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	hartrees
Energy at 0K	-6928.538296
Energy at 298.15K
HF Energy	-6928.417536
Nuclear repulsion energy	212.963406

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'	3551	3156	0.88	38.32	0.71	0.83
2	A'	3402	3024	2.33	35.14	0.15	0.26
3	A'	3375	3000	2.13	43.58	0.03	0.05
4	A'	1731	1538	0.46	7.23	0.74	0.85
5	A'	1700	1512	2.22	20.76	0.75	0.86
6	A'	1614	1435	1.55	6.59	0.64	0.78
7	A'	1445	1284	62.06	1.42	0.24	0.39
8	A'	1182	1051	1.60	5.17	0.60	0.75
9	A'	1098	976	4.06	4.97	0.74	0.85
10	A'	632	562	4.81	18.20	0.33	0.49
11	A'	286	254	0.89	2.87	0.51	0.68
12	A"	3562	3166	1.85	16.01	0.75	0.86
13	A"	3518	3127	1.39	35.56	0.75	0.86
14	A"	1725	1533	1.67	17.55	0.75	0.86
15	A"	1422	1264	0.00	11.77	0.75	0.86
16	A"	1145	1018	1.21	5.27	0.75	0.86
17	A"	823	732	1.60	0.76	0.75	0.86
18	A"	251	223	0.11	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.610	-1.416	0.000
C2	-0.585	-2.419	0.000
I3	0.000	0.645	0.000
H4	1.241	-1.585	0.893
H5	1.241	-1.585	-0.893
H6	-0.199	-3.454	0.000
H7	-1.216	-2.283	0.895
H8	-1.216	-2.283	-0.895

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5602	2.1498	1.1065	1.1065	2.1925	2.2107	2.2107
C2	1.5602		3.1197	2.1976	2.1976	1.1045	1.1033	1.1033
I3	2.1498	3.1197		2.7040	2.7040	4.1041	3.2949	3.2949
H4	1.1065	2.1976	2.7040		1.7856	2.5231	2.5549	3.1182
H5	1.1065	2.1976	2.7040	1.7856		2.5231	3.1182	2.5549
H6	2.1925	1.1045	4.1041	2.5231	2.5231		1.7903	1.7903
H7	2.2107	1.1033	3.2949	2.5549	3.1182	1.7903		1.7896
H8	2.2107	1.1033	3.2949	3.1182	2.5549	1.7903	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.549	C1	C2	H7	111.041
C1	C2	H8	111.041	C2	C1	I3	113.520
C2	C1	H4	109.829	C2	C1	H5	109.829
I3	C1	H4	107.942	I3	C1	H5	107.942
H4	C1	H5	107.586	H6	C2	H7	108.368
H6	C2	H8	108.368	H7	C2	H8	108.393

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

using model chemistry: MP2=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: MP2=FULL/STO-3G

States and conformations

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