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	hartrees
Energy at 0K	-374.884482
Energy at 298.15K
HF Energy	-374.884482
Nuclear repulsion energy	120.368668

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'	3100	3100	19.41	88.10	0.10	0.18
2	A'	3084	3084	2.38	113.75	0.44	0.61
3	A'	3016	3016	25.39	253.30	0.12	0.22
4	A'	1509	1509	1.45	6.83	0.74	0.85
5	A'	1489	1489	0.78	5.95	0.73	0.84
6	A'	1416	1416	3.64	2.98	0.61	0.76
7	A'	1231	1231	81.96	13.15	0.34	0.50
8	A'	1062	1062	0.28	3.69	0.51	0.68
9	A'	964	964	14.01	4.41	0.64	0.78
10	A'	501	501	8.05	28.51	0.22	0.37
11	A'	246	246	1.26	4.09	0.31	0.47
12	A"	3161	3161	6.01	36.54	0.75	0.86
13	A"	3113	3113	10.19	66.35	0.75	0.86
14	A"	1494	1494	9.61	8.73	0.75	0.86
15	A"	1261	1261	0.19	0.80	0.75	0.86
16	A"	987	987	0.18	2.58	0.75	0.86
17	A"	741	741	4.30	0.08	0.75	0.86
18	A"	251	251	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.609	-1.449	0.000
C2	-0.580	-2.387	0.000
I3	0.000	0.642	0.000
H4	1.226	-1.547	0.889
H5	1.226	-1.547	-0.889
H6	-0.219	-3.421	0.000
H7	-1.202	-2.243	0.884
H8	-1.202	-2.243	-0.884

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5146	2.1779	1.0866	1.0866	2.1388	2.1656	2.1656
C2	1.5146		3.0842	2.1815	2.1815	1.0956	1.0903	1.0903
I3	2.1779	3.0842		2.6618	2.6618	4.0691	3.2479	3.2479
H4	1.0866	2.1815	2.6618		1.7774	2.5278	2.5255	3.0858
H5	1.0866	2.1815	2.6618	1.7774		2.5278	3.0858	2.5255
H6	2.1388	1.0956	4.0691	2.5278	2.5278		1.7710	1.7710
H7	2.1656	1.0903	3.2479	2.5255	3.0858	1.7710		1.7688
H8	2.1656	1.0903	3.2479	3.0858	2.5255	1.7710	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.993	C1	C2	H7	111.436
C1	C2	H8	111.436	C2	C1	I3	112.037
C2	C1	H4	112.969	C2	C1	H5	112.969
I3	C1	H4	104.209	I3	C1	H5	104.209
H4	C1	H5	109.754	H6	C2	H7	108.229
H6	C2	H8	108.229	H7	C2	H8	108.414

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

using model chemistry: TPSSh/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	-0.175
2	C	-0.219
3	I	-0.100
4	H	0.110
5	H	0.110
6	H	0.081
7	H	0.097
8	H	0.097

	x	y	z	Total
	0.390	-2.081	0.000	2.117
CHELPG
AIM
ESP

	x	y	z
x	7.177	-0.130	0.000
y	-0.130	11.026	0.000
z	0.000	0.000	6.785

<r²>	121.769
(<r²>)^1/2	11.035

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

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

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