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	hartrees
Energy at 0K	-554.880484
Energy at 298.15K	-554.891332
HF Energy	-554.880484
Nuclear repulsion energy	233.291139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	2937	72.21
2	A₁	3191	2899	49.76
3	A₁	3171	2881	9.26
4	A₁	1625	1476	3.08
5	A₁	1618	1470	0.83
6	A₁	1542	1401	0.92
7	A₁	1445	1313	13.32
8	A₁	1188	1079	0.22
9	A₁	1056	959	3.38
10	A₁	754	685	0.80
11	A₁	351	319	0.66
12	A₁	151	137	0.18
13	A₂	3250	2953	0.00
14	A₂	3225	2930	0.00
15	A₂	1613	1465	0.00
16	A₂	1372	1246	0.00
17	A₂	1125	1022	0.00
18	A₂	840	764	0.00
19	A₂	260	236	0.00
20	A₂	87	79	0.00
21	B₁	3249	2952	111.02
22	B₁	3224	2930	1.76
23	B₁	1613	1465	15.68
24	B₁	1378	1252	0.04
25	B₁	1147	1042	0.07
26	B₁	859	780	3.93
27	B₁	256	233	0.43
28	B₁	65	59	1.08
29	B₂	3232	2937	20.68
30	B₂	3188	2897	6.87
31	B₂	3171	2881	66.14
32	B₂	1622	1474	0.07
33	B₂	1612	1464	7.95
34	B₂	1539	1398	1.81
35	B₂	1409	1281	60.52
36	B₂	1133	1030	2.40
37	B₂	1052	956	2.27
38	B₂	750	682	3.84
39	B₂	363	330	1.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.551
C2	0.000	1.401	-0.618
C3	0.000	-1.401	-0.618
C4	0.000	2.723	0.137
C5	0.000	-2.723	0.137
H6	0.877	1.327	-1.248
H7	-0.877	1.327	-1.248
H8	0.877	-1.327	-1.248
H9	-0.877	-1.327	-1.248
H10	0.000	3.551	-0.564
H11	0.000	-3.551	-0.564
H12	-0.878	2.814	0.766
H13	0.878	2.814	0.766
H14	0.878	-2.814	0.766
H15	-0.878	-2.814	0.766

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8246	1.8246	2.7546	2.7546	2.4022	2.4022	2.4022	2.4022	3.7219	3.7219	2.9557	2.9557	2.9557	2.9557
C2	1.8246		2.8020	1.5227	4.1929	1.0829	1.0829	2.9346	2.9346	2.1506	4.9522	2.1640	2.1640	4.5225	4.5225
C3	1.8246	2.8020		4.1929	1.5227	2.9346	2.9346	1.0829	1.0829	4.9522	2.1506	4.5225	4.5225	2.1640	2.1640
C4	2.7546	1.5227	4.1929		5.4467	2.1537	2.1537	4.3703	4.3703	1.0847	6.3133	1.0837	1.0837	5.6418	5.6418
C5	2.7546	4.1929	1.5227	5.4467		4.3703	4.3703	2.1537	2.1537	6.3133	1.0847	5.6418	5.6418	1.0837	1.0837
H6	2.4022	1.0829	2.9346	2.1537	4.3703		1.7545	2.6550	3.1823	2.4863	5.0037	3.0577	2.5038	4.6056	4.9287
H7	2.4022	1.0829	2.9346	2.1537	4.3703	1.7545		3.1823	2.6550	2.4863	5.0037	2.5038	3.0577	4.9287	4.6056
H8	2.4022	2.9346	1.0829	4.3703	2.1537	2.6550	3.1823		1.7545	5.0037	2.4863	4.9287	4.6056	2.5038	3.0577
H9	2.4022	2.9346	1.0829	4.3703	2.1537	3.1823	2.6550	1.7545		5.0037	2.4863	4.6056	4.9287	3.0577	2.5038
H10	3.7219	2.1506	4.9522	1.0847	6.3133	2.4863	2.4863	5.0037	5.0037		7.1018	1.7558	1.7558	6.5615	6.5615
H11	3.7219	4.9522	2.1506	6.3133	1.0847	5.0037	5.0037	2.4863	2.4863	7.1018		6.5615	6.5615	1.7558	1.7558
H12	2.9557	2.1640	4.5225	1.0837	5.6418	3.0577	2.5038	4.9287	4.6056	1.7558	6.5615		1.7558	5.8957	5.6282
H13	2.9557	2.1640	4.5225	1.0837	5.6418	2.5038	3.0577	4.6056	4.9287	1.7558	6.5615	1.7558		5.6282	5.8957
H14	2.9557	4.5225	2.1640	5.6418	1.0837	4.6056	4.9287	2.5038	3.0577	6.5615	1.7558	5.8957	5.6282		1.7558
H15	2.9557	4.5225	2.1640	5.6418	1.0837	4.9287	4.6056	3.0577	2.5038	6.5615	1.7558	5.6282	5.8957	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.436	S1	C2	H6	108.724
S1	C2	H7	108.724	S1	C3	C5	110.436
S1	C3	H8	108.724	S1	C3	H9	108.724
C2	S1	C3	100.322	C2	C4	H10	109.998
C2	C4	H12	111.129	C2	C4	H13	111.129
C3	C5	H11	109.998	C3	C5	H14	111.129
C3	C5	H15	111.129	C4	C2	H6	110.348
C4	C2	H7	110.348	C5	C3	H8	110.348
C5	C3	H9	110.348	H6	C2	H7	108.201
H8	C3	H9	108.201	H10	C4	H12	108.134
H10	C4	H13	108.134	H11	C5	H14	108.134
H11	C5	H15	108.134	H12	C4	H13	108.210
H14	C5	H15	108.210

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

using model chemistry: HF/TZVP

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	-0.101
2	C	-0.136
3	C	-0.136
4	C	-0.243
5	C	-0.243
6	H	0.085
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.086
11	H	0.086
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087

<r²>	226.641
(<r²>)^1/2	15.055

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

using model chemistry: HF/TZVP

States and conformations

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