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	hartrees
Energy at 0K	-6968.486969
Energy at 298.15K
HF Energy	-6968.414221
Nuclear repulsion energy	210.602788

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'	3153	3153	20.30	65.21	0.11	0.20
2	A'	3138	3138	0.72	113.40	0.49	0.66
3	A'	3074	3074	15.69	158.13	0.11	0.20
4	A'	1586	1586	3.48	18.79	0.72	0.84
5	A'	1554	1554	5.57	17.24	0.75	0.86
6	A'	1488	1488	5.96	7.83	0.62	0.77
7	A'	1304	1304	87.17	11.28	0.45	0.62
8	A'	1086	1086	2.61	7.59	0.68	0.81
9	A'	984	984	14.16	6.81	0.74	0.85
10	A'	507	507	8.73	31.72	0.38	0.55
11	A'	261	261	1.42	5.14	0.49	0.66
12	A"	3215	3215	7.37	40.17	0.75	0.86
13	A"	3165	3165	8.56	69.06	0.75	0.86
14	A"	1576	1576	9.59	25.05	0.75	0.86
15	A"	1321	1321	0.57	7.24	0.75	0.86
16	A"	1048	1048	0.02	10.40	0.75	0.86
17	A"	779	779	8.60	2.14	0.75	0.86
18	A"	259	259	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.617	-1.480	0.000
C2	-0.588	-2.426	0.000
I3	0.000	0.654	0.000
H4	1.231	-1.599	0.890
H5	1.231	-1.599	-0.890
H6	-0.229	-3.461	0.000
H7	-1.206	-2.272	0.886
H8	-1.206	-2.272	-0.886

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5314	2.2216	1.0878	1.0878	2.1541	2.1768	2.1768
C2	1.5314		3.1347	2.1875	2.1875	1.0959	1.0917	1.0917
I3	2.2216	3.1347		2.7169	2.7169	4.1212	3.2867	3.2867
H4	1.0878	2.1875	2.7169		1.7801	2.5288	2.5291	3.0906
H5	1.0878	2.1875	2.7169	1.7801		2.5288	3.0906	2.5291
H6	2.1541	1.0959	4.1212	2.5288	2.5288		1.7758	1.7758
H7	2.1768	1.0917	3.2867	2.5291	3.0906	1.7758		1.7727
H8	2.1768	1.0917	3.2867	3.0906	2.5291	1.7758	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.020	C1	C2	H7	111.059
C1	C2	H8	111.059	C2	C1	I3	111.972
C2	C1	H4	112.156	C2	C1	H5	112.156
I3	C1	H4	105.147	I3	C1	H5	105.147
H4	C1	H5	109.815	H6	C2	H7	108.532
H6	C2	H8	108.532	H7	C2	H8	108.571

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

using model chemistry: B2PLYP/3-21G

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	-0.634
2	C	-0.555
3	I	0.078
4	H	0.243
5	H	0.243
6	H	0.204
7	H	0.211
8	H	0.211

	x	y	z	Total
	0.399	-2.017	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	4.182	-0.652	0.000
y	-0.652	8.773	-0.001
z	0.000	-0.001	3.867

<r²>	137.920
(<r²>)^1/2	11.744

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

using model chemistry: B2PLYP/3-21G

States and conformations

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