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	hartrees
Energy at 0K	-374.620241
Energy at 298.15K
HF Energy	-374.620241
Nuclear repulsion energy	121.783694

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'	3041	3041	7.64	99.55	0.44	0.61
2	A'	3025	3025	0.86	123.35	0.22	0.36
3	A'	2960	2960	13.60	276.28	0.09	0.17
4	A'	1420	1420	3.45	7.97	0.75	0.86
5	A'	1406	1406	2.74	5.03	0.75	0.86
6	A'	1339	1339	12.44	5.24	0.61	0.76
7	A'	1175	1175	55.25	13.09	0.36	0.53
8	A'	1075	1075	0.95	4.04	0.72	0.84
9	A'	944	944	16.26	4.85	0.48	0.65
10	A'	524	524	4.65	23.65	0.21	0.35
11	A'	252	252	1.28	3.28	0.31	0.47
12	A"	3095	3095	0.94	30.53	0.75	0.86
13	A"	3057	3057	3.75	77.62	0.75	0.86
14	A"	1403	1403	15.43	8.67	0.75	0.86
15	A"	1204	1204	0.41	0.54	0.75	0.86
16	A"	950	950	0.00	3.25	0.75	0.86
17	A"	723	723	6.33	0.06	0.75	0.86
18	A"	256	256	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.604	-1.426	0.000
C2	-0.574	-2.342	0.000
I3	0.000	0.631	0.000
H4	1.230	-1.530	0.893
H5	1.230	-1.530	-0.893
H6	-0.231	-3.390	0.000
H7	-1.203	-2.191	0.888
H8	-1.203	-2.191	-0.888

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.4920	2.1437	1.0955	1.0955	2.1343	2.1534	2.1534
C2	1.4920		3.0281	2.1704	2.1704	1.1024	1.0984	1.0984
I3	2.1437	3.0281		2.6421	2.6421	4.0278	3.1939	3.1939
H4	1.0955	2.1704	2.6421		1.7851	2.5283	2.5213	3.0865
H5	1.0955	2.1704	2.6421	1.7851		2.5283	3.0865	2.5213
H6	2.1343	1.1024	4.0278	2.5283	2.5283		1.7801	1.7801
H7	2.1534	1.0984	3.1939	2.5213	3.0865	1.7801		1.7754
H8	2.1534	1.0984	3.1939	3.0865	2.5213	1.7801	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.790	C1	C2	H7	111.568
C1	C2	H8	111.568	C2	C1	I3	111.538
C2	C1	H4	113.140	C2	C1	H5	113.140
I3	C1	H4	104.615	I3	C1	H5	104.615
H4	C1	H5	109.122	H6	C2	H7	107.969
H6	C2	H8	107.969	H7	C2	H8	107.837

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

using model chemistry: LSDA/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	-0.278
2	C	-0.345
3	I	-0.073
4	H	0.151
5	H	0.151
6	H	0.125
7	H	0.134
8	H	0.134

	x	y	z	Total
	0.368	-1.934	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	7.258	-0.054	0.000
y	-0.054	10.955	0.000
z	0.000	0.000	6.855

<r²>	119.026
(<r²>)^1/2	10.910

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

using model chemistry: LSDA/cc-pVTZ-PP

States and conformations

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