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	hartrees
Energy at 0K	-6996.499554
Energy at 298.15K
HF Energy	-6995.475723
Nuclear repulsion energy	213.440695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3126	26.38
2	A'	3113	3113	0.74
3	A'	3048	3048	24.05
4	A'	1530	1530	2.93
5	A'	1514	1514	2.24
6	A'	1454	1454	6.50
7	A'	1294	1294	76.71
8	A'	1097	1097	0.47
9	A'	997	997	9.18
10	A'	516	516	5.93
11	A'	267	267	0.85
12	A"	3182	3182	8.00
13	A"	3142	3142	10.00
14	A"	1521	1521	11.62
15	A"	1291	1291	0.55
16	A"	1034	1034	0.67
17	A"	763	763	5.85
18	A"	273	273	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.610	-1.448	0.000
C2	-0.581	-2.393	0.000
I3	0.000	0.643	0.000
H4	1.231	-1.568	0.888
H5	1.231	-1.568	-0.888
H6	-0.222	-3.430	0.000
H7	-1.206	-2.247	0.886
H8	-1.206	-2.247	-0.886

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5208	2.1781	1.0905	1.0905	2.1496	2.1727	2.1727
C2	1.5208		3.0916	2.1801	2.1801	1.0975	1.0936	1.0936
I3	2.1781	3.0916		2.6827	2.6827	4.0793	3.2550	3.2550
H4	1.0905	2.1801	2.6827		1.7765	2.5225	2.5293	3.0896
H5	1.0905	2.1801	2.6827	1.7765		2.5225	3.0896	2.5293
H6	2.1496	1.0975	4.0793	2.5225	2.5225		1.7754	1.7754
H7	2.1727	1.0936	3.2550	2.5293	3.0896	1.7754		1.7719
H8	2.1727	1.0936	3.2550	3.0896	2.5293	1.7754	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.301	C1	C2	H7	111.367
C1	C2	H8	111.367	C2	C1	I3	112.178
C2	C1	H4	112.153	C2	C1	H5	112.153
I3	C1	H4	105.421	I3	C1	H5	105.421
H4	C1	H5	109.081	H6	C2	H7	108.245
H6	C2	H8	108.245	H7	C2	H8	108.212

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

using model chemistry: CCSD=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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