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	hartrees
Energy at 0K	-89.797284
Energy at 298.15K
HF Energy	-89.797284
Nuclear repulsion energy	59.966050

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'	3311	2982	51.35	141.50	0.05	0.10
2	A'	3284	2957	13.96	115.14	0.61	0.76
3	A'	3200	2882	42.84	209.98	0.08	0.14
4	A'	1648	1484	5.73	17.56	0.70	0.82
5	A'	1624	1463	4.45	16.07	0.58	0.74
6	A'	1573	1417	6.03	3.29	0.57	0.72
7	A'	1391	1253	133.27	26.84	0.45	0.62
8	A'	1165	1049	2.39	10.83	0.49	0.66
9	A'	1062	956	19.17	8.62	0.72	0.84
10	A'	508	457	28.77	63.53	0.32	0.49
11	A'	273	245	2.78	9.09	0.52	0.68
12	A"	3393	3055	14.17	64.62	0.75	0.86
13	A"	3316	2985	28.57	67.11	0.75	0.86
14	A"	1637	1474	11.22	19.91	0.75	0.86
15	A"	1383	1245	2.69	8.89	0.75	0.86
16	A"	1113	1002	0.83	7.23	0.75	0.86
17	A"	830	748	10.27	4.70	0.75	0.86
18	A"	263	237	0.03	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.615	-1.474	0.000
C2	-0.584	-2.418	0.000
I3	0.000	0.651	0.000
H4	1.223	-1.574	0.882
H5	1.223	-1.574	-0.882
H6	-0.227	-3.443	0.000
H7	-1.201	-2.274	0.877
H8	-1.201	-2.274	-0.877

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5261	2.2117	1.0761	1.0761	2.1421	2.1699	2.1699
C2	1.5261		3.1234	2.1812	2.1812	1.0864	1.0817	1.0817
I3	2.2117	3.1234		2.6874	2.6874	4.1005	3.2813	3.2813
H4	1.0761	2.1812	2.6874		1.7642	2.5254	2.5237	3.0762
H5	1.0761	2.1812	2.6874	1.7642		2.5254	3.0762	2.5237
H6	2.1421	1.0864	4.1005	2.5254	2.5254		1.7566	1.7566
H7	2.1699	1.0817	3.2813	2.5237	3.0762	1.7566		1.7539
H8	2.1699	1.0817	3.2813	3.0762	2.5237	1.7566	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.992	C1	C2	H7	111.482
C1	C2	H8	111.482	C2	C1	I3	112.055
C2	C1	H4	112.758	C2	C1	H5	112.758
I3	C1	H4	104.258	I3	C1	H5	104.258
H4	C1	H5	110.106	H6	C2	H7	108.225
H6	C2	H8	108.225	H7	C2	H8	108.329

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

using model chemistry: HF/SDD

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	-0.619
2	C	-0.500
3	I	0.030
4	H	0.246
5	H	0.246
6	H	0.190
7	H	0.204
8	H	0.204

	x	y	z	Total
	0.460	-2.558	0.000	2.599
CHELPG
AIM
ESP

	x	y	z
x	3.838	-1.168	0.000
y	-1.168	9.942	0.000
z	0.000	0.000	3.290

<r²>	112.477
(<r²>)^1/2	10.606

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

using model chemistry: HF/SDD

States and conformations

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