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	hartrees
Energy at 0K	-374.876717
Energy at 298.15K
HF Energy	-374.876717
Nuclear repulsion energy	121.109720

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	16.90	83.95	0.23	0.38
2	A'	3108	3108	0.07	117.07	0.33	0.49
3	A'	3041	3041	20.44	233.64	0.10	0.18
4	A'	1491	1491	2.10	6.80	0.74	0.85
5	A'	1475	1475	1.59	5.35	0.73	0.84
6	A'	1406	1406	6.01	2.94	0.63	0.78
7	A'	1237	1237	70.35	13.75	0.34	0.51
8	A'	1081	1081	0.17	3.54	0.54	0.70
9	A'	977	977	14.27	4.06	0.58	0.74
10	A'	524	524	6.34	27.56	0.22	0.37
11	A'	257	257	1.05	3.68	0.30	0.47
12	A"	3181	3181	3.67	33.02	0.75	0.86
13	A"	3138	3138	7.31	67.31	0.75	0.86
14	A"	1477	1477	11.77	8.28	0.75	0.86
15	A"	1258	1258	0.32	0.75	0.75	0.86
16	A"	996	996	0.10	2.50	0.75	0.86
17	A"	747	747	5.35	0.06	0.75	0.86
18	A"	256	256	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.604	-1.434	0.000
C2	-0.576	-2.371	0.000
I3	0.000	0.637	0.000
H4	1.224	-1.538	0.887
H5	1.224	-1.538	-0.887
H6	-0.217	-3.405	0.000
H7	-1.199	-2.229	0.883
H8	-1.199	-2.229	-0.883

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5069	2.1570	1.0869	1.0869	2.1354	2.1597	2.1597
C2	1.5069		3.0624	2.1727	2.1727	1.0947	1.0902	1.0902
I3	2.1570	3.0624		2.6486	2.6486	4.0477	3.2296	3.2296
H4	1.0869	2.1727	2.6486		1.7731	2.5197	2.5201	3.0794
H5	1.0869	2.1727	2.6486	1.7731		2.5197	3.0794	2.5201
H6	2.1354	1.0947	4.0477	2.5197	2.5197		1.7687	1.7687
H7	2.1597	1.0902	3.2296	2.5201	3.0794	1.7687		1.7661
H8	2.1597	1.0902	3.2296	3.0794	2.5201	1.7687	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.306	C1	C2	H7	111.518
C1	C2	H8	111.518	C2	C1	I3	112.184
C2	C1	H4	112.781	C2	C1	H5	112.781
I3	C1	H4	104.586	I3	C1	H5	104.586
H4	C1	H5	109.305	H6	C2	H7	108.095
H6	C2	H8	108.095	H7	C2	H8	108.188

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

using model chemistry: PBE1PBE/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	-0.233
2	C	-0.299
3	I	-0.082
4	H	0.132
5	H	0.132
6	H	0.108
7	H	0.121
8	H	0.121

	x	y	z	Total
	0.388	-2.014	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	7.110	-0.129	0.000
y	-0.129	10.785	0.000
z	0.000	0.000	6.731

<r²>	120.482
(<r²>)^1/2	10.976

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

using model chemistry: PBE1PBE/cc-pVTZ-PP

States and conformations

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