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	hartrees
Energy at 0K	-376.314526
Energy at 298.15K
HF Energy	-375.339539
Nuclear repulsion energy	121.822963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3137	21.66
2	A'	3124	3124	0.52
3	A'	3059	3059	21.53
4	A'	1516	1516	1.39
5	A'	1496	1496	1.14
6	A'	1438	1438	3.81
7	A'	1268	1268	67.16
8	A'	1090	1090	0.13
9	A'	993	993	6.95
10	A'	541	541	4.42
11	A'	265	265	0.44
12	A"	3194	3194	4.51
13	A"	3147	3147	8.74
14	A"	1510	1510	9.49
15	A"	1284	1284	0.31
16	A"	1015	1015	0.48
17	A"	754	754	4.13
18	A"	265	265	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.608	-1.414	0.000
C2	-0.579	-2.355	0.000
I3	0.000	0.632	0.000
H4	1.224	-1.531	0.882
H5	1.224	-1.531	-0.882
H6	-0.227	-3.387	0.000
H7	-1.198	-2.205	0.880
H8	-1.198	-2.205	-0.880

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5145	2.1335	1.0824	1.0824	2.1421	2.1586	2.1586
C2	1.5145		3.0422	2.1696	2.1696	1.0898	1.0866	1.0866
I3	2.1335	3.0422		2.6364	2.6364	4.0245	3.2020	3.2020
H4	1.0824	2.1696	2.6364		1.7644	2.5153	2.5135	3.0698
H5	1.0824	2.1696	2.6364	1.7644		2.5153	3.0698	2.5135
H6	2.1421	1.0898	4.0245	2.5153	2.5153		1.7649	1.7649
H7	2.1586	1.0866	3.2020	2.5135	3.0698	1.7649		1.7604
H8	2.1586	1.0866	3.2020	3.0698	2.5135	1.7649	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.594	C1	C2	H7	111.105
C1	C2	H8	111.105	C2	C1	I3	111.891
C2	C1	H4	112.253	C2	C1	H5	112.253
I3	C1	H4	105.408	I3	C1	H5	105.408
H4	C1	H5	109.185	H6	C2	H7	108.373
H6	C2	H8	108.373	H7	C2	H8	108.205

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

using model chemistry: CCSD=FULL/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=FULL/Def2TZVPP

States and conformations

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