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	hartrees
Energy at 0K	-90.632193
Energy at 298.15K
HF Energy	-90.632193
Nuclear repulsion energy	59.515577

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'	3133	3012	42.50	83.98	0.19	0.32
2	A'	3120	2999	0.10	144.06	0.29	0.44
3	A'	3036	2918	26.32	227.68	0.09	0.17
4	A'	1523	1464	7.66	14.50	0.70	0.82
5	A'	1496	1438	3.57	14.39	0.66	0.80
6	A'	1443	1387	11.73	4.73	0.56	0.72
7	A'	1270	1221	81.79	17.26	0.45	0.62
8	A'	1079	1037	0.71	10.97	0.60	0.75
9	A'	993	955	30.04	6.36	0.66	0.80
10	A'	476	458	15.32	35.56	0.31	0.48
11	A'	253	243	2.65	7.02	0.57	0.72
12	A"	3210	3086	18.14	42.63	0.75	0.86
13	A"	3157	3034	17.07	70.03	0.75	0.86
14	A"	1507	1448	14.75	17.17	0.75	0.86
15	A"	1268	1219	2.80	7.45	0.75	0.86
16	A"	1015	975	0.20	6.48	0.75	0.86
17	A"	769	739	14.33	4.61	0.75	0.86
18	A"	252	242	0.12	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.618	-1.487	0.000
C2	-0.587	-2.428	0.000
I3	0.000	0.655	0.000
H4	1.235	-1.585	0.895
H5	1.235	-1.585	-0.895
H6	-0.231	-3.470	0.000
H7	-1.212	-2.282	0.888
H8	-1.212	-2.282	-0.888

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5294	2.2291	1.0915	1.0915	2.1566	2.1837	2.1837
C2	1.5294		3.1382	2.1982	2.1982	1.1008	1.0952	1.0952
I3	2.2291	3.1382		2.7098	2.7098	4.1306	3.2985	3.2985
H4	1.0915	2.1982	2.7098		1.7907	2.5495	2.5437	3.1065
H5	1.0915	2.1982	2.7098	1.7907		2.5495	3.1065	2.5437
H6	2.1566	1.1008	4.1306	2.5495	2.5495		1.7780	1.7780
H7	2.1837	1.0952	3.2985	2.5437	3.1065	1.7780		1.7758
H8	2.1837	1.0952	3.2985	3.1065	2.5437	1.7780	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.074	C1	C2	H7	111.545
C1	C2	H8	111.545	C2	C1	I3	111.877
C2	C1	H4	112.947	C2	C1	H5	112.947
I3	C1	H4	104.070	I3	C1	H5	104.070
H4	C1	H5	110.223	H6	C2	H7	108.117
H6	C2	H8	108.117	H7	C2	H8	108.325

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

using model chemistry: B3LYP/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	-0.635
2	C	-0.558
3	I	0.004
4	H	0.264
5	H	0.264
6	H	0.208
7	H	0.226
8	H	0.226

	x	y	z	Total
	0.405	-2.333	0.000	2.368
CHELPG
AIM
ESP

	x	y	z
x	4.002	-0.951	0.000
y	-0.951	9.885	0.000
z	0.000	0.000	3.402

<r²>	113.272
(<r²>)^1/2	10.643

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

using model chemistry: B3LYP/SDD

States and conformations

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