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	hartrees
Energy at 0K	-6931.338147
Energy at 298.15K
HF Energy	-6931.338147
Nuclear repulsion energy	214.096401

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'	3517	3517	0.24	41.51	0.71	0.83
2	A'	3390	3390	1.21	39.02	0.13	0.23
3	A'	3350	3350	0.67	51.57	0.02	0.05
4	A'	1696	1696	1.91	7.37	0.74	0.85
5	A'	1669	1669	2.25	20.82	0.75	0.86
6	A'	1590	1590	0.93	6.87	0.62	0.77
7	A'	1425	1425	52.63	2.19	0.21	0.35
8	A'	1170	1170	2.66	5.17	0.60	0.75
9	A'	1089	1089	7.71	4.81	0.75	0.86
10	A'	647	647	5.47	20.53	0.32	0.49
11	A'	287	287	1.14	2.99	0.50	0.67
12	A"	3532	3532	0.31	11.60	0.75	0.86
13	A"	3504	3504	0.17	43.33	0.75	0.86
14	A"	1690	1690	4.22	17.81	0.75	0.86
15	A"	1396	1396	0.03	11.54	0.75	0.86
16	A"	1130	1130	1.70	5.24	0.75	0.86
17	A"	819	819	3.71	0.77	0.75	0.86
18	A"	252	252	0.10	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.606	-1.411	0.000
C2	-0.582	-2.404	0.000
I3	0.000	0.642	0.000
H4	1.233	-1.577	0.889
H5	1.233	-1.577	-0.889
H6	-0.194	-3.434	0.000
H7	-1.209	-2.269	0.892
H8	-1.209	-2.269	-0.892

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5484	2.1405	1.1005	1.1005	2.1758	2.1968	2.1968
C2	1.5484		3.1012	2.1835	2.1835	1.1003	1.0987	1.0987
I3	2.1405	3.1012		2.6896	2.6896	4.0807	3.2758	3.2758
H4	1.1005	2.1835	2.6896		1.7786	2.5054	2.5377	3.1005
H5	1.1005	2.1835	2.6896	1.7786		2.5054	3.1005	2.5377
H6	2.1758	1.1003	4.0807	2.5054	2.5054		1.7838	1.7838
H7	2.1968	1.0987	3.2758	2.5377	3.1005	1.7838		1.7842
H8	2.1968	1.0987	3.2758	3.1005	2.5377	1.7838	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.294	C1	C2	H7	111.028
C1	C2	H8	111.028	C2	C1	I3	113.456
C2	C1	H4	109.882	C2	C1	H5	109.882
I3	C1	H4	107.811	I3	C1	H5	107.811
H4	C1	H5	107.817	H6	C2	H7	108.423
H6	C2	H8	108.423	H7	C2	H8	108.569

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

using model chemistry: wB97X-D/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	-0.219
3	I	-0.005
4	H	0.093
5	H	0.093
6	H	0.082
7	H	0.084
8	H	0.084

	x	y	z	Total
	0.437	-1.825	0.000	1.877
CHELPG
AIM
ESP

	x	y	z
x	1.922	-0.555	0.000
y	-0.555	4.641	0.000
z	0.000	0.000	1.745

<r²>	133.113
(<r²>)^1/2	11.537

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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