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	hartrees
Energy at 0K	-377.077906
Energy at 298.15K
HF Energy	-377.077906
Nuclear repulsion energy	120.931775

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'	3113	3113	17.49	86.22	0.21	0.35
2	A'	3099	3099	0.10	120.97	0.32	0.48
3	A'	3032	3032	21.49	247.68	0.10	0.18
4	A'	1491	1491	2.16	6.62	0.74	0.85
5	A'	1474	1474	1.49	5.76	0.73	0.84
6	A'	1406	1406	5.07	2.87	0.67	0.80
7	A'	1234	1234	72.12	15.98	0.35	0.51
8	A'	1072	1072	0.13	3.79	0.50	0.67
9	A'	973	973	14.81	4.13	0.58	0.73
10	A'	513	513	6.80	27.46	0.24	0.39
11	A'	255	255	1.09	3.53	0.34	0.51
12	A"	3172	3172	4.11	33.64	0.75	0.86
13	A"	3129	3129	7.58	67.18	0.75	0.86
14	A"	1478	1478	11.23	7.86	0.75	0.86
15	A"	1256	1256	0.39	0.86	0.75	0.86
16	A"	994	994	0.19	2.18	0.75	0.86
17	A"	746	746	5.46	0.06	0.75	0.86
18	A"	254	254	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.603	-1.436	0.000
C2	-0.576	-2.377	0.000
I3	0.000	0.639	0.000
H4	1.224	-1.539	0.886
H5	1.224	-1.539	-0.886
H6	-0.213	-3.410	0.000
H7	-1.200	-2.239	0.883
H8	-1.200	-2.239	-0.883

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5089	2.1602	1.0866	1.0866	2.1364	2.1623	2.1623
C2	1.5089		3.0701	2.1742	2.1742	1.0946	1.0900	1.0900
I3	2.1602	3.0701		2.6501	2.6501	4.0541	3.2399	3.2399
H4	1.0866	2.1742	2.6501		1.7724	2.5203	2.5225	3.0811
H5	1.0866	2.1742	2.6501	1.7724		2.5203	3.0811	2.5225
H6	2.1364	1.0946	4.0541	2.5203	2.5203		1.7678	1.7678
H7	2.1623	1.0900	3.2399	2.5225	3.0811	1.7678		1.7659
H8	2.1623	1.0900	3.2399	3.0811	2.5225	1.7678	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.252	C1	C2	H7	111.593
C1	C2	H8	111.593	C2	C1	I3	112.381
C2	C1	H4	112.773	C2	C1	H5	112.773
I3	C1	H4	104.501	I3	C1	H5	104.501
H4	C1	H5	109.283	H6	C2	H7	108.033
H6	C2	H8	108.033	H7	C2	H8	108.207

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

using model chemistry: B3PW91/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	-0.225
2	C	-0.240
3	I	-0.112
4	H	0.144
5	H	0.144
6	H	0.090
7	H	0.099
8	H	0.099

	x	y	z	Total
	0.376	-2.026	0.000	2.061
CHELPG
AIM
ESP

	x	y	z
x	7.161	-0.181	0.000
y	-0.181	11.106	0.000
z	0.000	0.000	6.730

<r²>	120.739
(<r²>)^1/2	10.988

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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