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	hartrees
Energy at 0K	-6973.270608
Energy at 298.15K
HF Energy	-6973.270608
Nuclear repulsion energy	209.441229

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'	3076	3024	24.90	66.52	0.11	0.19
2	A'	3060	3008	0.88	121.83	0.43	0.60
3	A'	2988	2937	19.87	209.42	0.15	0.26
4	A'	1537	1511	3.75	19.32	0.71	0.83
5	A'	1504	1479	3.83	15.57	0.75	0.86
6	A'	1437	1412	6.81	10.74	0.59	0.74
7	A'	1248	1227	87.04	11.19	0.49	0.66
8	A'	1053	1035	1.82	8.93	0.72	0.84
9	A'	957	941	22.07	7.32	0.67	0.80
10	A'	479	470	10.12	28.70	0.37	0.54
11	A'	255	250	2.30	5.70	0.49	0.65
12	A"	3143	3090	12.23	37.20	0.75	0.86
13	A"	3091	3039	9.31	76.15	0.75	0.86
14	A"	1524	1498	10.10	24.51	0.75	0.86
15	A"	1275	1253	0.90	5.90	0.75	0.86
16	A"	1008	991	0.06	11.13	0.75	0.86
17	A"	760	747	9.54	2.26	0.75	0.86
18	A"	258	254	0.01	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.623	-1.499	0.000
C2	-0.592	-2.430	0.000
I3	0.000	0.657	0.000
H4	1.238	-1.608	0.898
H5	1.238	-1.608	-0.898
H6	-0.239	-3.475	0.000
H7	-1.211	-2.270	0.893
H8	-1.211	-2.270	-0.893

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5308	2.2435	1.0943	1.0943	2.1567	2.1807	2.1807
C2	1.5308		3.1427	2.1983	2.1983	1.1036	1.0979	1.0979
I3	2.2435	3.1427		2.7327	2.7327	4.1390	3.2905	3.2905
H4	1.0943	2.1983	2.7327		1.7968	2.5452	2.5372	3.1056
H5	1.0943	2.1983	2.7327	1.7968		2.5452	3.1056	2.5372
H6	2.1567	1.1036	4.1390	2.5452	2.5452		1.7874	1.7874
H7	2.1807	1.0979	3.2905	2.5372	3.1056	1.7874		1.7850
H8	2.1807	1.0979	3.2905	3.1056	2.5372	1.7874	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.820	C1	C2	H7	111.036
C1	C2	H8	111.036	C2	C1	I3	111.342
C2	C1	H4	112.676	C2	C1	H5	112.676
I3	C1	H4	104.594	I3	C1	H5	104.594
H4	C1	H5	110.367	H6	C2	H7	108.562
H6	C2	H8	108.562	H7	C2	H8	108.760

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

using model chemistry: B97D3/3-21G

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	-0.628
2	C	-0.584
3	I	0.052
4	H	0.251
5	H	0.251
6	H	0.213
7	H	0.222
8	H	0.222

	x	y	z	Total
	0.401	-2.153	0.000	2.190
CHELPG
AIM
ESP

	x	y	z
x	4.313	-0.557	0.000
y	-0.557	9.077	0.000
z	0.000	0.000	3.957

<r²>	138.404
(<r²>)^1/2	11.765

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

using model chemistry: B97D3/3-21G

States and conformations

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