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	hartrees
Energy at 0K	-38.717237
Energy at 298.15K	-38.727596
Nuclear repulsion energy	98.454798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2994	73.26
2	A₁	3009	2932	63.24
3	A₁	2990	2914	13.98
4	A₁	1527	1488	7.52
5	A₁	1506	1468	0.00
6	A₁	1436	1400	5.81
7	A₁	1324	1290	15.97
8	A₁	1102	1074	0.12
9	A₁	1000	975	4.37
10	A₁	647	630	0.16
11	A₁	307	299	0.94
12	A₁	127	124	0.39
13	A₂	3097	3018	0.00
14	A₂	3067	2989	0.00
15	A₂	1515	1476	0.00
16	A₂	1264	1232	0.00
17	A₂	1036	1009	0.00
18	A₂	791	771	0.00
19	A₂	239	233	0.00
20	A₂	62	61	0.00
21	B₁	3096	3017	128.94
22	B₁	3066	2988	7.65
23	B₁	1515	1476	22.09
24	B₁	1269	1237	0.02
25	B₁	1055	1028	0.11
26	B₁	807	786	12.21
27	B₁	240	233	0.19
28	B₁	43	42	0.73
29	B₂	3073	2995	17.10
30	B₂	3008	2931	7.64
31	B₂	2989	2913	80.54
32	B₂	1526	1487	1.40
33	B₂	1498	1460	7.33
34	B₂	1436	1399	8.50
35	B₂	1281	1248	63.21
36	B₂	1058	1031	4.63
37	B₂	996	970	11.34
38	B₂	640	624	7.00
39	B₂	324	316	1.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.708
C2	0.000	1.458	-0.527
C3	0.000	-1.458	-0.527
C4	0.000	2.793	0.247
C5	0.000	-2.793	0.247
H6	0.893	1.367	-1.157
H7	-0.893	1.367	-1.157
H8	0.893	-1.367	-1.157
H9	-0.893	-1.367	-1.157
H10	0.000	3.637	-0.457
H11	0.000	-3.637	-0.457
H12	-0.889	2.881	0.884
H13	0.889	2.881	0.884
H14	0.889	-2.881	0.884
H15	-0.889	-2.881	0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9106	1.9106	2.8305	2.8305	2.4789	2.4789	2.4789	2.4789	3.8189	3.8189	3.0199	3.0199	3.0199	3.0199
C2	1.9106		2.9165	1.5426	4.3209	1.0971	1.0971	3.0294	3.0294	2.1798	5.0957	2.1917	2.1917	4.6484	4.6484
C3	1.9106	2.9165		4.3209	1.5426	3.0294	3.0294	1.0971	1.0971	5.0957	2.1798	4.6484	4.6484	2.1917	2.1917
C4	2.8305	1.5426	4.3209		5.5856	2.1916	2.1916	4.4803	4.4803	1.0993	6.4682	1.0970	1.0970	5.7780	5.7780
C5	2.8305	4.3209	1.5426	5.5856		4.4803	4.4803	2.1916	2.1916	6.4682	1.0993	5.7780	5.7780	1.0970	1.0970
H6	2.4789	1.0971	3.0294	2.1916	4.4803		1.7861	2.7339	3.2656	2.5379	5.1310	3.1039	2.5416	4.7128	5.0384
H7	2.4789	1.0971	3.0294	2.1916	4.4803	1.7861		3.2656	2.7339	2.5379	5.1310	2.5416	3.1039	5.0384	4.7128
H8	2.4789	3.0294	1.0971	4.4803	2.1916	2.7339	3.2656		1.7861	5.1310	2.5379	5.0384	4.7128	2.5416	3.1039
H9	2.4789	3.0294	1.0971	4.4803	2.1916	3.2656	2.7339	1.7861		5.1310	2.5379	4.7128	5.0384	3.1039	2.5416
H10	3.8189	2.1798	5.0957	1.0993	6.4682	2.5379	2.5379	5.1310	5.1310		7.2739	1.7778	1.7778	6.7134	6.7134
H11	3.8189	5.0957	2.1798	6.4682	1.0993	5.1310	5.1310	2.5379	2.5379	7.2739		6.7134	6.7134	1.7778	1.7778
H12	3.0199	2.1917	4.6484	1.0970	5.7780	3.1039	2.5416	5.0384	4.7128	1.7778	6.7134		1.7774	6.0295	5.7615
H13	3.0199	2.1917	4.6484	1.0970	5.7780	2.5416	3.1039	4.7128	5.0384	1.7778	6.7134	1.7774		5.7615	6.0295
H14	3.0199	4.6484	2.1917	5.7780	1.0970	4.7128	5.0384	2.5416	3.1039	6.7134	1.7778	6.0295	5.7615		1.7774
H15	3.0199	4.6484	2.1917	5.7780	1.0970	5.0384	4.7128	3.1039	2.5416	6.7134	1.7778	5.7615	6.0295	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.647	S1	C2	H6	107.934
S1	C2	H7	107.934	S1	C3	C5	109.647
S1	C3	H8	107.934	S1	C3	H9	107.934
C2	S1	C3	99.501	C2	C4	H10	110.066
C2	C4	H12	111.141	C2	C4	H13	111.141
C3	C5	H11	110.066	C3	C5	H14	111.141
C3	C5	H15	111.141	C4	C2	H6	111.123
C4	C2	H7	111.123	C5	C3	H8	111.123
C5	C3	H9	111.123	H6	C2	H7	108.972
H8	C3	H9	108.972	H10	C4	H12	108.082
H10	C4	H13	108.082	H11	C5	H14	108.082
H11	C5	H15	108.082	H12	C4	H13	108.217
H14	C5	H15	108.217

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)

using model chemistry: B3LYP/CEP-121G

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	S	0.234
2	C	-0.473
3	C	-0.473
4	C	-0.459
5	C	-0.459
6	H	0.170
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.150
11	H	0.150
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162

<r²>	192.213
(<r²>)^1/2	13.864

All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)