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	hartrees
Energy at 0K	-25.732271
Energy at 298.15K
HF Energy	-25.732271
Nuclear repulsion energy	39.447118

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'	3121	3023	57.88	89.41	0.35	0.52
2	A'	3108	3009	2.91	168.13	0.21	0.34
3	A'	3032	2936	42.78	244.95	0.10	0.18
4	A'	1511	1463	6.02	16.24	0.73	0.85
5	A'	1485	1438	2.65	21.24	0.64	0.78
6	A'	1429	1384	7.29	6.81	0.67	0.80
7	A'	1256	1216	94.79	15.66	0.42	0.59
8	A'	1070	1037	0.49	11.91	0.61	0.76
9	A'	982	951	24.75	7.60	0.73	0.84
10	A'	472	457	16.99	37.82	0.35	0.52
11	A'	248	240	2.56	7.92	0.57	0.72
12	A"	3196	3095	34.74	43.35	0.75	0.86
13	A"	3146	3047	24.13	85.81	0.75	0.86
14	A"	1494	1447	13.35	22.38	0.75	0.86
15	A"	1253	1213	1.86	10.55	0.75	0.86
16	A"	1000	968	0.56	13.01	0.75	0.86
17	A"	763	738	15.05	6.14	0.75	0.86
18	A"	245	237	0.06	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.623	-1.484	0.000
C2	-0.593	-2.438	0.000
I3	0.000	0.656	0.000
H4	1.244	-1.583	0.901
H5	1.244	-1.583	-0.901
H6	-0.228	-3.484	0.000
H7	-1.220	-2.291	0.894
H8	-1.220	-2.291	-0.894

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5450	2.2288	1.0985	1.0985	2.1733	2.2016	2.2016
C2	1.5450		3.1497	2.2172	2.2172	1.1079	1.1021	1.1021
I3	2.2288	3.1497		2.7147	2.7147	4.1459	3.3120	3.3120
H4	1.0985	2.2172	2.7147		1.8015	2.5678	2.5638	3.1296
H5	1.0985	2.2172	2.7147	1.8015		2.5678	3.1296	2.5638
H6	2.1733	1.1079	4.1459	2.5678	2.5678		1.7908	1.7908
H7	2.2016	1.1021	3.3120	2.5638	3.1296	1.7908		1.7882
H8	2.2016	1.1021	3.3120	3.1296	2.5638	1.7908	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.899	C1	C2	H7	111.444
C1	C2	H8	111.444	C2	C1	I3	111.873
C2	C1	H4	112.923	C2	C1	H5	112.923
I3	C1	H4	104.131	I3	C1	H5	104.131
H4	C1	H5	110.165	H6	C2	H7	108.257
H6	C2	H8	108.257	H7	C2	H8	108.438

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

using model chemistry: B3LYP/CEP-31G

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	-0.585
2	C	-0.328
3	I	0.011
4	H	0.208
5	H	0.208
6	H	0.151
7	H	0.167
8	H	0.167

	x	y	z	Total
	0.444	-2.396	0.000	2.437
CHELPG
AIM
ESP

	x	y	z
x	4.190	-0.779	0.000
y	-0.779	9.841	0.000
z	0.000	0.000	3.403

<r²>	95.995
(<r²>)^1/2	9.798

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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