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	hartrees
Energy at 0K	-376.303125
Energy at 298.15K
HF Energy	-375.339583
Nuclear repulsion energy	121.869632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	18.04
2	A'	3150	3150	1.42
3	A'	3082	3082	19.50
4	A'	1518	1518	1.56
5	A'	1498	1498	1.19
6	A'	1440	1440	4.18
7	A'	1271	1271	63.01
8	A'	1092	1092	0.11
9	A'	995	995	7.20
10	A'	546	546	3.44
11	A'	266	266	0.40
12	A"	3222	3222	3.53
13	A"	3171	3171	8.24
14	A"	1512	1512	10.00
15	A"	1286	1286	0.34
16	A"	1016	1016	0.42
17	A"	754	754	4.35
18	A"	264	264	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.607	-1.413	0.000
C2	-0.578	-2.356	0.000
I3	0.000	0.632	0.000
H4	1.222	-1.530	0.881
H5	1.222	-1.530	-0.881
H6	-0.226	-3.385	0.000
H7	-1.197	-2.206	0.879
H8	-1.197	-2.206	-0.879

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5146	2.1328	1.0805	1.0805	2.1412	2.1575	2.1575
C2	1.5146		3.0428	2.1677	2.1677	1.0881	1.0850	1.0850
I3	2.1328	3.0428		2.6344	2.6344	4.0233	3.2023	3.2023
H4	1.0805	2.1677	2.6344		1.7615	2.5132	2.5115	3.0665
H5	1.0805	2.1677	2.6344	1.7615		2.5132	3.0665	2.5115
H6	2.1412	1.0881	4.0233	2.5132	2.5132		1.7624	1.7624
H7	2.1575	1.0850	3.2023	2.5115	3.0665	1.7624		1.7575
H8	2.1575	1.0850	3.2023	3.0665	2.5115	1.7624	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.616	C1	C2	H7	111.106
C1	C2	H8	111.106	C2	C1	I3	111.958
C2	C1	H4	112.220	C2	C1	H5	112.220
I3	C1	H4	105.398	I3	C1	H5	105.398
H4	C1	H5	109.205	H6	C2	H7	108.382
H6	C2	H8	108.382	H7	C2	H8	108.163

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

using model chemistry: MP3=FULL/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: MP3=FULL/Def2TZVPP

States and conformations

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