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	hartrees
Energy at 0K	-376.192096
Energy at 298.15K
HF Energy	-375.339531
Nuclear repulsion energy	121.508443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3137	22.25
2	A'	3124	3124	0.34
3	A'	3058	3058	21.82
4	A'	1515	1515	1.39
5	A'	1496	1496	1.09
6	A'	1435	1435	3.53
7	A'	1267	1267	68.54
8	A'	1086	1086	0.13
9	A'	989	989	7.36
10	A'	539	539	4.77
11	A'	264	264	0.47
12	A"	3195	3195	4.86
13	A"	3148	3148	8.83
14	A"	1508	1508	9.26
15	A"	1280	1280	0.29
16	A"	1013	1013	0.51
17	A"	754	754	3.97
18	A"	262	262	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.609	-1.419	0.000
C2	-0.580	-2.362	0.000
I3	0.000	0.633	0.000
H4	1.226	-1.534	0.884
H5	1.226	-1.534	-0.884
H6	-0.226	-3.395	0.000
H7	-1.200	-2.212	0.882
H8	-1.200	-2.212	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5168	2.1406	1.0846	1.0846	2.1447	2.1627	2.1627
C2	1.5168		3.0505	2.1741	2.1741	1.0920	1.0886	1.0886
I3	2.1406	3.0505		2.6427	2.6427	4.0343	3.2112	3.2112
H4	1.0846	2.1741	2.6427		1.7685	2.5200	2.5189	3.0764
H5	1.0846	2.1741	2.6427	1.7685		2.5200	3.0764	2.5189
H6	2.1447	1.0920	4.0343	2.5200	2.5200		1.7682	1.7682
H7	2.1627	1.0886	3.2112	2.5189	3.0764	1.7682		1.7638
H8	2.1627	1.0886	3.2112	3.0764	2.5189	1.7682	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.515	C1	C2	H7	111.155
C1	C2	H8	111.155	C2	C1	I3	111.906
C2	C1	H4	112.323	C2	C1	H5	112.323
I3	C1	H4	105.301	I3	C1	H5	105.301
H4	C1	H5	109.222	H6	C2	H7	108.359
H6	C2	H8	108.359	H7	C2	H8	108.211

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

using model chemistry: CCSD/Def2TZVPP

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: CCSD/Def2TZVPP

States and conformations

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