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	hartrees
Energy at 0K	-375.433153
Energy at 298.15K
HF Energy	-375.433153
Nuclear repulsion energy	119.592561

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'	3057	3057	21.12	86.72	0.09	0.16
2	A'	3040	3040	2.69	117.62	0.45	0.62
3	A'	2970	2970	27.30	283.87	0.13	0.24
4	A'	1471	1471	1.61	7.41	0.73	0.85
5	A'	1454	1454	0.66	5.62	0.74	0.85
6	A'	1383	1383	3.95	4.33	0.58	0.73
7	A'	1202	1202	79.25	14.50	0.34	0.51
8	A'	1043	1043	0.48	3.99	0.63	0.77
9	A'	948	948	17.83	5.07	0.58	0.74
10	A'	471	471	9.03	27.98	0.23	0.37
11	A'	249	249	1.73	5.29	0.30	0.46
12	A"	3120	3120	7.76	36.61	0.75	0.86
13	A"	3070	3070	10.65	68.65	0.75	0.86
14	A"	1455	1455	9.67	8.94	0.75	0.86
15	A"	1233	1233	0.28	0.64	0.75	0.86
16	A"	969	969	0.10	2.88	0.75	0.86
17	A"	737	737	4.65	0.10	0.75	0.86
18	A"	252	252	0.01	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.611	-1.469	0.000
C2	-0.581	-2.402	0.000
I3	0.000	0.647	0.000
H4	1.229	-1.563	0.892
H5	1.229	-1.563	-0.892
H6	-0.224	-3.441	0.000
H7	-1.205	-2.258	0.886
H8	-1.205	-2.258	-0.886

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5138	2.2030	1.0892	1.0892	2.1411	2.1683	2.1683
C2	1.5138		3.1048	2.1859	2.1859	1.0986	1.0930	1.0930
I3	2.2030	3.1048		2.6815	2.6815	4.0948	3.2673	3.2673
H4	1.0892	2.1859	2.6815		1.7833	2.5366	2.5309	3.0929
H5	1.0892	2.1859	2.6815	1.7833		2.5366	3.0929	2.5309
H6	2.1411	1.0986	4.0948	2.5366	2.5366		1.7744	1.7744
H7	2.1683	1.0930	3.2673	2.5309	3.0929	1.7744		1.7725
H8	2.1683	1.0930	3.2673	3.0929	2.5309	1.7744	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.055	C1	C2	H7	111.543
C1	C2	H8	111.543	C2	C1	I3	111.967
C2	C1	H4	113.220	C2	C1	H5	113.220
I3	C1	H4	103.876	I3	C1	H5	103.876
H4	C1	H5	109.895	H6	C2	H7	108.117
H6	C2	H8	108.117	H7	C2	H8	108.348

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

using model chemistry: B97D3/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	-0.188
2	C	-0.248
3	I	-0.101
4	H	0.118
5	H	0.118
6	H	0.091
7	H	0.105
8	H	0.105

	x	y	z	Total
	0.372	-2.073	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	7.256	-0.112	0.000
y	-0.112	11.282	0.000
z	0.000	0.000	6.855

<r²>	123.126
(<r²>)^1/2	11.096

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

using model chemistry: B97D3/cc-pVTZ-PP

States and conformations

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