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	hartrees
Energy at 0K	-6969.689326
Energy at 298.15K
HF Energy	-6969.689326
Nuclear repulsion energy	212.389006

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'	3162	3031	11.65	73.71	0.12	0.22
2	A'	3146	3017	0.28	106.26	0.49	0.66
3	A'	3083	2956	9.86	152.06	0.09	0.17
4	A'	1566	1502	4.48	18.75	0.72	0.84
5	A'	1536	1473	7.37	15.23	0.75	0.86
6	A'	1473	1412	9.41	7.34	0.65	0.78
7	A'	1299	1245	83.31	10.95	0.48	0.64
8	A'	1090	1045	2.76	7.48	0.66	0.80
9	A'	998	957	17.48	6.57	0.74	0.85
10	A'	531	509	10.73	33.09	0.37	0.54
11	A'	270	259	1.56	4.74	0.51	0.67
12	A"	3220	3087	2.70	39.14	0.75	0.86
13	A"	3170	3039	5.28	64.93	0.75	0.86
14	A"	1556	1492	12.57	23.99	0.75	0.86
15	A"	1307	1253	0.72	7.24	0.75	0.86
16	A"	1048	1004	0.05	10.36	0.75	0.86
17	A"	779	746	9.50	1.85	0.75	0.86
18	A"	262	251	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.619	-1.462	0.000
C2	-0.589	-2.399	0.000
I3	0.000	0.646	0.000
H4	1.234	-1.584	0.890
H5	1.234	-1.584	-0.890
H6	-0.238	-3.437	0.000
H7	-1.207	-2.240	0.887
H8	-1.207	-2.240	-0.887

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5288	2.1976	1.0888	1.0888	2.1529	2.1738	2.1738
C2	1.5288		3.1013	2.1862	2.1862	1.0963	1.0926	1.0926
I3	2.1976	3.1013		2.7002	2.7002	4.0903	3.2513	3.2513
H4	1.0888	2.1862	2.7002		1.7810	2.5281	2.5269	3.0896
H5	1.0888	2.1862	2.7002	1.7810		2.5281	3.0896	2.5269
H6	2.1529	1.0963	4.0903	2.5281	2.5281		1.7776	1.7776
H7	2.1738	1.0926	3.2513	2.5269	3.0896	1.7776		1.7744
H8	2.1738	1.0926	3.2513	3.0896	2.5269	1.7776	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.079	C1	C2	H7	110.953
C1	C2	H8	110.953	C2	C1	I3	111.397
C2	C1	H4	112.177	C2	C1	H5	112.177
I3	C1	H4	105.467	I3	C1	H5	105.467
H4	C1	H5	109.739	H6	C2	H7	108.603
H6	C2	H8	108.603	H7	C2	H8	108.589

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

using model chemistry: M06-2X/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	-0.680
2	C	-0.574
3	I	0.077
4	H	0.259
5	H	0.259
6	H	0.216
7	H	0.221
8	H	0.221

	x	y	z	Total
	0.437	-2.192	0.000	2.235
CHELPG
AIM
ESP

	x	y	z
x	4.196	-0.659	0.000
y	-0.659	8.728	0.000
z	0.000	0.000	3.867

<r²>	135.701
(<r²>)^1/2	11.649

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

using model chemistry: M06-2X/3-21G

States and conformations

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