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	hartrees
Energy at 0K	-6930.669421
Energy at 298.15K
HF Energy	-6930.669421
Nuclear repulsion energy	214.194079

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'	3525	3113	0.32	43.12	0.71	0.83
2	A'	3401	3003	1.57	38.66	0.13	0.23
3	A'	3358	2965	0.62	56.50	0.03	0.05
4	A'	1694	1496	2.22	7.78	0.73	0.85
5	A'	1663	1469	1.86	19.86	0.75	0.86
6	A'	1584	1399	1.30	8.06	0.60	0.75
7	A'	1409	1244	53.47	2.20	0.31	0.47
8	A'	1174	1037	2.34	5.37	0.64	0.78
9	A'	1087	960	9.05	3.93	0.75	0.86
10	A'	621	548	5.26	18.19	0.33	0.49
11	A'	281	248	1.31	3.02	0.51	0.67
12	A"	3544	3130	0.28	10.48	0.75	0.86
13	A"	3517	3106	0.16	44.55	0.75	0.86
14	A"	1685	1488	4.67	17.63	0.75	0.86
15	A"	1392	1229	0.08	10.92	0.75	0.86
16	A"	1122	991	1.85	5.70	0.75	0.86
17	A"	814	719	4.24	0.80	0.75	0.86
18	A"	252	223	0.10	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.606	-1.416	0.000
C2	-0.581	-2.399	0.000
I3	0.000	0.641	0.000
H4	1.232	-1.576	0.889
H5	1.232	-1.576	-0.889
H6	-0.201	-3.431	0.000
H7	-1.207	-2.261	0.891
H8	-1.207	-2.261	-0.891

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5408	2.1448	1.0995	1.0995	2.1701	2.1894	2.1894
C2	1.5408		3.0953	2.1807	2.1807	1.0996	1.0975	1.0975
I3	2.1448	3.0953		2.6884	2.6884	4.0771	3.2670	3.2670
H4	1.0995	2.1807	2.6884		1.7782	2.5067	2.5337	3.0964
H5	1.0995	2.1807	2.6884	1.7782		2.5067	3.0964	2.5337
H6	2.1701	1.0996	4.0771	2.5067	2.5067		1.7818	1.7818
H7	2.1894	1.0975	3.2670	2.5337	3.0964	1.7818		1.7816
H8	2.1894	1.0975	3.2670	3.0964	2.5337	1.7818	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.402	C1	C2	H7	111.044
C1	C2	H8	111.044	C2	C1	I3	113.224
C2	C1	H4	110.244	C2	C1	H5	110.244
I3	C1	H4	107.503	I3	C1	H5	107.503
H4	C1	H5	107.929	H6	C2	H7	108.379
H6	C2	H8	108.379	H7	C2	H8	108.512

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.213
2	C	-0.230
3	I	-0.016
4	H	0.098
5	H	0.098
6	H	0.086
7	H	0.088
8	H	0.088

	x	y	z	Total
	0.445	-1.894	0.000	1.946
CHELPG
AIM
ESP

	x	y	z
x	1.907	-0.565	0.000
y	-0.565	4.708	0.000
z	0.000	0.000	1.726

<r²>	132.823
(<r²>)^1/2	11.525

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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