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	hartrees
Energy at 0K	-90.599757
Energy at 298.15K
HF Energy	-90.599757
Nuclear repulsion energy	59.568140

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'	3132	3010	43.48	78.79	0.30	0.46
2	A'	3118	2997	0.93	144.59	0.22	0.36
3	A'	3036	2919	28.01	216.29	0.09	0.16
4	A'	1523	1464	7.43	14.46	0.71	0.83
5	A'	1496	1438	3.85	14.64	0.69	0.82
6	A'	1442	1386	11.82	4.65	0.57	0.72
7	A'	1271	1222	76.14	13.82	0.51	0.67
8	A'	1078	1036	0.79	11.88	0.60	0.75
9	A'	995	956	26.85	6.20	0.70	0.82
10	A'	477	459	12.67	32.82	0.32	0.48
11	A'	254	244	2.49	7.01	0.56	0.72
12	A"	3206	3082	20.98	38.15	0.75	0.86
13	A"	3156	3033	16.31	71.49	0.75	0.86
14	A"	1507	1449	14.82	16.86	0.75	0.86
15	A"	1269	1219	2.78	7.70	0.75	0.86
16	A"	1016	976	0.08	6.90	0.75	0.86
17	A"	769	739	14.32	4.38	0.75	0.86
18	A"	253	243	0.08	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.617	-1.479	0.000
C2	-0.587	-2.425	0.000
I3	0.000	0.653	0.000
H4	1.235	-1.582	0.894
H5	1.235	-1.582	-0.894
H6	-0.229	-3.465	0.000
H7	-1.211	-2.279	0.888
H8	-1.211	-2.279	-0.888

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5304	2.2197	1.0918	1.0918	2.1587	2.1843	2.1843
C2	1.5304		3.1331	2.1968	2.1968	1.1007	1.0953	1.0953
I3	2.2197	3.1331		2.7055	2.7055	4.1248	3.2947	3.2947
H4	1.0918	2.1968	2.7055		1.7888	2.5471	2.5433	3.1056
H5	1.0918	2.1968	2.7055	1.7888		2.5471	3.1056	2.5433
H6	2.1587	1.1007	4.1248	2.5471	2.5471		1.7779	1.7779
H7	2.1843	1.0953	3.2947	2.5433	3.1056	1.7779		1.7757
H8	2.1843	1.0953	3.2947	3.1056	2.5433	1.7779	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.171	C1	C2	H7	111.510
C1	C2	H8	111.510	C2	C1	I3	112.016
C2	C1	H4	112.742	C2	C1	H5	112.742
I3	C1	H4	104.345	I3	C1	H5	104.345
H4	C1	H5	110.015	H6	C2	H7	108.115
H6	C2	H8	108.115	H7	C2	H8	108.303

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

using model chemistry: B3LYP/LANL2DZ

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	-0.640
2	C	-0.556
3	I	0.020
4	H	0.262
5	H	0.262
6	H	0.207
7	H	0.223
8	H	0.223

	x	y	z	Total
	0.390	-2.201	0.000	2.235
CHELPG
AIM
ESP

	x	y	z
x	3.910	-0.941	0.000
y	-0.941	9.590	0.000
z	0.000	0.000	3.352

<r²>	112.764
(<r²>)^1/2	10.619

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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