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	hartrees
Energy at 0K	-6968.635807
Energy at 298.15K
HF Energy	-6968.635807
Nuclear repulsion energy	210.174632

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'	3059	3031	18.28	65.64	0.26	0.41
2	A'	3044	3016	0.10	122.47	0.34	0.50
3	A'	2976	2949	14.42	199.67	0.13	0.23
4	A'	1518	1505	4.60	19.61	0.72	0.84
5	A'	1485	1471	5.27	15.78	0.75	0.86
6	A'	1417	1404	9.13	11.17	0.60	0.75
7	A'	1238	1227	76.94	10.66	0.50	0.67
8	A'	1048	1039	1.18	9.24	0.73	0.85
9	A'	966	957	24.09	7.12	0.61	0.76
10	A'	494	489	8.20	26.89	0.37	0.54
11	A'	253	251	1.98	4.94	0.51	0.67
12	A"	3121	3093	7.85	32.48	0.75	0.86
13	A"	3076	3048	6.23	77.84	0.75	0.86
14	A"	1505	1491	11.86	24.48	0.75	0.86
15	A"	1262	1251	0.90	6.22	0.75	0.86
16	A"	1001	992	0.14	11.19	0.75	0.86
17	A"	751	744	10.54	2.15	0.75	0.86
18	A"	257	254	0.01	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.620	-1.486	0.000
C2	-0.590	-2.423	0.000
I3	0.000	0.654	0.000
H4	1.240	-1.600	0.900
H5	1.240	-1.600	-0.900
H6	-0.232	-3.471	0.000
H7	-1.214	-2.267	0.895
H8	-1.214	-2.267	-0.895

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5300	2.2275	1.0992	1.0992	2.1601	2.1847	2.1847
C2	1.5300		3.1324	2.1990	2.1990	1.1074	1.1023	1.1023
I3	2.2275	3.1324		2.7255	2.7255	4.1310	3.2870	3.2870
H4	1.0992	2.1990	2.7255		1.8004	2.5451	2.5427	3.1127
H5	1.0992	2.1990	2.7255	1.8004		2.5451	3.1127	2.5427
H6	2.1601	1.1074	4.1310	2.5451	2.5451		1.7928	1.7928
H7	2.1847	1.1023	3.2870	2.5427	3.1127	1.7928		1.7906
H8	2.1847	1.1023	3.2870	3.1127	2.5427	1.7928	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.922	C1	C2	H7	111.157
C1	C2	H8	111.157	C2	C1	I3	111.601
C2	C1	H4	112.487	C2	C1	H5	112.487
I3	C1	H4	104.889	I3	C1	H5	104.889
H4	C1	H5	109.962	H6	C2	H7	108.449
H6	C2	H8	108.449	H7	C2	H8	108.630

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

using model chemistry: PBEPBEultrafine/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	-0.668
2	C	-0.601
3	I	0.072
4	H	0.260
5	H	0.260
6	H	0.221
7	H	0.228
8	H	0.228

	x	y	z	Total
	0.398	-2.097	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	4.343	-0.530	0.000
y	-0.530	8.970	0.000
z	0.000	0.000	3.991

<r²>	137.845
(<r²>)^1/2	11.741

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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