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	hartrees
Energy at 0K	-6930.470368
Energy at 298.15K
HF Energy	-6930.429694
Nuclear repulsion energy	213.247160

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'	3521	3521	0.47	42.27	0.71	0.83
2	A'	3387	3387	1.80	38.57	0.14	0.25
3	A'	3353	3353	1.36	52.00	0.03	0.05
4	A'	1709	1709	1.08	7.69	0.74	0.85
5	A'	1679	1679	1.99	20.98	0.75	0.86
6	A'	1597	1597	1.03	6.98	0.62	0.77
7	A'	1423	1423	58.88	1.73	0.26	0.42
8	A'	1169	1169	2.15	5.26	0.60	0.75
9	A'	1084	1084	5.94	4.79	0.74	0.85
10	A'	617	617	5.36	19.29	0.33	0.49
11	A'	281	281	1.05	3.13	0.51	0.67
12	A"	3536	3536	1.14	13.99	0.75	0.86
13	A"	3502	3502	0.69	41.81	0.75	0.86
14	A"	1703	1703	3.04	18.04	0.75	0.86
15	A"	1402	1402	0.03	11.74	0.75	0.86
16	A"	1129	1129	1.41	5.55	0.75	0.86
17	A"	817	817	2.80	0.80	0.75	0.86
18	A"	249	249	0.10	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.609	-1.419	0.000
C2	-0.584	-2.413	0.000
I3	0.000	0.644	0.000
H4	1.237	-1.583	0.891
H5	1.237	-1.583	-0.891
H6	-0.201	-3.446	0.000
H7	-1.212	-2.276	0.892
H8	-1.212	-2.276	-0.892

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5539	2.1514	1.1021	1.1021	2.1836	2.2021	2.2021
C2	1.5539		3.1133	2.1912	2.1912	1.1015	1.0998	1.0998
I3	2.1514	3.1133		2.6994	2.6994	4.0957	3.2855	3.2855
H4	1.1021	2.1912	2.6994		1.7813	2.5169	2.5456	3.1080
H5	1.1021	2.1912	2.6994	1.7813		2.5169	3.1080	2.5456
H6	2.1836	1.1015	4.0957	2.5169	2.5169		1.7853	1.7853
H7	2.2021	1.0998	3.2855	2.5456	3.1080	1.7853		1.7849
H8	2.2021	1.0998	3.2855	3.1080	2.5456	1.7853	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.461	C1	C2	H7	111.009
C1	C2	H8	111.009	C2	C1	I3	113.347
C2	C1	H4	110.016	C2	C1	H5	110.016
I3	C1	H4	107.722	I3	C1	H5	107.722
H4	C1	H5	107.832	H6	C2	H7	108.401
H6	C2	H8	108.401	H7	C2	H8	108.482

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

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

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