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	hartrees
Energy at 0K	-376.192939
Energy at 298.15K
HF Energy	-375.339527
Nuclear repulsion energy	121.473785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3134	22.77
2	A'	3121	3121	0.32
3	A'	3055	3055	22.16
4	A'	1515	1515	1.36
5	A'	1496	1496	1.06
6	A'	1434	1434	3.49
7	A'	1265	1265	69.38
8	A'	1085	1085	0.12
9	A'	989	989	7.41
10	A'	537	537	4.99
11	A'	264	264	0.48
12	A"	3191	3191	5.10
13	A"	3145	3145	8.98
14	A"	1507	1507	9.19
15	A"	1279	1279	0.28
16	A"	1012	1012	0.51
17	A"	754	754	3.93
18	A"	261	261	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.609	-1.420	0.000
C2	-0.580	-2.362	0.000
I3	0.000	0.634	0.000
H4	1.226	-1.535	0.884
H5	1.226	-1.535	-0.884
H6	-0.226	-3.395	0.000
H7	-1.200	-2.212	0.882
H8	-1.200	-2.212	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5169	2.1415	1.0849	1.0849	2.1450	2.1631	2.1631
C2	1.5169		3.0513	2.1746	2.1746	1.0922	1.0889	1.0889
I3	2.1415	3.0513		2.6435	2.6435	4.0354	3.2120	3.2120
H4	1.0849	2.1746	2.6435		1.7690	2.5207	2.5194	3.0771
H5	1.0849	2.1746	2.6435	1.7690		2.5207	3.0771	2.5194
H6	2.1450	1.0922	4.0354	2.5207	2.5207		1.7685	1.7685
H7	2.1631	1.0889	3.2120	2.5194	3.0771	1.7685		1.7641
H8	2.1631	1.0889	3.2120	3.0771	2.5194	1.7685	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.514	C1	C2	H7	111.158
C1	C2	H8	111.158	C2	C1	I3	111.898
C2	C1	H4	112.337	C2	C1	H5	112.337
I3	C1	H4	105.286	I3	C1	H5	105.286
H4	C1	H5	109.229	H6	C2	H7	108.357
H6	C2	H8	108.357	H7	C2	H8	108.209

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

using model chemistry: QCISD/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/Def2TZVPP

States and conformations

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