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	hartrees
Energy at 0K	-6998.843356
Energy at 298.15K
HF Energy	-6998.843356
Nuclear repulsion energy	213.469825

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'	3117	3001	25.69	78.36	0.21	0.35
2	A'	3104	2988	0.13	124.22	0.41	0.58
3	A'	3036	2923	26.18	214.87	0.12	0.21
4	A'	1511	1455	3.23	10.17	0.75	0.85
5	A'	1490	1434	2.34	8.35	0.69	0.81
6	A'	1421	1368	7.04	4.74	0.72	0.84
7	A'	1257	1210	84.30	12.16	0.42	0.59
8	A'	1080	1040	0.12	4.56	0.67	0.80
9	A'	980	943	16.91	5.40	0.63	0.78
10	A'	505	486	8.42	29.02	0.28	0.43
11	A'	257	248	1.51	3.54	0.41	0.58
12	A"	3177	3058	8.02	35.32	0.75	0.86
13	A"	3134	3017	10.37	78.65	0.75	0.86
14	A"	1499	1443	13.18	11.87	0.75	0.86
15	A"	1269	1222	0.69	1.94	0.75	0.86
16	A"	1011	974	0.30	4.55	0.75	0.86
17	A"	753	725	7.26	0.28	0.75	0.86
18	A"	265	255	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.605	-1.451	0.000
C2	-0.577	-2.394	0.000
I3	0.000	0.644	0.000
H4	1.227	-1.560	0.887
H5	1.227	-1.560	-0.887
H6	-0.213	-3.428	0.000
H7	-1.203	-2.258	0.884
H8	-1.203	-2.258	-0.884

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5121	2.1810	1.0886	1.0886	2.1396	2.1682	2.1682
C2	1.5121		3.0925	2.1769	2.1769	1.0965	1.0918	1.0918
I3	2.1810	3.0925		2.6736	2.6736	4.0780	3.2633	3.2633
H4	1.0886	2.1769	2.6736		1.7731	2.5207	2.5288	3.0871
H5	1.0886	2.1769	2.6736	1.7731		2.5207	3.0871	2.5288
H6	2.1396	1.0965	4.0780	2.5207	2.5207		1.7698	1.7698
H7	2.1682	1.0918	3.2633	2.5288	3.0871	1.7698		1.7682
H8	2.1682	1.0918	3.2633	3.0871	2.5288	1.7698	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.177	C1	C2	H7	111.737
C1	C2	H8	111.737	C2	C1	I3	112.466
C2	C1	H4	112.648	C2	C1	H5	112.648
I3	C1	H4	104.717	I3	C1	H5	104.717
H4	C1	H5	109.055	H6	C2	H7	107.948
H6	C2	H8	107.948	H7	C2	H8	108.150

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

using model chemistry: B3PW91/6-311G*

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	-0.615
2	C	-0.637
3	I	-0.015
4	H	0.274
5	H	0.274
6	H	0.230
7	H	0.244
8	H	0.244

	x	y	z	Total
	0.434	-2.178	0.000	2.221
CHELPG
AIM
ESP

	x	y	z
x	5.995	-0.258	0.000
y	-0.258	10.144	0.000
z	0.000	0.000	5.592

<r²>	134.764
(<r²>)^1/2	11.609

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

using model chemistry: B3PW91/6-311G*

States and conformations

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