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	hartrees
Energy at 0K	-374.881539
Energy at 298.15K
HF Energy	-374.881539
Nuclear repulsion energy	120.981647

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'	3122	3122	16.96	84.45	0.20	0.33
2	A'	3108	3108	0.20	117.05	0.36	0.53
3	A'	3040	3040	20.88	238.87	0.10	0.19
4	A'	1492	1492	2.11	6.79	0.74	0.85
5	A'	1477	1477	1.56	5.40	0.73	0.84
6	A'	1407	1407	5.93	2.99	0.63	0.77
7	A'	1237	1237	71.45	14.08	0.35	0.51
8	A'	1080	1080	0.19	3.57	0.55	0.71
9	A'	977	977	14.55	4.16	0.59	0.74
10	A'	519	519	6.62	27.86	0.23	0.37
11	A'	256	256	1.09	3.83	0.30	0.47
12	A"	3182	3182	3.75	33.71	0.75	0.86
13	A"	3137	3137	7.52	67.02	0.75	0.86
14	A"	1478	1478	11.76	8.29	0.75	0.86
15	A"	1258	1258	0.31	0.72	0.75	0.86
16	A"	995	995	0.10	2.53	0.75	0.86
17	A"	748	748	5.31	0.07	0.75	0.86
18	A"	257	257	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.604	-1.438	0.000
C2	-0.576	-2.373	0.000
I3	0.000	0.638	0.000
H4	1.224	-1.541	0.886
H5	1.224	-1.541	-0.886
H6	-0.218	-3.408	0.000
H7	-1.199	-2.231	0.883
H8	-1.199	-2.231	-0.883

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5066	2.1618	1.0865	1.0865	2.1349	2.1593	2.1593
C2	1.5066		3.0662	2.1725	2.1725	1.0945	1.0898	1.0898
I3	2.1618	3.0662		2.6519	2.6519	4.0516	3.2328	3.2328
H4	1.0865	2.1725	2.6519		1.7727	2.5199	2.5199	3.0789
H5	1.0865	2.1725	2.6519	1.7727		2.5199	3.0789	2.5199
H6	2.1349	1.0945	4.0516	2.5199	2.5199		1.7681	1.7681
H7	2.1593	1.0898	3.2328	2.5199	3.0789	1.7681		1.7655
H8	2.1593	1.0898	3.2328	3.0789	2.5199	1.7681	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.301	C1	C2	H7	111.533
C1	C2	H8	111.533	C2	C1	I3	112.171
C2	C1	H4	112.821	C2	C1	H5	112.821
I3	C1	H4	104.529	I3	C1	H5	104.529
H4	C1	H5	109.337	H6	C2	H7	108.083
H6	C2	H8	108.083	H7	C2	H8	108.185

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

using model chemistry: HSEh1PBE/cc-pVTZ-PP

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	-0.230
2	C	-0.289
3	I	-0.081
4	H	0.130
5	H	0.130
6	H	0.105
7	H	0.117
8	H	0.117

	x	y	z	Total
	0.388	-2.020	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	7.120	-0.130	0.000
y	-0.130	10.835	0.000
z	0.000	0.000	6.740

<r²>	120.765
(<r²>)^1/2	10.989

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

using model chemistry: HSEh1PBE/cc-pVTZ-PP

States and conformations

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