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	hartrees
Energy at 0K	-6969.364831
Energy at 298.15K
HF Energy	-6969.364831
Nuclear repulsion energy	210.152781

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'	3130	3020	18.27	71.35	0.06	0.12
2	A'	3111	3002	2.43	110.17	0.51	0.68
3	A'	3045	2938	15.96	185.51	0.14	0.25
4	A'	1566	1511	3.88	18.84	0.72	0.84
5	A'	1534	1480	5.24	16.71	0.75	0.86
6	A'	1468	1417	6.67	9.32	0.60	0.75
7	A'	1281	1236	89.25	12.43	0.46	0.63
8	A'	1075	1037	2.26	8.16	0.70	0.83
9	A'	977	943	18.87	7.01	0.70	0.83
10	A'	497	480	10.22	31.80	0.37	0.54
11	A'	258	249	1.87	5.46	0.49	0.66
12	A"	3193	3081	7.54	40.63	0.75	0.86
13	A"	3139	3028	8.59	70.84	0.75	0.86
14	A"	1554	1499	10.41	25.01	0.75	0.86
15	A"	1302	1256	0.71	6.66	0.75	0.86
16	A"	1032	996	0.06	10.72	0.75	0.86
17	A"	772	744	9.22	2.20	0.75	0.86
18	A"	256	247	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.617	-1.488	0.000
C2	-0.588	-2.429	0.000
I3	0.000	0.655	0.000
H4	1.232	-1.600	0.892
H5	1.232	-1.600	-0.892
H6	-0.230	-3.467	0.000
H7	-1.207	-2.277	0.888
H8	-1.207	-2.277	-0.888

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5286	2.2303	1.0893	1.0893	2.1526	2.1770	2.1770
C2	1.5286		3.1392	2.1894	2.1894	1.0984	1.0934	1.0934
I3	2.2303	3.1392		2.7207	2.7207	4.1285	3.2925	3.2925
H4	1.0893	2.1894	2.7207		1.7842	2.5331	2.5314	3.0946
H5	1.0893	2.1894	2.7207	1.7842		2.5331	3.0946	2.5314
H6	2.1526	1.0984	4.1285	2.5331	2.5331		1.7780	1.7780
H7	2.1770	1.0934	3.2925	2.5314	3.0946	1.7780		1.7760
H8	2.1770	1.0934	3.2925	3.0946	2.5314	1.7780	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.946	C1	C2	H7	111.172
C1	C2	H8	111.172	C2	C1	I3	111.899
C2	C1	H4	112.422	C2	C1	H5	112.422
I3	C1	H4	104.800	I3	C1	H5	104.800
H4	C1	H5	109.971	H6	C2	H7	108.428
H6	C2	H8	108.428	H7	C2	H8	108.616

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

using model chemistry: B3LYPultrafine/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	-0.632
2	C	-0.559
3	I	0.066
4	H	0.246
5	H	0.246
6	H	0.206
7	H	0.214
8	H	0.214

	x	y	z	Total
	0.409	-2.105	0.000	2.145
CHELPG
AIM
ESP

	x	y	z
x	4.239	-0.609	0.000
y	-0.609	8.938	0.000
z	0.000	0.000	3.910

<r²>	138.122
(<r²>)^1/2	11.753

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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