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	hartrees
Energy at 0K	-6998.425298
Energy at 298.15K
HF Energy	-6998.425298
Nuclear repulsion energy	212.758654

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'	3110	2995	28.62	81.40	0.10	0.18
2	A'	3094	2981	2.93	123.99	0.49	0.66
3	A'	3026	2914	31.41	230.98	0.14	0.24
4	A'	1528	1471	2.27	10.15	0.74	0.85
5	A'	1503	1448	1.38	8.85	0.69	0.82
6	A'	1430	1377	4.14	4.55	0.71	0.83
7	A'	1253	1207	95.64	11.61	0.42	0.59
8	A'	1072	1033	0.13	4.92	0.64	0.78
9	A'	971	935	15.42	5.43	0.67	0.80
10	A'	491	473	10.02	29.67	0.28	0.43
11	A'	250	241	1.68	3.69	0.41	0.58
12	A"	3172	3055	11.02	38.86	0.75	0.86
13	A"	3124	3009	13.68	78.28	0.75	0.86
14	A"	1514	1458	10.94	12.28	0.75	0.86
15	A"	1274	1227	0.45	2.02	0.75	0.86
16	A"	1006	969	0.45	4.67	0.75	0.86
17	A"	748	720	5.86	0.30	0.75	0.86
18	A"	262	252	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.610	-1.460	0.000
C2	-0.581	-2.401	0.000
I3	0.000	0.646	0.000
H4	1.229	-1.563	0.889
H5	1.229	-1.563	-0.889
H6	-0.218	-3.435	0.000
H7	-1.204	-2.260	0.885
H8	-1.204	-2.260	-0.885

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5175	2.1927	1.0879	1.0879	2.1414	2.1709	2.1709
C2	1.5175		3.1016	2.1837	2.1837	1.0968	1.0915	1.0915
I3	2.1927	3.1016		2.6791	2.6791	4.0872	3.2675	3.2675
H4	1.0879	2.1837	2.6791		1.7772	2.5277	2.5309	3.0906
H5	1.0879	2.1837	2.6791	1.7772		2.5277	3.0906	2.5309
H6	2.1414	1.0968	4.0872	2.5277	2.5277		1.7718	1.7718
H7	2.1709	1.0915	3.2675	2.5309	3.0906	1.7718		1.7704
H8	2.1709	1.0915	3.2675	3.0906	2.5309	1.7718	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.933	C1	C2	H7	111.580
C1	C2	H8	111.580	C2	C1	I3	112.154
C2	C1	H4	112.855	C2	C1	H5	112.855
I3	C1	H4	104.398	I3	C1	H5	104.398
H4	C1	H5	109.529	H6	C2	H7	108.124
H6	C2	H8	108.124	H7	C2	H8	108.382

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

using model chemistry: TPSSh/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	-0.576
2	C	-0.590
3	I	-0.031
4	H	0.262
5	H	0.262
6	H	0.215
7	H	0.230
8	H	0.230

	x	y	z	Total
	0.444	-2.241	0.000	2.284
CHELPG
AIM
ESP

	x	y	z
x	6.017	-0.263	0.000
y	-0.263	10.288	0.000
z	0.000	0.000	5.604

<r²>	135.451
(<r²>)^1/2	11.638

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

using model chemistry: TPSSh/6-311G*

States and conformations

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