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	hartrees
Energy at 0K	-37.708528
Energy at 298.15K	-37.719329
Nuclear repulsion energy	100.313469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	2954	111.40
2	A₁	3244	2913	77.85
3	A₁	3221	2893	16.84
4	A₁	1632	1466	1.28
5	A₁	1624	1458	2.09
6	A₁	1549	1391	0.01
7	A₁	1448	1300	17.29
8	A₁	1189	1068	0.42
9	A₁	1062	954	3.03
10	A₁	765	687	0.61
11	A₁	349	314	0.72
12	A₁	149	133	0.26
13	A₂	3310	2972	0.00
14	A₂	3286	2951	0.00
15	A₂	1621	1456	0.00
16	A₂	1369	1230	0.00
17	A₂	1124	1009	0.00
18	A₂	830	745	0.00
19	A₂	260	233	0.00
20	A₂	92	83	0.00
21	B₁	3310	2972	201.74
22	B₁	3286	2951	4.63
23	B₁	1621	1456	11.09
24	B₁	1375	1235	0.03
25	B₁	1144	1027	0.13
26	B₁	848	762	4.91
27	B₁	255	229	0.38
28	B₁	65	58	1.21
29	B₂	3289	2954	27.75
30	B₂	3241	2910	21.33
31	B₂	3221	2892	94.48
32	B₂	1630	1464	0.73
33	B₂	1619	1454	7.11
34	B₂	1544	1386	0.92
35	B₂	1413	1269	74.23
36	B₂	1134	1019	2.36
37	B₂	1058	950	1.82
38	B₂	766	688	3.99
39	B₂	358	322	1.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.655
C2	0.000	1.404	-0.514
C3	0.000	-1.404	-0.514
C4	0.000	2.734	0.261
C5	0.000	-2.734	0.261
H6	0.883	1.337	-1.149
H7	-0.883	1.337	-1.149
H8	0.883	-1.337	-1.149
H9	-0.883	-1.337	-1.149
H10	0.000	3.572	-0.439
H11	0.000	-3.572	-0.439
H12	-0.884	2.818	0.894
H13	0.884	2.818	0.894
H14	0.884	-2.818	0.894
H15	-0.884	-2.818	0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8269	1.8269	2.7623	2.7623	2.4128	2.4128	2.4128	2.4128	3.7359	3.7359	2.9626	2.9626	2.9626	2.9626
C2	1.8269		2.8079	1.5391	4.2098	1.0897	1.0897	2.9487	2.9487	2.1694	4.9766	2.1821	2.1821	4.5370	4.5370
C3	1.8269	2.8079		4.2098	1.5391	2.9487	2.9487	1.0897	1.0897	4.9766	2.1694	4.5370	4.5370	2.1821	2.1821
C4	2.7623	1.5391	4.2098		5.4679	2.1723	2.1723	4.3975	4.3975	1.0919	6.3448	1.0907	1.0907	5.6570	5.6570
C5	2.7623	4.2098	1.5391	5.4679		4.3975	4.3975	2.1723	2.1723	6.3448	1.0919	5.6570	5.6570	1.0907	1.0907
H6	2.4128	1.0897	2.9487	2.1723	4.3975		1.7657	2.6737	3.2041	2.5059	5.0380	3.0803	2.5231	4.6295	4.9553
H7	2.4128	1.0897	2.9487	2.1723	4.3975	1.7657		3.2041	2.6737	2.5059	5.0380	2.5231	3.0803	4.9553	4.6295
H8	2.4128	2.9487	1.0897	4.3975	2.1723	2.6737	3.2041		1.7657	5.0380	2.5059	4.9553	4.6295	2.5231	3.0803
H9	2.4128	2.9487	1.0897	4.3975	2.1723	3.2041	2.6737	1.7657		5.0380	2.5059	4.6295	4.9553	3.0803	2.5231
H10	3.7359	2.1694	4.9766	1.0919	6.3448	2.5059	2.5059	5.0380	5.0380		7.1442	1.7686	1.7686	6.5868	6.5868
H11	3.7359	4.9766	2.1694	6.3448	1.0919	5.0380	5.0380	2.5059	2.5059	7.1442		6.5868	6.5868	1.7686	1.7686
H12	2.9626	2.1821	4.5370	1.0907	5.6570	3.0803	2.5231	4.9553	4.6295	1.7686	6.5868		1.7683	5.9060	5.6350
H13	2.9626	2.1821	4.5370	1.0907	5.6570	2.5231	3.0803	4.6295	4.9553	1.7686	6.5868	1.7683		5.6350	5.9060
H14	2.9626	4.5370	2.1821	5.6570	1.0907	4.6295	4.9553	2.5231	3.0803	6.5868	1.7686	5.9060	5.6350		1.7683
H15	2.9626	4.5370	2.1821	5.6570	1.0907	4.9553	4.6295	3.0803	2.5231	6.5868	1.7686	5.6350	5.9060	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.002	S1	C2	H6	109.004
S1	C2	H7	109.004	S1	C3	C5	110.002
S1	C3	H8	109.004	S1	C3	H9	109.004
C2	S1	C3	100.437	C2	C4	H10	109.920
C2	C4	H12	111.000	C2	C4	H13	111.000
C3	C5	H11	109.920	C3	C5	H14	111.000
C3	C5	H15	111.000	C4	C2	H6	110.277
C4	C2	H7	110.277	C5	C3	H8	110.277
C5	C3	H9	110.277	H6	C2	H7	108.236
H8	C3	H9	108.236	H10	C4	H12	108.258
H10	C4	H13	108.258	H11	C5	H14	108.258
H11	C5	H15	108.258	H12	C4	H13	108.314
H14	C5	H15	108.314

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

using model chemistry: HF/CEP-31G*

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	-0.181
2	C	-0.226
3	C	-0.226
4	C	-0.271
5	C	-0.271
6	H	0.115
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.126
11	H	0.126
12	H	0.116
13	H	0.116
14	H	0.116
15	H	0.116

<r²>	184.800
(<r²>)^1/2	13.594

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

using model chemistry: HF/CEP-31G*

States and conformations

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