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	hartrees
Energy at 0K	-375.067853
Energy at 298.15K
HF Energy	-375.067853
Nuclear repulsion energy	121.036837

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'	3128	3128	17.33	83.05	0.19	0.32
2	A'	3114	3114	0.23	114.77	0.36	0.53
3	A'	3046	3046	21.00	233.16	0.10	0.18
4	A'	1498	1498	2.02	6.69	0.74	0.85
5	A'	1482	1482	1.51	5.38	0.72	0.84
6	A'	1413	1413	5.46	2.91	0.63	0.77
7	A'	1242	1242	72.74	14.01	0.34	0.51
8	A'	1080	1080	0.15	3.54	0.53	0.70
9	A'	979	979	14.43	4.08	0.60	0.75
10	A'	521	521	6.77	28.08	0.23	0.37
11	A'	256	256	1.08	3.80	0.30	0.47
12	A"	3188	3188	3.87	33.41	0.75	0.86
13	A"	3143	3143	7.69	65.59	0.75	0.86
14	A"	1485	1485	11.31	8.30	0.75	0.86
15	A"	1262	1262	0.32	0.77	0.75	0.86
16	A"	999	999	0.11	2.46	0.75	0.86
17	A"	750	750	5.27	0.07	0.75	0.86
18	A"	255	255	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.604	-1.436	0.000
C2	-0.576	-2.374	0.000
I3	0.000	0.638	0.000
H4	1.223	-1.539	0.885
H5	1.223	-1.539	-0.885
H6	-0.216	-3.406	0.000
H7	-1.198	-2.233	0.882
H8	-1.198	-2.233	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5071	2.1601	1.0852	1.0852	2.1339	2.1589	2.1589
C2	1.5071		3.0662	2.1717	2.1717	1.0933	1.0886	1.0886
I3	2.1601	3.0662		2.6493	2.6493	4.0498	3.2334	3.2334
H4	1.0852	2.1717	2.6493		1.7708	2.5180	2.5187	3.0769
H5	1.0852	2.1717	2.6493	1.7708		2.5180	3.0769	2.5187
H6	2.1339	1.0933	4.0498	2.5180	2.5180		1.7662	1.7662
H7	2.1589	1.0886	3.2334	2.5187	3.0769	1.7662		1.7638
H8	2.1589	1.0886	3.2334	3.0769	2.5187	1.7662	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.262	C1	C2	H7	111.535
C1	C2	H8	111.535	C2	C1	I3	112.246
C2	C1	H4	112.795	C2	C1	H5	112.795
I3	C1	H4	104.516	I3	C1	H5	104.516
H4	C1	H5	109.343	H6	C2	H7	108.087
H6	C2	H8	108.087	H7	C2	H8	108.215

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

using model chemistry: mPW1PW91/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	-0.206
2	C	-0.260
3	I	-0.086
4	H	0.121
5	H	0.121
6	H	0.094
7	H	0.109
8	H	0.109

	x	y	z	Total
	0.387	-2.031	0.000	2.068
CHELPG
AIM
ESP

	x	y	z
x	7.087	-0.135	0.000
y	-0.135	10.776	0.000
z	0.000	0.000	6.709

<r²>	120.614
(<r²>)^1/2	10.982

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

using model chemistry: mPW1PW91/cc-pVTZ-PP

States and conformations

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