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	hartrees
Energy at 0K	-6969.298954
Energy at 298.15K
HF Energy	-6969.298954
Nuclear repulsion energy	207.847266

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'	3051	3034	20.44	70.49	0.05	0.10
2	A'	3031	3014	3.34	109.77	0.47	0.64
3	A'	2963	2947	17.23	215.90	0.17	0.29
4	A'	1531	1522	3.37	19.08	0.71	0.83
5	A'	1498	1490	3.24	17.15	0.75	0.86
6	A'	1428	1420	5.08	11.80	0.58	0.73
7	A'	1237	1230	91.91	11.07	0.48	0.64
8	A'	1040	1034	1.63	9.17	0.72	0.84
9	A'	943	938	21.16	7.58	0.66	0.79
10	A'	471	469	10.09	28.39	0.37	0.54
11	A'	247	246	2.21	5.89	0.49	0.65
12	A"	3113	3096	11.05	38.50	0.75	0.86
13	A"	3059	3043	9.38	72.86	0.75	0.86
14	A"	1516	1508	9.02	25.19	0.75	0.86
15	A"	1265	1258	0.73	6.44	0.75	0.86
16	A"	996	991	0.05	11.19	0.75	0.86
17	A"	749	745	8.68	2.44	0.75	0.86
18	A"	250	249	0.01	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.622	-1.511	0.000
C2	-0.592	-2.455	0.000
I3	0.000	0.663	0.000
H4	1.240	-1.618	0.899
H5	1.240	-1.618	-0.899
H6	-0.230	-3.501	0.000
H7	-1.215	-2.303	0.894
H8	-1.215	-2.303	-0.894

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5381	2.2613	1.0963	1.0963	2.1645	2.1912	2.1912
C2	1.5381		3.1741	2.2061	2.2061	1.1064	1.1005	1.1005
I3	2.2613	3.1741		2.7472	2.7472	4.1701	3.3275	3.3275
H4	1.0963	2.2061	2.7472		1.7988	2.5526	2.5486	3.1166
H5	1.0963	2.2061	2.7472	1.7988		2.5526	3.1166	2.5486
H6	2.1645	1.1064	4.1701	2.5526	2.5526		1.7902	1.7902
H7	2.1912	1.1005	3.3275	2.5486	3.1166	1.7902		1.7887
H8	2.1912	1.1005	3.3275	3.1166	2.5486	1.7902	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.772	C1	C2	H7	111.202
C1	C2	H8	111.202	C2	C1	I3	111.908
C2	C1	H4	112.655	C2	C1	H5	112.655
I3	C1	H4	104.385	I3	C1	H5	104.385
H4	C1	H5	110.242	H6	C2	H7	108.431
H6	C2	H8	108.431	H7	C2	H8	108.724

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.580
2	C	-0.523
3	I	0.046
4	H	0.231
5	H	0.231
6	H	0.193
7	H	0.202
8	H	0.202

	x	y	z	Total
	0.394	-2.105	0.000	2.142
CHELPG
AIM
ESP

	x	y	z
x	4.322	-0.562	0.000
y	-0.562	9.209	0.000
z	0.000	0.000	3.974

<r²>	140.626
(<r²>)^1/2	11.859

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

using model chemistry: BLYP/3-21G

States and conformations

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