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	hartrees
Energy at 0K	-6970.159527
Energy at 298.15K
HF Energy	-6970.159527
Nuclear repulsion energy	213.794870

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	3016	13.46	71.03	0.42	0.59
2	A'	3137	3001	0.48	101.10	0.28	0.43
3	A'	3072	2939	15.82	169.74	0.12	0.22
4	A'	1563	1496	4.26	17.74	0.71	0.83
5	A'	1529	1463	5.07	12.76	0.75	0.86
6	A'	1467	1404	11.33	7.83	0.61	0.76
7	A'	1285	1229	65.70	8.80	0.31	0.47
8	A'	1081	1034	3.18	4.81	0.63	0.77
9	A'	993	950	14.68	5.01	0.70	0.82
10	A'	537	514	6.16	28.65	0.27	0.42
11	A'	255	244	1.20	2.98	0.37	0.54
12	A"	3211	3072	3.29	30.58	0.75	0.86
13	A"	3170	3033	5.62	68.51	0.75	0.86
14	A"	1553	1485	14.43	24.59	0.75	0.86
15	A"	1301	1244	0.57	5.12	0.75	0.86
16	A"	1036	991	0.01	5.73	0.75	0.86
17	A"	771	738	9.17	0.62	0.75	0.86
18	A"	261	250	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.619	-1.449	0.000
C2	-0.588	-2.380	0.000
I3	0.000	0.641	0.000
H4	1.233	-1.570	0.891
H5	1.233	-1.570	-0.891
H6	-0.244	-3.420	0.000
H7	-1.204	-2.219	0.886
H8	-1.204	-2.219	-0.886

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5233	2.1801	1.0885	1.0885	2.1509	2.1676	2.1676
C2	1.5233		3.0775	2.1821	2.1821	1.0955	1.0911	1.0911
I3	2.1801	3.0775		2.6838	2.6838	4.0683	3.2268	3.2268
H4	1.0885	2.1821	2.6838		1.7811	2.5286	2.5215	3.0843
H5	1.0885	2.1821	2.6838	1.7811		2.5286	3.0843	2.5215
H6	2.1509	1.0955	4.0683	2.5286	2.5286		1.7747	1.7747
H7	2.1676	1.0911	3.2268	2.5215	3.0843	1.7747		1.7713
H8	2.1676	1.0911	3.2268	3.0843	2.5215	1.7747	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.350	C1	C2	H7	110.931
C1	C2	H8	110.931	C2	C1	I3	111.160
C2	C1	H4	112.263	C2	C1	H5	112.263
I3	C1	H4	105.458	I3	C1	H5	105.458
H4	C1	H5	109.810	H6	C2	H7	108.518
H6	C2	H8	108.518	H7	C2	H8	108.527

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

using model chemistry: B1B95/3-21G

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	-0.579
2	C	-0.622
3	I	-0.005
4	H	0.259
5	H	0.259
6	H	0.221
7	H	0.233
8	H	0.233

	x	y	z	Total
	0.365	-1.951	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	5.779	-0.292	0.000
y	-0.292	9.301	0.000
z	0.000	0.000	5.549

<r²>	133.793
(<r²>)^1/2	11.567

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

using model chemistry: B1B95/3-21G

States and conformations

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