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	hartrees
Energy at 0K	-376.717387
Energy at 298.15K
HF Energy	-376.445802
Nuclear repulsion energy	120.912135

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'	3128	3128	19.79	83.66	0.22	0.36
2	A'	3115	3115	0.03	119.43	0.32	0.48
3	A'	3050	3050	22.09	228.32	0.09	0.17
4	A'	1511	1511	1.72	6.21	0.74	0.85
5	A'	1492	1492	1.15	6.64	0.71	0.83
6	A'	1425	1425	4.02	1.74	0.73	0.84
7	A'	1249	1249	75.49	15.27	0.35	0.52
8	A'	1074	1074	0.12	3.88	0.40	0.57
9	A'	979	979	12.00	4.08	0.67	0.81
10	A'	515	515	6.97	27.79	0.25	0.40
11	A'	259	259	0.89	3.53	0.34	0.51
12	A"	3187	3187	4.68	34.69	0.75	0.86
13	A"	3144	3144	8.15	64.84	0.75	0.86
14	A"	1499	1499	10.24	7.82	0.75	0.86
15	A"	1271	1271	0.31	0.92	0.75	0.86
16	A"	1003	1003	0.38	2.21	0.75	0.86
17	A"	754	754	4.64	0.07	0.75	0.86
18	A"	259	259	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.607	-1.436	0.000
C2	-0.578	-2.377	0.000
I3	0.000	0.638	0.000
H4	1.224	-1.542	0.885
H5	1.224	-1.542	-0.885
H6	-0.219	-3.408	0.000
H7	-1.199	-2.233	0.881
H8	-1.199	-2.233	-0.881

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5134	2.1615	1.0841	1.0841	2.1382	2.1619	2.1619
C2	1.5134		3.0705	2.1747	2.1747	1.0919	1.0876	1.0876
I3	2.1615	3.0705		2.6524	2.6524	4.0526	3.2343	3.2343
H4	1.0841	2.1747	2.6524		1.7698	2.5198	2.5198	3.0772
H5	1.0841	2.1747	2.6524	1.7698		2.5198	3.0772	2.5198
H6	2.1382	1.0919	4.0526	2.5198	2.5198		1.7658	1.7658
H7	2.1619	1.0876	3.2343	2.5198	3.0772	1.7658		1.7627
H8	2.1619	1.0876	3.2343	3.0772	2.5198	1.7658	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.246	C1	C2	H7	111.386
C1	C2	H8	111.386	C2	C1	I3	112.142
C2	C1	H4	112.657	C2	C1	H5	112.657
I3	C1	H4	104.688	I3	C1	H5	104.688
H4	C1	H5	109.427	H6	C2	H7	108.226
H6	C2	H8	108.226	H7	C2	H8	108.266

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

using model chemistry: B2PLYP/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	-0.230
2	C	-0.235
3	I	-0.088
4	H	0.136
5	H	0.136
6	H	0.088
7	H	0.096
8	H	0.096

	x	y	z	Total
	0.379	-1.977	0.000	2.013
CHELPG
AIM
ESP

	x	y	z
x	7.073	-0.216	-0.001
y	-0.216	10.988	0.000
z	-0.001	0.000	6.643

<r²>	121.034
(<r²>)^1/2	11.002

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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