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	hartrees
Energy at 0K	-6969.468717
Energy at 298.15K
HF Energy	-6969.468717
Nuclear repulsion energy	212.189639

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'	3158	3158	16.40	74.15	0.23	0.37
2	A'	3144	3144	0.10	116.36	0.42	0.59
3	A'	3078	3078	13.92	147.11	0.08	0.15
4	A'	1569	1569	5.19	20.12	0.73	0.84
5	A'	1539	1539	9.37	16.04	0.75	0.86
6	A'	1480	1480	11.44	7.40	0.64	0.78
7	A'	1308	1308	72.41	13.81	0.45	0.62
8	A'	1091	1091	4.32	6.95	0.66	0.80
9	A'	1000	1000	16.62	7.28	0.73	0.84
10	A'	532	532	7.92	34.55	0.38	0.55
11	A'	270	270	1.29	4.94	0.50	0.66
12	A"	3219	3219	4.57	40.81	0.75	0.86
13	A"	3170	3170	7.10	72.80	0.75	0.86
14	A"	1562	1562	13.47	25.46	0.75	0.86
15	A"	1314	1314	0.73	7.46	0.75	0.86
16	A"	1053	1053	0.21	9.93	0.75	0.86
17	A"	782	782	10.82	2.02	0.75	0.86
18	A"	258	258	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.614	-1.461	0.000
C2	-0.585	-2.407	0.000
I3	0.000	0.648	0.000
H4	1.230	-1.587	0.890
H5	1.230	-1.587	-0.890
H6	-0.223	-3.442	0.000
H7	-1.205	-2.257	0.888
H8	-1.205	-2.257	-0.888

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5276	2.1959	1.0895	1.0895	2.1511	2.1749	2.1749
C2	1.5276		3.1107	2.1812	2.1812	1.0966	1.0931	1.0931
I3	2.1959	3.1107		2.7016	2.7016	4.0963	3.2677	3.2677
H4	1.0895	2.1812	2.7016		1.7797	2.5187	2.5251	3.0880
H5	1.0895	2.1812	2.7016	1.7797		2.5187	3.0880	2.5251
H6	2.1511	1.0966	4.0963	2.5187	2.5187		1.7770	1.7770
H7	2.1749	1.0931	3.2677	2.5251	3.0880	1.7770		1.7751
H8	2.1749	1.0931	3.2677	3.0880	2.5251	1.7770	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.014	C1	C2	H7	111.093
C1	C2	H8	111.093	C2	C1	I3	112.070
C2	C1	H4	111.816	C2	C1	H5	111.816
I3	C1	H4	105.630	I3	C1	H5	105.630
H4	C1	H5	109.518	H6	C2	H7	108.494
H6	C2	H8	108.494	H7	C2	H8	108.580

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

using model chemistry: wB97X-D/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	-0.714
2	C	-0.613
3	I	0.099
4	H	0.268
5	H	0.268
6	H	0.226
7	H	0.232
8	H	0.232

	x	y	z	Total
	0.409	-2.055	0.000	2.096
CHELPG
AIM
ESP

	x	y	z
x	4.216	-0.647	0.000
y	-0.647	8.674	0.000
z	0.000	0.000	3.910

<r²>	135.984
(<r²>)^1/2	11.661

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

using model chemistry: wB97X-D/3-21G

States and conformations

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