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	hartrees
Energy at 0K	-553.723989
Energy at 298.15K	-553.734417
Nuclear repulsion energy	228.951263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3010	28.43
2	A₁	3085	2965	29.20
3	A₁	3061	2942	2.11
4	A₁	1563	1502	8.42
5	A₁	1533	1474	1.29
6	A₁	1459	1403	9.38
7	A₁	1335	1283	11.95
8	A₁	1115	1072	0.43
9	A₁	1003	964	5.74
10	A₁	658	632	0.04
11	A₁	318	306	1.32
12	A₁	129	124	0.47
13	A₂	3159	3036	0.00
14	A₂	3132	3010	0.00
15	A₂	1555	1494	0.00
16	A₂	1300	1250	0.00
17	A₂	1054	1013	0.00
18	A₂	801	770	0.00
19	A₂	248	238	0.00
20	A₂	67	65	0.00
21	B₁	3157	3034	52.34
22	B₁	3131	3009	0.02
23	B₁	1554	1494	22.29
24	B₁	1307	1256	0.45
25	B₁	1069	1028	0.69
26	B₁	820	789	16.98
27	B₁	248	238	0.16
28	B₁	43	41	1.08
29	B₂	3132	3010	7.45
30	B₂	3085	2965	0.43
31	B₂	3060	2942	36.64
32	B₂	1562	1502	3.10
33	B₂	1526	1467	12.47
34	B₂	1459	1403	13.38
35	B₂	1294	1243	45.77
36	B₂	1072	1030	10.96
37	B₂	998	959	9.19
38	B₂	648	622	4.82
39	B₂	339	326	1.99

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.581
C2	0.000	1.443	-0.650
C3	0.000	-1.443	-0.650
C4	0.000	2.755	0.136
C5	0.000	-2.755	0.136
H6	0.895	1.354	-1.274
H7	-0.895	1.354	-1.274
H8	0.895	-1.354	-1.274
H9	-0.895	-1.354	-1.274
H10	0.000	3.607	-0.556
H11	0.000	-3.607	-0.556
H12	-0.889	2.824	0.771
H13	0.889	2.824	0.771
H14	0.889	-2.824	0.771
H15	-0.889	-2.824	0.771

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8963	1.8963	2.7912	2.7912	2.4640	2.4640	2.4640	2.4640	3.7817	3.7817	2.9673	2.9673	2.9673	2.9673
C2	1.8963		2.8857	1.5298	4.2712	1.0943	1.0943	3.0016	3.0016	2.1661	5.0506	2.1726	2.1726	4.5849	4.5849
C3	1.8963	2.8857		4.2712	1.5298	3.0016	3.0016	1.0943	1.0943	5.0506	2.1661	4.5849	4.5849	2.1726	2.1726
C4	2.7912	1.5298	4.2712		5.5109	2.1799	2.1799	4.4353	4.4353	1.0970	6.3998	1.0953	1.0953	5.6860	5.6860
C5	2.7912	4.2712	1.5298	5.5109		4.4353	4.4353	2.1799	2.1799	6.3998	1.0970	5.6860	5.6860	1.0953	1.0953
H6	2.4640	1.0943	3.0016	2.1799	4.4353		1.7894	2.7073	3.2452	2.5283	5.0914	3.0868	2.5191	4.6518	4.9821
H7	2.4640	1.0943	3.0016	2.1799	4.4353	1.7894		3.2452	2.7073	2.5283	5.0914	2.5191	3.0868	4.9821	4.6518
H8	2.4640	3.0016	1.0943	4.4353	2.1799	2.7073	3.2452		1.7894	5.0914	2.5283	4.9821	4.6518	2.5191	3.0868
H9	2.4640	3.0016	1.0943	4.4353	2.1799	3.2452	2.7073	1.7894		5.0914	2.5283	4.6518	4.9821	3.0868	2.5191
H10	3.7817	2.1661	5.0506	1.0970	6.3998	2.5283	2.5283	5.0914	5.0914		7.2137	1.7791	1.7791	6.6268	6.6268
H11	3.7817	5.0506	2.1661	6.3998	1.0970	5.0914	5.0914	2.5283	2.5283	7.2137		6.6268	6.6268	1.7791	1.7791
H12	2.9673	2.1726	4.5849	1.0953	5.6860	3.0868	2.5191	4.9821	4.6518	1.7791	6.6268		1.7787	5.9223	5.6489
H13	2.9673	2.1726	4.5849	1.0953	5.6860	2.5191	3.0868	4.6518	4.9821	1.7791	6.6268	1.7787		5.6489	5.9223
H14	2.9673	4.5849	2.1726	5.6860	1.0953	4.6518	4.9821	2.5191	3.0868	6.6268	1.7791	5.9223	5.6489		1.7787
H15	2.9673	4.5849	2.1726	5.6860	1.0953	4.9821	4.6518	3.0868	2.5191	6.6268	1.7791	5.6489	5.9223	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.637	S1	C2	H6	107.929
S1	C2	H7	107.929	S1	C3	C5	108.637
S1	C3	H8	107.929	S1	C3	H9	107.929
C2	S1	C3	99.078	C2	C4	H10	110.003
C2	C4	H12	110.616	C2	C4	H13	110.616
C3	C5	H11	110.003	C3	C5	H14	110.616
C3	C5	H15	110.616	C4	C2	H6	111.264
C4	C2	H7	111.264	C5	C3	H8	111.264
C5	C3	H9	111.264	H6	C2	H7	109.695
H8	C3	H9	109.695	H10	C4	H12	108.488
H10	C4	H13	108.488	H11	C5	H14	108.488
H11	C5	H15	108.488	H12	C4	H13	108.568
H14	C5	H15	108.568

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

using model chemistry: B3PW91/3-21G

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	S	0.250
2	C	-0.671
3	C	-0.671
4	C	-0.625
5	C	-0.625
6	H	0.244
7	H	0.244
8	H	0.244
9	H	0.244
10	H	0.222
11	H	0.222
12	H	0.231
13	H	0.231
14	H	0.231
15	H	0.231

<r²>	232.524
(<r²>)^1/2	15.249

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

using model chemistry: B3PW91/3-21G

States and conformations

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