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	hartrees
Energy at 0K	-373.960737
Energy at 298.15K
HF Energy	-373.339667
Nuclear repulsion energy	120.983009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3112	3112
2	A'	3099	3099
3	A'	3034	3034
4	A'	1502	1502
5	A'	1480	1480
6	A'	1414	1414
7	A'	1250	1250
8	A'	1075	1075
9	A'	978	978
10	A'	528	528
11	A'	259	259
12	A"	3167	3167
13	A"	3126	3126
14	A"	1493	1493
15	A"	1264	1264
16	A"	999	999
17	A"	746	746
18	A"	261	261

Atom	x (Å)	y (Å)	z (Å)
C1	0.611	-1.431	0.000
C2	-0.582	-2.371	0.000
I3	0.000	0.637	0.000
H4	1.229	-1.546	0.887
H5	1.229	-1.546	-0.887
H6	-0.230	-3.407	0.000
H7	-1.203	-2.217	0.883
H8	-1.203	-2.217	-0.883

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5190	2.1558	1.0871	1.0871	2.1479	2.1656	2.1656
C2	1.5190		3.0631	2.1786	2.1786	1.0940	1.0906	1.0906
I3	2.1558	3.0631		2.6576	2.6576	4.0499	3.2205	3.2205
H4	1.0871	2.1786	2.6576		1.7738	2.5256	2.5228	3.0820
H5	1.0871	2.1786	2.6576	1.7738		2.5256	3.0820	2.5228
H6	2.1479	1.0940	4.0499	2.5256	2.5256		1.7721	1.7721
H7	2.1656	1.0906	3.2205	2.5228	3.0820	1.7721		1.7667
H8	2.1656	1.0906	3.2205	3.0820	2.5228	1.7721	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.501	C1	C2	H7	111.110
C1	C2	H8	111.110	C2	C1	I3	111.761
C2	C1	H4	112.373	C2	C1	H5	112.373
I3	C1	H4	105.261	I3	C1	H5	105.261
H4	C1	H5	109.339	H6	C2	H7	108.426
H6	C2	H8	108.426	H7	C2	H8	108.185

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

using model chemistry: QCISD(T)/cc-pVTZ-PP

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(T)/cc-pVTZ-PP

States and conformations

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