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	hartrees
Energy at 0K	-375.066010
Energy at 298.15K
HF Energy	-375.066010
Nuclear repulsion energy	120.005348

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'	3104	3104	16.24	88.91	0.06	0.12
2	A'	3083	3083	3.80	107.10	0.51	0.67
3	A'	3019	3019	23.52	252.79	0.13	0.23
4	A'	1500	1500	1.82	6.86	0.74	0.85
5	A'	1485	1485	1.14	6.15	0.72	0.84
6	A'	1417	1417	4.35	2.97	0.61	0.76
7	A'	1237	1237	79.93	15.56	0.34	0.51
8	A'	1063	1063	0.14	3.61	0.55	0.71
9	A'	969	969	15.70	4.68	0.64	0.78
10	A'	494	494	8.53	29.78	0.23	0.38
11	A'	253	253	1.33	4.81	0.30	0.46
12	A"	3163	3163	4.89	38.36	0.75	0.86
13	A"	3111	3111	9.75	64.91	0.75	0.86
14	A"	1486	1486	10.33	8.73	0.75	0.86
15	A"	1261	1261	0.23	0.78	0.75	0.86
16	A"	993	993	0.14	2.65	0.75	0.86
17	A"	750	750	4.75	0.10	0.75	0.86
18	A"	253	253	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.606	-1.458	0.000
C2	-0.578	-2.400	0.000
I3	0.000	0.646	0.000
H4	1.224	-1.556	0.886
H5	1.224	-1.556	-0.886
H6	-0.215	-3.432	0.000
H7	-1.201	-2.262	0.882
H8	-1.201	-2.262	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5128	2.1891	1.0847	1.0847	2.1380	2.1654	2.1654
C2	1.5128		3.1000	2.1778	2.1778	1.0941	1.0890	1.0890
I3	2.1891	3.1000		2.6701	2.6701	4.0835	3.2672	3.2672
H4	1.0847	2.1778	2.6701		1.7726	2.5248	2.5249	3.0828
H5	1.0847	2.1778	2.6701	1.7726		2.5248	3.0828	2.5249
H6	2.1380	1.0941	4.0835	2.5248	2.5248		1.7665	1.7665
H7	2.1654	1.0890	3.2672	2.5249	3.0828	1.7665		1.7650
H8	2.1654	1.0890	3.2672	3.0828	2.5249	1.7665	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.140	C1	C2	H7	111.628
C1	C2	H8	111.628	C2	C1	I3	112.451
C2	C1	H4	112.906	C2	C1	H5	112.906
I3	C1	H4	104.146	I3	C1	H5	104.146
H4	C1	H5	109.592	H6	C2	H7	108.025
H6	C2	H8	108.025	H7	C2	H8	108.266

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

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	-0.222
2	C	-0.282
3	I	-0.086
4	H	0.130
5	H	0.130
6	H	0.104
7	H	0.113
8	H	0.113

	x	y	z	Total
	0.383	-2.017	0.000	2.053
CHELPG
AIM
ESP

	x	y	z
x	7.115	-0.155	0.000
y	-0.155	11.026	0.000
z	0.000	0.000	6.731

<r²>	122.792
(<r²>)^1/2	11.081

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

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