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	hartrees
Energy at 0K	-6998.775379
Energy at 298.15K
HF Energy	-6998.775379
Nuclear repulsion energy	211.958264

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'	3110	3005	23.54	80.75	0.07	0.13
2	A'	3091	2986	4.45	118.59	0.55	0.71
3	A'	3025	2923	27.95	230.03	0.14	0.25
4	A'	1517	1466	2.85	10.02	0.75	0.85
5	A'	1497	1446	1.94	9.21	0.69	0.81
6	A'	1429	1380	5.70	4.61	0.72	0.83
7	A'	1256	1214	92.07	14.00	0.40	0.58
8	A'	1072	1036	0.19	4.71	0.66	0.80
9	A'	974	941	16.85	5.80	0.65	0.79
10	A'	485	469	10.28	31.46	0.28	0.44
11	A'	255	247	1.71	4.37	0.39	0.56
12	A"	3169	3063	8.86	40.87	0.75	0.86
13	A"	3119	3014	12.74	76.62	0.75	0.86
14	A"	1504	1453	12.11	12.17	0.75	0.86
15	A"	1272	1229	0.56	1.86	0.75	0.86
16	A"	1009	975	0.39	4.65	0.75	0.86
17	A"	755	730	6.51	0.29	0.75	0.86
18	A"	261	252	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.607	-1.468	0.000
C2	-0.579	-2.413	0.000
I3	0.000	0.650	0.000
H4	1.228	-1.571	0.887
H5	1.228	-1.571	-0.887
H6	-0.214	-3.447	0.000
H7	-1.205	-2.278	0.884
H8	-1.205	-2.278	-0.884

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5163	2.2029	1.0873	1.0873	2.1426	2.1722	2.1722
C2	1.5163		3.1170	2.1814	2.1814	1.0964	1.0913	1.0913
I3	2.2029	3.1170		2.6880	2.6880	4.1023	3.2868	3.2868
H4	1.0873	2.1814	2.6880		1.7733	2.5266	2.5328	3.0902
H5	1.0873	2.1814	2.6880	1.7733		2.5266	3.0902	2.5328
H6	2.1426	1.0964	4.1023	2.5266	2.5266		1.7689	1.7689
H7	2.1722	1.0913	3.2868	2.5328	3.0902	1.7689		1.7677
H8	2.1722	1.0913	3.2868	3.0902	2.5328	1.7689	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.125	C1	C2	H7	111.787
C1	C2	H8	111.787	C2	C1	I3	112.568
C2	C1	H4	112.787	C2	C1	H5	112.787
I3	C1	H4	104.391	I3	C1	H5	104.391
H4	C1	H5	109.268	H6	C2	H7	107.910
H6	C2	H8	107.910	H7	C2	H8	108.174

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.574
2	C	-0.596
3	I	-0.022
4	H	0.259
5	H	0.259
6	H	0.216
7	H	0.229
8	H	0.229

	x	y	z	Total
	0.437	-2.181	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	6.022	-0.281	0.000
y	-0.281	10.354	0.000
z	0.000	0.000	5.623

<r²>	136.640
(<r²>)^1/2	11.689

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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