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	hartrees
Energy at 0K	-6995.994033
Energy at 298.15K
HF Energy	-6995.475659
Nuclear repulsion energy	213.286461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2985	27.33
2	A'	3106	2974	0.88
3	A'	3040	2911	24.69
4	A'	1528	1463	2.79
5	A'	1511	1447	2.11
6	A'	1451	1389	6.16
7	A'	1290	1235	78.45
8	A'	1093	1047	0.43
9	A'	994	951	9.17
10	A'	512	491	6.46
11	A'	266	255	0.91
12	A"	3175	3039	8.64
13	A"	3135	3001	10.31
14	A"	1519	1455	11.33
15	A"	1288	1233	0.53
16	A"	1032	988	0.68
17	A"	761	729	5.66
18	A"	272	260	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.611	-1.448	0.000
C2	-0.582	-2.395	0.000
I3	0.000	0.644	0.000
H4	1.232	-1.569	0.889
H5	1.232	-1.569	-0.889
H6	-0.222	-3.432	0.000
H7	-1.207	-2.249	0.887
H8	-1.207	-2.249	-0.887

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5227	2.1797	1.0912	1.0912	2.1514	2.1748	2.1748
C2	1.5227		3.0939	2.1827	2.1827	1.0982	1.0943	1.0943
I3	2.1797	3.0939		2.6838	2.6838	4.0821	3.2571	3.2571
H4	1.0912	2.1827	2.6838		1.7782	2.5254	2.5317	3.0924
H5	1.0912	2.1827	2.6838	1.7782		2.5254	3.0924	2.5317
H6	2.1514	1.0982	4.0821	2.5254	2.5254		1.7768	1.7768
H7	2.1748	1.0943	3.2571	2.5317	3.0924	1.7768		1.7733
H8	2.1748	1.0943	3.2571	3.0924	2.5317	1.7768	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.270	C1	C2	H7	111.353
C1	C2	H8	111.353	C2	C1	I3	112.146
C2	C1	H4	112.185	C2	C1	H5	112.185
I3	C1	H4	105.374	I3	C1	H5	105.374
H4	C1	H5	109.133	H6	C2	H7	108.265
H6	C2	H8	108.265	H7	C2	H8	108.234

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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