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	hartrees
Energy at 0K	-373.938230
Energy at 298.15K
HF Energy	-373.339747
Nuclear repulsion energy	121.205464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3131	23.28
2	A'	3118	3118	0.16
3	A'	3053	3053	22.49
4	A'	1516	1516	1.24
5	A'	1498	1498	1.09
6	A'	1431	1431	3.64
7	A'	1269	1269	70.12
8	A'	1087	1087	0.12
9	A'	990	990	7.64
10	A'	537	537	5.02
11	A'	263	263	0.52
12	A"	3187	3187	5.48
13	A"	3143	3143	8.97
14	A"	1508	1508	9.18
15	A"	1279	1279	0.21
16	A"	1014	1014	0.36
17	A"	756	756	3.79
18	A"	264	264	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.610	-1.426	0.000
C2	-0.580	-2.367	0.000
I3	0.000	0.636	0.000
H4	1.228	-1.543	0.885
H5	1.228	-1.543	-0.885
H6	-0.228	-3.401	0.000
H7	-1.201	-2.217	0.882
H8	-1.201	-2.217	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5168	2.1502	1.0853	1.0853	2.1452	2.1637	2.1637
C2	1.5168		3.0582	2.1750	2.1750	1.0924	1.0890	1.0890
I3	2.1502	3.0582		2.6522	2.6522	4.0432	3.2183	3.2183
H4	1.0853	2.1750	2.6522		1.7691	2.5211	2.5206	3.0780
H5	1.0853	2.1750	2.6522	1.7691		2.5211	3.0780	2.5206
H6	2.1452	1.0924	4.0432	2.5211	2.5211		1.7683	1.7683
H7	2.1637	1.0890	3.2183	2.5206	3.0780	1.7683		1.7639
H8	2.1637	1.0890	3.2183	3.0780	2.5206	1.7683	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.529	C1	C2	H7	111.209
C1	C2	H8	111.209	C2	C1	I3	111.860
C2	C1	H4	112.349	C2	C1	H5	112.349
I3	C1	H4	105.318	I3	C1	H5	105.318
H4	C1	H5	109.180	H6	C2	H7	108.316
H6	C2	H8	108.316	H7	C2	H8	108.168

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

using model chemistry: QCISD/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/cc-pVTZ-PP

States and conformations

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