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	hartrees
Energy at 0K	-25.059848
Energy at 298.15K
HF Energy	-25.059848
Nuclear repulsion energy	39.838974

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'	3306	2980	82.94	139.87	0.07	0.13
2	A'	3292	2967	6.52	147.52	0.49	0.66
3	A'	3211	2895	59.54	217.79	0.08	0.15
4	A'	1634	1472	3.90	20.40	0.73	0.85
5	A'	1614	1455	3.63	21.95	0.57	0.72
6	A'	1562	1408	3.58	5.71	0.67	0.80
7	A'	1379	1243	147.08	23.21	0.42	0.59
8	A'	1160	1046	1.41	12.32	0.52	0.69
9	A'	1057	953	16.18	10.06	0.71	0.83
10	A'	503	454	31.22	65.20	0.35	0.52
11	A'	269	242	2.92	9.66	0.52	0.69
12	A"	3391	3056	28.76	67.08	0.75	0.86
13	A"	3323	2995	42.47	80.66	0.75	0.86
14	A"	1622	1462	10.04	25.67	0.75	0.86
15	A"	1368	1233	1.21	12.13	0.75	0.86
16	A"	1100	992	1.00	12.61	0.75	0.86
17	A"	826	744	10.08	5.64	0.75	0.86
18	A"	258	233	0.00	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.618	-1.467	0.000
C2	-0.588	-2.420	0.000
I3	0.000	0.650	0.000
H4	1.230	-1.568	0.887
H5	1.230	-1.568	-0.887
H6	-0.223	-3.450	0.000
H7	-1.208	-2.277	0.883
H8	-1.208	-2.277	-0.883

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5379	2.2051	1.0825	1.0825	2.1542	2.1838	2.1838
C2	1.5379		3.1265	2.1956	2.1956	1.0925	1.0878	1.0878
I3	2.2051	3.1265		2.6871	2.6871	4.1062	3.2873	3.2873
H4	1.0825	2.1956	2.6871		1.7738	2.5376	2.5391	3.0948
H5	1.0825	2.1956	2.6871	1.7738		2.5376	3.0948	2.5391
H6	2.1542	1.0925	4.1062	2.5376	2.5376		1.7678	1.7678
H7	2.1838	1.0878	3.2873	2.5391	3.0948	1.7678		1.7651
H8	2.1838	1.0878	3.2873	3.0948	2.5391	1.7678	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.783	C1	C2	H7	111.402
C1	C2	H8	111.402	C2	C1	I3	112.064
C2	C1	H4	112.681	C2	C1	H5	112.681
I3	C1	H4	104.384	I3	C1	H5	104.384
H4	C1	H5	110.029	H6	C2	H7	108.354
H6	C2	H8	108.354	H7	C2	H8	108.453

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

using model chemistry: HF/CEP-31G

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	-0.519
2	C	-0.225
3	I	0.019
4	H	0.175
5	H	0.175
6	H	0.116
7	H	0.130
8	H	0.130

	x	y	z	Total
	0.494	-2.611	0.000	2.657
CHELPG
AIM
ESP

	x	y	z
x	3.993	-0.975	0.000
y	-0.975	9.793	0.000
z	0.000	0.000	3.276

<r²>	95.008
(<r²>)^1/2	9.747

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

using model chemistry: HF/CEP-31G

States and conformations

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