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	hartrees
Energy at 0K	-376.343781
Energy at 298.15K
HF Energy	-375.339525
Nuclear repulsion energy	121.556415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3114	3114
2	A'	3101	3101
3	A'	3036	3036
4	A'	1501	1501
5	A'	1477	1477
6	A'	1420	1420
7	A'	1247	1247
8	A'	1076	1076
9	A'	980	980
10	A'	530	530
11	A'	261	261
12	A"	3170	3170
13	A"	3127	3127
14	A"	1495	1495
15	A"	1268	1268
16	A"	999	999
17	A"	743	743
18	A"	261	261

Atom	x (Å)	y (Å)	z (Å)
C1	0.610	-1.419	0.000
C2	-0.581	-2.359	0.000
I3	0.000	0.633	0.000
H4	1.227	-1.533	0.885
H5	1.227	-1.533	-0.885
H6	-0.230	-3.393	0.000
H7	-1.200	-2.206	0.882
H8	-1.200	-2.206	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5169	2.1405	1.0845	1.0845	2.1452	2.1616	2.1616
C2	1.5169		3.0474	2.1750	2.1750	1.0918	1.0883	1.0883
I3	2.1405	3.0474		2.6418	2.6418	4.0322	3.2054	3.2054
H4	1.0845	2.1750	2.6418		1.7696	2.5225	2.5182	3.0760
H5	1.0845	2.1750	2.6418	1.7696		2.5225	3.0760	2.5182
H6	2.1452	1.0918	4.0322	2.5225	2.5225		1.7684	1.7684
H7	2.1616	1.0883	3.2054	2.5182	3.0760	1.7684		1.7632
H8	2.1616	1.0883	3.2054	3.0760	2.5182	1.7684	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.555	C1	C2	H7	111.079
C1	C2	H8	111.079	C2	C1	I3	111.729
C2	C1	H4	112.398	C2	C1	H5	112.398
I3	C1	H4	105.251	I3	C1	H5	105.251
H4	C1	H5	109.337	H6	C2	H7	108.419
H6	C2	H8	108.419	H7	C2	H8	108.207

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

using model chemistry: QCISD(T)=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: QCISD(T)=FULL/Def2TZVPP

States and conformations

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