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	hartrees
Energy at 0K	-6995.925946
Energy at 298.15K
HF Energy	-6995.476043
Nuclear repulsion energy	214.505819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	2978	27.79
2	A'	3193	2967	0.15
3	A'	3125	2903	24.17
4	A'	1567	1455	2.74
5	A'	1552	1442	2.61
6	A'	1489	1383	6.05
7	A'	1330	1236	84.67
8	A'	1121	1042	0.74
9	A'	1019	946	9.82
10	A'	537	499	7.86
11	A'	274	254	0.93
12	A"	3264	3032	7.14
13	A"	3220	2992	10.89
14	A"	1558	1448	11.74
15	A"	1324	1230	0.56
16	A"	1063	988	0.66
17	A"	780	725	5.99
18	A"	276	256	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.607	-1.437	0.000
C2	-0.579	-2.385	0.000
I3	0.000	0.640	0.000
H4	1.225	-1.557	0.882
H5	1.225	-1.557	-0.882
H6	-0.216	-3.414	0.000
H7	-1.201	-2.243	0.881
H8	-1.201	-2.243	-0.881

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5176	2.1642	1.0841	1.0841	2.1415	2.1661	2.1661
C2	1.5176		3.0799	2.1719	2.1719	1.0912	1.0875	1.0875
I3	2.1642	3.0799		2.6661	2.6661	4.0601	3.2454	3.2454
H4	1.0841	2.1719	2.6661		1.7647	2.5109	2.5208	3.0763
H5	1.0841	2.1719	2.6661	1.7647		2.5109	3.0763	2.5208
H6	2.1415	1.0912	4.0601	2.5109	2.5109		1.7650	1.7650
H7	2.1661	1.0875	3.2454	2.5208	3.0763	1.7650		1.7619
H8	2.1661	1.0875	3.2454	3.0763	2.5208	1.7650	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.248	C1	C2	H7	111.431
C1	C2	H8	111.431	C2	C1	I3	112.358
C2	C1	H4	112.111	C2	C1	H5	112.111
I3	C1	H4	105.434	I3	C1	H5	105.434
H4	C1	H5	108.958	H6	C2	H7	108.211
H6	C2	H8	108.211	H7	C2	H8	108.202

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

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