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	hartrees
Energy at 0K	-6996.497628
Energy at 298.15K
HF Energy	-6995.475852
Nuclear repulsion energy	214.324869

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'	3171	3003	14.20	95.37	0.66	0.79
2	A'	3141	2975	6.42	99.18	0.15	0.26
3	A'	3083	2920	19.39	164.17	0.07	0.13
4	A'	1538	1457	3.47	9.20	0.75	0.86
5	A'	1516	1436	2.55	9.90	0.67	0.80
6	A'	1451	1375	8.05	2.86	0.75	0.86
7	A'	1296	1228	71.89	8.49	0.44	0.61
8	A'	1100	1042	0.48	4.43	0.56	0.72
9	A'	1000	947	10.84	5.10	0.71	0.83
10	A'	530	502	4.71	25.77	0.28	0.44
11	A'	269	255	0.86	2.82	0.41	0.58
12	A"	3215	3045	6.77	23.38	0.75	0.86
13	A"	3188	3020	5.81	83.38	0.75	0.86
14	A"	1529	1448	13.19	11.45	0.75	0.86
15	A"	1294	1226	0.68	2.27	0.75	0.86
16	A"	1039	984	0.64	4.68	0.75	0.86
17	A"	767	726	6.70	0.25	0.75	0.86
18	A"	280	266	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.609	-1.440	0.000
C2	-0.581	-2.382	0.000
I3	0.000	0.640	0.000
H4	1.229	-1.562	0.887
H5	1.229	-1.562	-0.887
H6	-0.222	-3.416	0.000
H7	-1.203	-2.235	0.884
H8	-1.203	-2.235	-0.884

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5176	2.1676	1.0889	1.0889	2.1438	2.1673	2.1673
C2	1.5176		3.0777	2.1760	2.1760	1.0944	1.0907	1.0907
I3	2.1676	3.0777		2.6731	2.6731	4.0625	3.2401	3.2401
H4	1.0889	2.1760	2.6731		1.7738	2.5162	2.5237	3.0828
H5	1.0889	2.1760	2.6731	1.7738		2.5162	3.0828	2.5237
H6	2.1438	1.0944	4.0625	2.5162	2.5162		1.7711	1.7711
H7	2.1673	1.0907	3.2401	2.5237	3.0828	1.7711		1.7672
H8	2.1673	1.0907	3.2401	3.0828	2.5237	1.7711	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.247	C1	C2	H7	111.338
C1	C2	H8	111.338	C2	C1	I3	112.058
C2	C1	H4	112.146	C2	C1	H5	112.146
I3	C1	H4	105.495	I3	C1	H5	105.495
H4	C1	H5	109.075	H6	C2	H7	108.303
H6	C2	H8	108.303	H7	C2	H8	108.215

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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