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	hartrees
Energy at 0K	-6999.493053
Energy at 298.15K
HF Energy	-6999.493053
Nuclear repulsion energy	214.702487

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'	3140	3010	26.13	81.23	0.26	0.41
2	A'	3126	2997	0.04	124.74	0.38	0.55
3	A'	3059	2932	26.36	207.82	0.11	0.20
4	A'	1517	1454	2.94	10.01	0.75	0.86
5	A'	1496	1434	2.11	8.62	0.69	0.81
6	A'	1425	1366	6.86	4.55	0.73	0.84
7	A'	1261	1209	81.98	11.28	0.43	0.60
8	A'	1088	1043	0.13	4.44	0.65	0.79
9	A'	985	944	15.06	5.30	0.65	0.79
10	A'	516	494	8.02	29.35	0.28	0.43
11	A'	256	246	1.33	3.13	0.41	0.58
12	A"	3199	3067	8.03	35.84	0.75	0.86
13	A"	3157	3026	10.33	79.40	0.75	0.86
14	A"	1505	1442	12.99	11.83	0.75	0.86
15	A"	1273	1220	0.60	1.98	0.75	0.86
16	A"	1015	973	0.35	4.56	0.75	0.86
17	A"	753	721	6.74	0.25	0.75	0.86
18	A"	267	256	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.605	-1.441	0.000
C2	-0.577	-2.378	0.000
I3	0.000	0.640	0.000
H4	1.226	-1.551	0.884
H5	1.226	-1.551	-0.884
H6	-0.220	-3.411	0.000
H7	-1.200	-2.237	0.882
H8	-1.200	-2.237	-0.882

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5080	2.1668	1.0856	1.0856	2.1357	2.1609	2.1609
C2	1.5080		3.0718	2.1709	2.1709	1.0933	1.0888	1.0888
I3	2.1668	3.0718		2.6616	2.6616	4.0565	3.2389	3.2389
H4	1.0856	2.1709	2.6616		1.7680	2.5156	2.5208	3.0775
H5	1.0856	2.1709	2.6616	1.7680		2.5156	3.0775	2.5208
H6	2.1357	1.0933	4.0565	2.5156	2.5156		1.7655	1.7655
H7	2.1609	1.0888	3.2389	2.5208	3.0775	1.7655		1.7630
H8	2.1609	1.0888	3.2389	3.0775	2.5208	1.7655	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.334	C1	C2	H7	111.618
C1	C2	H8	111.618	C2	C1	I3	112.174
C2	C1	H4	112.628	C2	C1	H5	112.628
I3	C1	H4	104.911	I3	C1	H5	104.911
H4	C1	H5	109.027	H6	C2	H7	108.011
H6	C2	H8	108.011	H7	C2	H8	108.116

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

using model chemistry: B1B95/6-311G*

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	-0.618
2	C	-0.634
3	I	-0.010
4	H	0.274
5	H	0.274
6	H	0.228
7	H	0.243
8	H	0.243

	x	y	z	Total
	0.434	-2.122	0.000	2.166
CHELPG
AIM
ESP

	x	y	z
x	5.988	-0.259	0.000
y	-0.259	10.050	0.000
z	0.000	0.000	5.588

<r²>	133.417
(<r²>)^1/2	11.551

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

using model chemistry: B1B95/6-311G*

States and conformations

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