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	hartrees
Energy at 0K	-6998.041816
Energy at 298.15K
HF Energy	-6998.041816
Nuclear repulsion energy	212.067707

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'	3044	3012	24.21	79.25	0.24	0.39
2	A'	3030	2999	0.06	130.79	0.37	0.54
3	A'	2964	2933	25.10	250.29	0.13	0.23
4	A'	1469	1453	3.39	10.73	0.75	0.85
5	A'	1445	1430	1.94	8.53	0.71	0.83
6	A'	1376	1361	7.55	6.28	0.70	0.82
7	A'	1210	1198	80.18	11.77	0.42	0.60
8	A'	1052	1041	0.08	5.30	0.73	0.84
9	A'	952	942	19.38	6.08	0.57	0.72
10	A'	482	477	7.82	26.76	0.27	0.42
11	A'	249	246	1.75	3.85	0.41	0.58
12	A"	3102	3070	8.79	33.13	0.75	0.86
13	A"	3061	3030	9.37	84.45	0.75	0.86
14	A"	1453	1438	13.47	12.02	0.75	0.86
15	A"	1231	1218	0.68	1.66	0.75	0.86
16	A"	977	967	0.23	5.05	0.75	0.86
17	A"	732	725	7.21	0.27	0.75	0.86
18	A"	260	257	0.01	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.608	-1.465	0.000
C2	-0.580	-2.407	0.000
I3	0.000	0.648	0.000
H4	1.234	-1.569	0.893
H5	1.234	-1.569	-0.893
H6	-0.216	-3.450	0.000
H7	-1.210	-2.270	0.890
H8	-1.210	-2.270	-0.890

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5161	2.1991	1.0962	1.0962	2.1489	2.1784	2.1784
C2	1.5161		3.1101	2.1893	2.1893	1.1044	1.0992	1.0992
I3	2.1991	3.1101		2.6903	2.6903	4.1039	3.2823	3.2823
H4	1.0962	2.1893	2.6903		1.7868	2.5377	2.5433	3.1062
H5	1.0962	2.1893	2.6903	1.7868		2.5377	3.1062	2.5433
H6	2.1489	1.1044	4.1039	2.5377	2.5377		1.7813	1.7813
H7	2.1784	1.0992	3.2823	2.5433	3.1062	1.7813		1.7799
H8	2.1784	1.0992	3.2823	3.1062	2.5433	1.7813	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.174	C1	C2	H7	111.822
C1	C2	H8	111.822	C2	C1	I3	112.376
C2	C1	H4	112.894	C2	C1	H5	112.894
I3	C1	H4	104.416	I3	C1	H5	104.416
H4	C1	H5	109.180	H6	C2	H7	107.872
H6	C2	H8	107.872	H7	C2	H8	108.125

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

using model chemistry: PBEPBE/6-311G*

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	-0.605
2	C	-0.624
3	I	-0.011
4	H	0.269
5	H	0.269
6	H	0.225
7	H	0.239
8	H	0.239

	x	y	z	Total
	0.419	-2.138	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	6.169	-0.203	0.000
y	-0.203	10.507	0.000
z	0.000	0.000	5.742

<r²>	136.300
(<r²>)^1/2	11.675

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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