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	hartrees
Energy at 0K	-376.932751
Energy at 298.15K
HF Energy	-376.932751
Nuclear repulsion energy	121.558283

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'	3135	3135	18.43	88.39	0.26	0.42
2	A'	3122	3122	0.08	122.18	0.29	0.45
3	A'	3055	3055	22.09	239.32	0.09	0.17
4	A'	1497	1497	2.01	6.53	0.74	0.85
5	A'	1480	1480	1.38	6.15	0.73	0.84
6	A'	1410	1410	4.97	2.64	0.69	0.82
7	A'	1238	1238	70.50	15.26	0.34	0.51
8	A'	1079	1079	0.16	3.89	0.48	0.65
9	A'	977	977	13.00	3.90	0.59	0.74
10	A'	524	524	6.26	27.92	0.24	0.39
11	A'	253	253	0.96	3.15	0.35	0.52
12	A"	3194	3194	4.28	34.23	0.75	0.86
13	A"	3151	3151	7.64	67.69	0.75	0.86
14	A"	1484	1484	11.19	7.93	0.75	0.86
15	A"	1259	1259	0.34	0.93	0.75	0.86
16	A"	996	996	0.24	2.22	0.75	0.86
17	A"	746	746	5.15	0.06	0.75	0.86
18	A"	255	255	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.604	-1.426	0.000
C2	-0.576	-2.361	0.000
I3	0.000	0.634	0.000
H4	1.222	-1.532	0.883
H5	1.222	-1.532	-0.883
H6	-0.221	-3.392	0.000
H7	-1.197	-2.217	0.880
H8	-1.197	-2.217	-0.880

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5056	2.1468	1.0835	1.0835	2.1324	2.1550	2.1550
C2	1.5056		3.0496	2.1683	2.1683	1.0910	1.0867	1.0867
I3	2.1468	3.0496		2.6395	2.6395	4.0323	3.2146	3.2146
H4	1.0835	2.1683	2.6395		1.7669	2.5148	2.5144	3.0712
H5	1.0835	2.1683	2.6395	1.7669		2.5148	3.0712	2.5144
H6	2.1324	1.0910	4.0323	2.5148	2.5148		1.7634	1.7634
H7	2.1550	1.0867	3.2146	2.5144	3.0712	1.7634		1.7604
H8	2.1550	1.0867	3.2146	3.0712	2.5144	1.7634	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.380	C1	C2	H7	111.446
C1	C2	H8	111.446	C2	C1	I3	112.027
C2	C1	H4	112.736	C2	C1	H5	112.736
I3	C1	H4	104.748	I3	C1	H5	104.748
H4	C1	H5	109.254	H6	C2	H7	108.138
H6	C2	H8	108.138	H7	C2	H8	108.178

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

using model chemistry: B1B95/Def2TZVPP

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	-0.251
2	C	-0.277
3	I	-0.097
4	H	0.153
5	H	0.153
6	H	0.098
7	H	0.111
8	H	0.111

	x	y	z	Total
	0.376	-1.971	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	7.122	-0.184	0.000
y	-0.184	10.996	0.000
z	0.000	0.000	6.689

<r²>	119.589
(<r²>)^1/2	10.936

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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