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	hartrees
Energy at 0K	-6931.656793
Energy at 298.15K
HF Energy	-6931.656793
Nuclear repulsion energy	214.128126

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'	3524	3097	0.31	43.17	0.71	0.83
2	A'	3398	2987	1.52	38.78	0.13	0.23
3	A'	3357	2951	0.62	56.33	0.03	0.05
4	A'	1695	1490	2.15	7.87	0.74	0.85
5	A'	1665	1463	1.90	19.98	0.75	0.86
6	A'	1586	1394	1.22	7.96	0.60	0.75
7	A'	1411	1240	54.01	2.18	0.30	0.46
8	A'	1172	1030	2.47	5.34	0.64	0.78
9	A'	1086	955	8.88	4.02	0.75	0.86
10	A'	620	545	5.43	18.43	0.33	0.49
11	A'	281	247	1.28	3.06	0.51	0.67
12	A"	3542	3113	0.29	11.05	0.75	0.86
13	A"	3514	3088	0.17	44.28	0.75	0.86
14	A"	1687	1483	4.58	17.74	0.75	0.86
15	A"	1393	1224	0.07	11.08	0.75	0.86
16	A"	1124	987	1.82	5.64	0.75	0.86
17	A"	816	717	4.17	0.80	0.75	0.86
18	A"	252	221	0.09	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.606	-1.415	0.000
C2	-0.581	-2.401	0.000
I3	0.000	0.642	0.000
H4	1.232	-1.575	0.889
H5	1.232	-1.575	-0.889
H6	-0.199	-3.432	0.000
H7	-1.207	-2.265	0.891
H8	-1.207	-2.265	-0.891

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5425	2.1444	1.0995	1.0995	2.1712	2.1913	2.1913
C2	1.5425		3.0979	2.1817	2.1817	1.0995	1.0974	1.0974
I3	2.1444	3.0979		2.6878	2.6878	4.0787	3.2711	3.2711
H4	1.0995	2.1817	2.6878		1.7781	2.5071	2.5352	3.0975
H5	1.0995	2.1817	2.6878	1.7781		2.5071	3.0975	2.5352
H6	2.1712	1.0995	4.0787	2.5071	2.5071		1.7813	1.7813
H7	2.1913	1.0974	3.2711	2.5352	3.0975	1.7813		1.7813
H8	2.1913	1.0974	3.2711	3.0975	2.5352	1.7813	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.384	C1	C2	H7	111.087
C1	C2	H8	111.087	C2	C1	I3	113.325
C2	C1	H4	110.207	C2	C1	H5	110.207
I3	C1	H4	107.491	I3	C1	H5	107.491
H4	C1	H5	107.925	H6	C2	H7	108.353
H6	C2	H8	108.353	H7	C2	H8	108.496

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

using model chemistry: mPW1PW91/STO-3G

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	-0.214
2	C	-0.229
3	I	-0.013
4	H	0.098
5	H	0.098
6	H	0.086
7	H	0.088
8	H	0.088

	x	y	z	Total
	0.441	-1.873	0.000	1.924
CHELPG
AIM
ESP

	x	y	z
x	1.915	-0.565	0.000
y	-0.565	4.723	0.000
z	0.000	0.000	1.732

<r²>	132.947
(<r²>)^1/2	11.530

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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