.000
N2	-0.003	0.178	0.000
H3	1.051	-1.743	0.000
H4	-0.518	-1.744	0.913
H5	-0.518	-1.744	-0.913
O6	0.000	0.776	-1.175
O7	0.000	0.776	1.175

	C1	N2	H3	H4	H5	O6	O7
C1		1.5852	1.1035	1.1024	1.1024	2.4794	2.4794
N2	1.5852		2.1918	2.1893	2.1893	1.3187	1.3187
H3	1.1035	2.1918		1.8153	1.8153	2.9722	2.9722
H4	1.1024	2.1893	1.8153		1.8255	3.3136	2.5863
H5	1.1024	2.1893	1.8153	1.8255		2.5863	3.3136
O6	2.4794	1.3187	2.9722	3.3136	2.5863		2.3505
O7	2.4794	1.3187	2.9722	2.5863	3.3136	2.3505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.968	C1	N2	O7	116.968
N2	C1	H3	107.867	N2	C1	H4	107.745
N2	C1	H5	107.745	H3	C1	H4	110.761
H3	C1	H5	110.761	H4	C1	H5	111.787
O6	N2	O7	126.062

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

using model chemistry: B3LYP/STO-3G

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	-0.151
2	N	0.074
3	H	0.108
4	H	0.110
5	H	0.110
6	O	-0.125
7	O	-0.125

	x	y	z	Total
	0.015	-2.502	0.000	2.503
CHELPG
AIM
ESP

	x	y	z
x	1.165	-0.013	0.000
y	-0.013	2.513	0.000
z	0.000	0.000	3.139

<r²>	69.329
(<r²>)^1/2	8.326

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

using model chemistry: B3LYP/STO-3G

States and conformations

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