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	hartrees
Energy at 0K	-376.063322
Energy at 298.15K
HF Energy	-375.339523
Nuclear repulsion energy	122.190012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3233	21.77
2	A'	3220	3220	0.65
3	A'	3151	3151	21.76
4	A'	1565	1565	1.52
5	A'	1548	1548	1.51
6	A'	1486	1486	3.77
7	A'	1318	1318	76.04
8	A'	1123	1123	0.22
9	A'	1022	1022	8.23
10	A'	561	561	6.30
11	A'	274	274	0.54
12	A"	3294	3294	3.95
13	A"	3244	3244	9.18
14	A"	1558	1558	9.90
15	A"	1325	1325	0.29
16	A"	1053	1053	0.51
17	A"	780	780	4.34
18	A"	270	270	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.603	-1.409	0.000
C2	-0.575	-2.353	0.000
I3	0.000	0.630	0.000
H4	1.217	-1.525	0.877
H5	1.217	-1.525	-0.877
H6	-0.218	-3.376	0.000
H7	-1.192	-2.209	0.876
H8	-1.192	-2.209	-0.876

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5093	2.1269	1.0767	1.0767	2.1313	2.1513	2.1513
C2	1.5093		3.0380	2.1598	2.1598	1.0842	1.0808	1.0808
I3	2.1269	3.0380		2.6260	2.6260	4.0126	3.2013	3.2013
H4	1.0767	2.1598	2.6260		1.7540	2.5007	2.5040	3.0564
H5	1.0767	2.1598	2.6260	1.7540		2.5007	3.0564	2.5040
H6	2.1313	1.0842	4.0126	2.5007	2.5007		1.7549	1.7549
H7	2.1513	1.0808	3.2013	2.5040	3.0564	1.7549		1.7512
H8	2.1513	1.0808	3.2013	3.0564	2.5040	1.7549	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.437	C1	C2	H7	111.243
C1	C2	H8	111.243	C2	C1	I3	112.218
C2	C1	H4	112.189	C2	C1	H5	112.189
I3	C1	H4	105.358	I3	C1	H5	105.358
H4	C1	H5	109.081	H6	C2	H7	108.300
H6	C2	H8	108.300	H7	C2	H8	108.222

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

using model chemistry: CID/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: CID/Def2TZVPP

States and conformations

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