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	hartrees
Energy at 0K	-6934.979026
Energy at 298.15K
HF Energy	-6934.979026
Nuclear repulsion energy	211.524564

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'	3398	3398	1.17	48.27	0.70	0.83
2	A'	3275	3275	3.55	40.78	0.13	0.23
3	A'	3235	3235	1.72	67.80	0.03	0.06
4	A'	1650	1650	1.36	8.54	0.73	0.84
5	A'	1616	1616	1.33	19.69	0.75	0.86
6	A'	1538	1538	1.20	9.17	0.58	0.74
7	A'	1359	1359	60.86	2.62	0.36	0.53
8	A'	1128	1128	2.40	5.51	0.65	0.79
9	A'	1043	1043	8.24	3.93	0.75	0.86
10	A'	579	579	5.15	18.41	0.33	0.49
11	A'	272	272	1.32	3.65	0.50	0.67
12	A"	3421	3421	2.79	10.15	0.75	0.86
13	A"	3391	3391	1.05	47.79	0.75	0.86
14	A"	1641	1641	3.50	18.11	0.75	0.86
15	A"	1350	1350	0.12	10.84	0.75	0.86
16	A"	1085	1085	1.56	6.28	0.75	0.86
17	A"	792	792	3.50	0.95	0.75	0.86
18	A"	248	248	0.08	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.614	-1.441	0.000
C2	-0.588	-2.427	0.000
I3	0.000	0.650	0.000
H4	1.244	-1.598	0.898
H5	1.244	-1.598	-0.898
H6	-0.208	-3.468	0.000
H7	-1.217	-2.283	0.898
H8	-1.217	-2.283	-0.898

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5539	2.1789	1.1083	1.1083	2.1876	2.2064	2.2064
C2	1.5539		3.1321	2.2021	2.2021	1.1088	1.1061	1.1061
I3	2.1789	3.1321		2.7212	2.7212	4.1235	3.3003	3.3003
H4	1.1083	2.2021	2.7212		1.7958	2.5329	2.5551	3.1232
H5	1.1083	2.2021	2.7212	1.7958		2.5329	3.1232	2.5551
H6	2.1876	1.1088	4.1235	2.5329	2.5329		1.7970	1.7970
H7	2.2064	1.1061	3.3003	2.5551	3.1232	1.7970		1.7963
H8	2.2064	1.1061	3.3003	3.1232	2.5551	1.7970	1.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.353	C1	C2	H7	110.968
C1	C2	H8	110.968	C2	C1	I3	113.014
C2	C1	H4	110.500	C2	C1	H5	110.500
I3	C1	H4	107.205	I3	C1	H5	107.205
H4	C1	H5	108.221	H6	C2	H7	108.450
H6	C2	H8	108.450	H7	C2	H8	108.581

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

using model chemistry: B97D3/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	-0.193
2	C	-0.210
3	I	-0.020
4	H	0.090
5	H	0.090
6	H	0.080
7	H	0.081
8	H	0.081

	x	y	z	Total
	0.414	-1.833	0.000	1.879
CHELPG
AIM
ESP

	x	y	z
x	1.983	-0.584	0.000
y	-0.584	5.053	0.000
z	0.000	0.000	1.774

<r²>	135.511
(<r²>)^1/2	11.641

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

using model chemistry: B97D3/STO-3G

States and conformations

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