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	hartrees
Energy at 0K	-6966.304184
Energy at 298.15K
HF Energy	-6966.055892
Nuclear repulsion energy	210.192016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3028	23.30
2	A'	3099	3013	1.29
3	A'	3038	2954	16.74
4	A'	1580	1536	2.96
5	A'	1551	1508	5.27
6	A'	1489	1448	5.05
7	A'	1318	1282	66.89
8	A'	1082	1052	2.65
9	A'	979	952	7.63
10	A'	516	502	3.81
11	A'	261	254	0.66
12	A"	3170	3082	9.89
13	A"	3121	3034	10.03
14	A"	1573	1529	7.87
15	A"	1324	1287	0.39
16	A"	1050	1021	0.00
17	A"	774	752	7.36
18	A"	258	251	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.618	-1.475	0.000
C2	-0.589	-2.435	0.000
I3	0.000	0.655	0.000
H4	1.236	-1.605	0.892
H5	1.236	-1.605	-0.892
H6	-0.225	-3.474	0.000
H7	-1.212	-2.282	0.890
H8	-1.212	-2.282	-0.890

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5419	2.2181	1.0931	1.0931	2.1689	2.1889	2.1889
C2	1.5419		3.1451	2.1946	2.1946	1.1006	1.0972	1.0972
I3	2.2181	3.1451		2.7257	2.7257	4.1345	3.2992	3.2992
H4	1.0931	2.1946	2.7257		1.7848	2.5348	2.5397	3.1029
H5	1.0931	2.1946	2.7257	1.7848		2.5348	3.1029	2.5397
H6	2.1689	1.1006	4.1345	2.5348	2.5348		1.7848	1.7848
H7	2.1889	1.0972	3.2992	2.5397	3.1029	1.7848		1.7807
H8	2.1889	1.0972	3.2992	3.1029	2.5397	1.7848	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.183	C1	C2	H7	110.954
C1	C2	H8	110.954	C2	C1	I3	112.289
C2	C1	H4	111.656	C2	C1	H5	111.656
I3	C1	H4	105.728	I3	C1	H5	105.728
H4	C1	H5	109.448	H6	C2	H7	108.600
H6	C2	H8	108.600	H7	C2	H8	108.486

All results from a given calculation for C₂H₅I (Ethyl iodide)

using model chemistry: CCD/3-21G

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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All results from a given calculation for C2H5I (Ethyl iodide)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₂H₅I (Ethyl iodide)