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	hartrees
Energy at 0K	-373.964390
Energy at 298.15K
HF Energy	-373.339661
Nuclear repulsion energy	122.026506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3166	3166	14.04	78.06	0.46	0.63
2	A'	3150	3150	1.66	106.26	0.20	0.34
3	A'	3091	3091	17.96	191.33	0.07	0.13
4	A'	1522	1522	1.66	5.90	0.74	0.85
5	A'	1501	1501	1.33	6.52	0.70	0.83
6	A'	1424	1424	5.06	1.18	0.73	0.85
7	A'	1267	1267	60.05	9.70	0.36	0.53
8	A'	1095	1095	0.11	3.54	0.38	0.55
9	A'	995	995	8.74	3.61	0.68	0.81
10	A'	554	554	3.14	22.90	0.22	0.36
11	A'	265	265	0.49	2.77	0.31	0.48
12	A"	3207	3207	4.15	20.78	0.75	0.86
13	A"	3179	3179	4.49	70.83	0.75	0.86
14	A"	1515	1515	10.78	7.70	0.75	0.86
15	A"	1280	1280	0.29	0.91	0.75	0.86
16	A"	1018	1018	0.34	2.42	0.75	0.86
17	A"	760	760	4.49	0.06	0.75	0.86
18	A"	282	282	0.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.607	-1.416	0.000
C2	-0.578	-2.348	0.000
I3	0.000	0.631	0.000
H4	1.222	-1.534	0.881
H5	1.222	-1.534	-0.881
H6	-0.231	-3.379	0.000
H7	-1.195	-2.193	0.878
H8	-1.195	-2.193	-0.878

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5074	2.1348	1.0811	1.0811	2.1341	2.1497	2.1497
C2	1.5074		3.0339	2.1633	2.1633	1.0875	1.0841	1.0841
I3	2.1348	3.0339		2.6370	2.6370	4.0159	3.1894	3.1894
H4	1.0811	2.1633	2.6370		1.7625	2.5088	2.5053	3.0613
H5	1.0811	2.1633	2.6370	1.7625		2.5088	3.0613	2.5053
H6	2.1341	1.0875	4.0159	2.5088	2.5088		1.7617	1.7617
H7	2.1497	1.0841	3.1894	2.5053	3.0613	1.7617		1.7561
H8	2.1497	1.0841	3.1894	3.0613	2.5053	1.7617	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.598	C1	C2	H7	111.049
C1	C2	H8	111.049	C2	C1	I3	111.655
C2	C1	H4	112.341	C2	C1	H5	112.341
I3	C1	H4	105.422	I3	C1	H5	105.422
H4	C1	H5	109.209	H6	C2	H7	108.442
H6	C2	H8	108.442	H7	C2	H8	108.181

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ-PP

States and conformations

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