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	hartrees
Energy at 0K	-377.436898
Energy at 298.15K
HF Energy	-377.436898
Nuclear repulsion energy	119.811044

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'	3056	3014	21.30	90.63	0.11	0.20
2	A'	3040	2998	1.68	122.07	0.41	0.58
3	A'	2971	2930	26.71	288.14	0.13	0.23
4	A'	1471	1451	1.71	7.05	0.73	0.85
5	A'	1453	1433	0.72	5.93	0.74	0.85
6	A'	1384	1365	3.87	3.80	0.63	0.77
7	A'	1203	1187	79.19	17.04	0.35	0.51
8	A'	1043	1029	0.40	4.11	0.57	0.73
9	A'	948	935	17.61	5.13	0.58	0.74
10	A'	472	465	9.03	27.98	0.25	0.40
11	A'	250	246	1.63	4.75	0.34	0.50
12	A"	3119	3076	7.30	36.44	0.75	0.86
13	A"	3070	3028	10.02	68.95	0.75	0.86
14	A"	1455	1435	9.88	8.19	0.75	0.86
15	A"	1233	1216	0.38	0.70	0.75	0.86
16	A"	970	957	0.20	2.50	0.75	0.86
17	A"	737	727	4.95	0.09	0.75	0.86
18	A"	252	249	0.01	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.610	-1.463	0.000
C2	-0.581	-2.398	0.000
I3	0.000	0.646	0.000
H4	1.229	-1.558	0.891
H5	1.229	-1.558	-0.891
H6	-0.222	-3.436	0.000
H7	-1.205	-2.254	0.886
H8	-1.205	-2.254	-0.886

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5141	2.1948	1.0895	1.0895	2.1416	2.1688	2.1688
C2	1.5141		3.0986	2.1855	2.1855	1.0987	1.0933	1.0933
I3	2.1948	3.0986		2.6759	2.6759	4.0880	3.2627	3.2627
H4	1.0895	2.1855	2.6759		1.7828	2.5353	2.5312	3.0931
H5	1.0895	2.1855	2.6759	1.7828		2.5353	3.0931	2.5312
H6	2.1416	1.0987	4.0880	2.5353	2.5353		1.7746	1.7746
H7	2.1688	1.0933	3.2627	2.5312	3.0931	1.7746		1.7727
H8	2.1688	1.0933	3.2627	3.0931	2.5312	1.7746	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.067	C1	C2	H7	111.551
C1	C2	H8	111.551	C2	C1	I3	112.017
C2	C1	H4	113.143	C2	C1	H5	113.143
I3	C1	H4	103.991	I3	C1	H5	103.991
H4	C1	H5	109.799	H6	C2	H7	108.110
H6	C2	H8	108.110	H7	C2	H8	108.335

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

using model chemistry: B97D3/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	-0.172
2	C	-0.154
3	I	-0.110
4	H	0.114
5	H	0.114
6	H	0.064
7	H	0.072
8	H	0.072

	x	y	z	Total
	0.363	-2.079	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	7.307	-0.167	0.000
y	-0.167	11.574	0.000
z	0.000	0.000	6.847

<r²>	122.688
(<r²>)^1/2	11.076

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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