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	hartrees
Energy at 0K	-376.217279
Energy at 298.15K
HF Energy	-375.339463
Nuclear repulsion energy	121.239162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3116	3116
2	A'	3103	3103
3	A'	3038	3038
4	A'	1501	1501
5	A'	1478	1478
6	A'	1417	1417
7	A'	1246	1246
8	A'	1073	1073
9	A'	977	977
10	A'	527	527
11	A'	260	260
12	A"	3173	3173
13	A"	3129	3129
14	A"	1493	1493
15	A"	1264	1264
16	A"	998	998
17	A"	744	744
18	A"	259	259

Atom	x (Å)	y (Å)	z (Å)
C1	0.611	-1.424	0.000
C2	-0.582	-2.365	0.000
I3	0.000	0.635	0.000
H4	1.228	-1.539	0.887
H5	1.228	-1.539	-0.887
H6	-0.229	-3.401	0.000
H7	-1.202	-2.212	0.883
H8	-1.202	-2.212	-0.883

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5191	2.1479	1.0866	1.0866	2.1472	2.1650	2.1650
C2	1.5191		3.0558	2.1785	2.1785	1.0937	1.0903	1.0903
I3	2.1479	3.0558		2.6494	2.6494	4.0418	3.2138	3.2138
H4	1.0866	2.1785	2.6494		1.7736	2.5253	2.5219	3.0812
H5	1.0866	2.1785	2.6494	1.7736		2.5253	3.0812	2.5219
H6	2.1472	1.0937	4.0418	2.5253	2.5253		1.7721	1.7721
H7	2.1650	1.0903	3.2138	2.5219	3.0812	1.7721		1.7670
H8	2.1650	1.0903	3.2138	3.0812	2.5219	1.7721	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.456	C1	C2	H7	111.070
C1	C2	H8	111.070	C2	C1	I3	111.741
C2	C1	H4	112.397	C2	C1	H5	112.397
I3	C1	H4	105.214	I3	C1	H5	105.214
H4	C1	H5	109.399	H6	C2	H7	108.459
H6	C2	H8	108.459	H7	C2	H8	108.248

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

using model chemistry: CCSD(T)/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: CCSD(T)/Def2TZVPP

States and conformations

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