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	hartrees
Energy at 0K	-6969.440275
Energy at 298.15K
HF Energy	-6969.440275
Nuclear repulsion energy	211.498292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3013	17.89
2	A'	3119	2998	0.14
3	A'	3051	2933	14.86
4	A'	1558	1498	4.79
5	A'	1526	1467	7.02
6	A'	1462	1406	9.90
7	A'	1283	1233	78.23
8	A'	1079	1037	2.56
9	A'	991	952	20.96
10	A'	512	492	8.84
11	A'	261	251	1.73
12	A"	3198	3074	6.11
13	A"	3150	3027	6.95
14	A"	1548	1487	12.54
15	A"	1300	1250	0.86
16	A"	1036	996	0.13
17	A"	773	743	10.97
18	A"	260	249	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.616	-1.473	0.000
C2	-0.586	-2.411	0.000
I3	0.000	0.650	0.000
H4	1.232	-1.590	0.893
H5	1.232	-1.590	-0.893
H6	-0.229	-3.450	0.000
H7	-1.206	-2.258	0.889
H8	-1.206	-2.258	-0.889

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5246	2.2104	1.0910	1.0910	2.1502	2.1742	2.1742
C2	1.5246		3.1164	2.1857	2.1857	1.0992	1.0944	1.0944
I3	2.2104	3.1164		2.7075	2.7075	4.1066	3.2717	3.2717
H4	1.0910	2.1857	2.7075		1.7854	2.5285	2.5286	3.0931
H5	1.0910	2.1857	2.7075	1.7854		2.5285	3.0931	2.5286
H6	2.1502	1.0992	4.1066	2.5285	2.5285		1.7792	1.7792
H7	2.1742	1.0944	3.2717	2.5286	3.0931	1.7792		1.7773
H8	2.1742	1.0944	3.2717	3.0931	2.5286	1.7792	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.993	C1	C2	H7	111.176
C1	C2	H8	111.176	C2	C1	I3	111.788
C2	C1	H4	112.304	C2	C1	H5	112.304
I3	C1	H4	105.077	I3	C1	H5	105.077
H4	C1	H5	109.813	H6	C2	H7	108.412
H6	C2	H8	108.412	H7	C2	H8	108.591

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

using model chemistry: B3PW91/3-21G

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	-0.699
2	C	-0.622
3	I	0.081
4	H	0.270
5	H	0.270
6	H	0.228
7	H	0.236
8	H	0.236

	x	y	z	Total
	0.413	-2.126	0.000	2.166
CHELPG
AIM
ESP

	x	y	z
x	4.257	-0.588	0.000
y	-0.588	8.796	0.000
z	0.000	0.000	3.925

<r²>	136.522
(<r²>)^1/2	11.684

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

using model chemistry: B3PW91/3-21G

States and conformations

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