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	hartrees
Energy at 0K	-6998.136638
Energy at 298.15K
HF Energy	-6997.826329
Nuclear repulsion energy	212.938434

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'	3137	3137	26.99	75.58	0.23	0.38
2	A'	3124	3124	0.02	123.89	0.40	0.57
3	A'	3058	3058	25.86	198.82	0.11	0.20
4	A'	1533	1533	2.85	9.62	0.75	0.86
5	A'	1512	1512	2.03	9.63	0.67	0.80
6	A'	1445	1445	5.99	3.61	0.74	0.85
7	A'	1276	1276	87.88	11.77	0.41	0.59
8	A'	1086	1086	0.30	4.51	0.61	0.75
9	A'	987	987	13.52	5.40	0.69	0.82
10	A'	502	502	8.65	30.04	0.28	0.44
11	A'	261	261	1.34	3.76	0.40	0.57
12	A"	3197	3197	8.32	37.22	0.75	0.86
13	A"	3155	3155	10.88	76.43	0.75	0.86
14	A"	1522	1522	12.12	11.91	0.75	0.86
15	A"	1286	1286	0.55	2.03	0.75	0.86
16	A"	1024	1024	0.53	4.64	0.75	0.86
17	A"	762	762	6.24	0.27	0.75	0.86
18	A"	269	269	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.608	-1.457	0.000
C2	-0.580	-2.400	0.000
I3	0.000	0.646	0.000
H4	1.227	-1.567	0.886
H5	1.227	-1.567	-0.886
H6	-0.218	-3.433	0.000
H7	-1.203	-2.260	0.883
H8	-1.203	-2.260	-0.883

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5165	2.1893	1.0865	1.0865	2.1417	2.1686	2.1686
C2	1.5165		3.1007	2.1782	2.1782	1.0944	1.0898	1.0898
I3	2.1893	3.1007		2.6811	2.6811	4.0848	3.2662	3.2662
H4	1.0865	2.1782	2.6811		1.7719	2.5214	2.5271	3.0846
H5	1.0865	2.1782	2.6811	1.7719		2.5214	3.0846	2.5271
H6	2.1417	1.0944	4.0848	2.5214	2.5214		1.7681	1.7681
H7	2.1686	1.0898	3.2662	2.5271	3.0846	1.7681		1.7657
H8	2.1686	1.0898	3.2662	3.0846	2.5271	1.7681	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.159	C1	C2	H7	111.576
C1	C2	H8	111.576	C2	C1	I3	112.316
C2	C1	H4	112.561	C2	C1	H5	112.561
I3	C1	H4	104.795	I3	C1	H5	104.795
H4	C1	H5	109.253	H6	C2	H7	108.097
H6	C2	H8	108.097	H7	C2	H8	108.214

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-311G*

States and conformations

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