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	hartrees
Energy at 0K	-6966.282619
Energy at 298.15K
HF Energy	-6966.056387
Nuclear repulsion energy	210.953331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	2952	21.29
2	A'	3153	2937	2.61
3	A'	3091	2880	16.18
4	A'	1602	1492	3.09
5	A'	1574	1466	6.20
6	A'	1513	1409	5.42
7	A'	1341	1249	78.01
8	A'	1101	1026	3.01
9	A'	994	926	9.00
10	A'	528	492	6.30
11	A'	267	248	0.85
12	A"	3227	3006	8.21
13	A"	3174	2957	10.14
14	A"	1595	1486	8.55
15	A"	1345	1253	0.39
16	A"	1070	997	0.00
17	A"	787	733	7.72
18	A"	261	243	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.616	-1.469	0.000
C2	-0.587	-2.427	0.000
I3	0.000	0.653	0.000
H4	1.232	-1.598	0.889
H5	1.232	-1.598	-0.889
H6	-0.223	-3.461	0.000
H7	-1.207	-2.275	0.887
H8	-1.207	-2.275	-0.887

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5375	2.2095	1.0886	1.0886	2.1613	2.1821	2.1821
C2	1.5375		3.1346	2.1874	2.1874	1.0964	1.0929	1.0929
I3	2.2095	3.1346		2.7147	2.7147	4.1196	3.2890	3.2890
H4	1.0886	2.1874	2.7147		1.7774	2.5257	2.5314	3.0921
H5	1.0886	2.1874	2.7147	1.7774		2.5257	3.0921	2.5314
H6	2.1613	1.0964	4.1196	2.5257	2.5257		1.7778	1.7778
H7	2.1821	1.0929	3.2890	2.5314	3.0921	1.7778		1.7739
H8	2.1821	1.0929	3.2890	3.0921	2.5314	1.7778	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.136	C1	C2	H7	110.979
C1	C2	H8	110.979	C2	C1	I3	112.315
C2	C1	H4	111.662	C2	C1	H5	111.662
I3	C1	H4	105.707	I3	C1	H5	105.707
H4	C1	H5	109.448	H6	C2	H7	108.589
H6	C2	H8	108.589	H7	C2	H8	108.505

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

using model chemistry: CID/3-21G

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/3-21G

States and conformations

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