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	hartrees
Energy at 0K	-556.227086
Energy at 298.15K	-556.237437
Nuclear repulsion energy	231.571061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	3027	30.33
2	A₁	2990	2949	3.76
3	A₁	2975	2934	57.03
4	A₁	1471	1451	3.82
5	A₁	1455	1435	0.44
6	A₁	1374	1356	1.46
7	A₁	1275	1258	11.09
8	A₁	1076	1061	0.11
9	A₁	980	967	3.33
10	A₁	678	668	0.01
11	A₁	320	316	0.98
12	A₁	131	130	0.32
13	A₂	3076	3034	0.00
14	A₂	3027	2985	0.00
15	A₂	1458	1438	0.00
16	A₂	1226	1209	0.00
17	A₂	1003	990	0.00
18	A₂	766	755	0.00
19	A₂	246	243	0.00
20	A₂	79	78	0.00
21	B₁	3076	3034	45.36
22	B₁	3021	2979	24.69
23	B₁	1457	1437	15.24
24	B₁	1231	1215	0.07
25	B₁	1028	1014	0.05
26	B₁	783	772	11.04
27	B₁	243	240	0.21
28	B₁	52	51	0.84
29	B₂	3069	3027	9.65
30	B₂	2990	2949	44.31
31	B₂	2976	2935	2.18
32	B₂	1470	1450	0.94
33	B₂	1447	1427	9.22
34	B₂	1372	1353	3.89
35	B₂	1237	1220	53.43
36	B₂	1029	1015	3.39
37	B₂	975	962	8.17
38	B₂	676	667	1.28
39	B₂	323	319	1.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.563
C2	0.000	1.403	-0.623
C3	0.000	-1.403	-0.623
C4	0.000	2.731	0.134
C5	0.000	-2.731	0.134
H6	0.893	1.324	-1.269
H7	-0.893	1.324	-1.269
H8	0.893	-1.324	-1.269
H9	-0.893	-1.324	-1.269
H10	0.000	3.575	-0.576
H11	0.000	-3.575	-0.576
H12	-0.891	2.825	0.774
H13	0.891	2.825	0.774
H14	0.891	-2.825	0.774
H15	-0.891	-2.825	0.774

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8375	1.8375	2.7649	2.7649	2.4297	2.4297	2.4297	2.4297	3.7517	3.7517	2.9703	2.9703	2.9703	2.9703
C2	1.8375		2.8068	1.5288	4.2037	1.1043	1.1043	2.9414	2.9414	2.1718	4.9784	2.1843	2.1843	4.5423	4.5423
C3	1.8375	2.8068		4.2037	1.5288	2.9414	2.9414	1.1043	1.1043	4.9784	2.1718	4.5423	4.5423	2.1843	2.1843
C4	2.7649	1.5288	4.2037		5.4629	2.1782	2.1782	4.3830	4.3830	1.1022	6.3460	1.1017	1.1017	5.6643	5.6643
C5	2.7649	4.2037	1.5288	5.4629		4.3830	4.3830	2.1782	2.1782	6.3460	1.1022	5.6643	5.6643	1.1017	1.1017
H6	2.4297	1.1043	2.9414	2.1782	4.3830		1.7855	2.6481	3.1938	2.5184	5.0274	3.1002	2.5353	4.6252	4.9574
H7	2.4297	1.1043	2.9414	2.1782	4.3830	1.7855		3.1938	2.6481	2.5184	5.0274	2.5353	3.1002	4.9574	4.6252
H8	2.4297	2.9414	1.1043	4.3830	2.1782	2.6481	3.1938		1.7855	5.0274	2.5184	4.9574	4.6252	2.5353	3.1002
H9	2.4297	2.9414	1.1043	4.3830	2.1782	3.1938	2.6481	1.7855		5.0274	2.5184	4.6252	4.9574	3.1002	2.5353
H10	3.7517	2.1718	4.9784	1.1022	6.3460	2.5184	2.5184	5.0274	5.0274		7.1495	1.7831	1.7831	6.6016	6.6016
H11	3.7517	4.9784	2.1718	6.3460	1.1022	5.0274	5.0274	2.5184	2.5184	7.1495		6.6016	6.6016	1.7831	1.7831
H12	2.9703	2.1843	4.5423	1.1017	5.6643	3.1002	2.5353	4.9574	4.6252	1.7831	6.6016		1.7829	5.9256	5.6510
H13	2.9703	2.1843	4.5423	1.1017	5.6643	2.5353	3.1002	4.6252	4.9574	1.7831	6.6016	1.7829		5.6510	5.9256
H14	2.9703	4.5423	2.1843	5.6643	1.1017	4.6252	4.9574	2.5353	3.1002	6.6016	1.7831	5.9256	5.6510		1.7829
H15	2.9703	4.5423	2.1843	5.6643	1.1017	4.9574	4.6252	3.1002	2.5353	6.6016	1.7831	5.6510	5.9256	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.102	S1	C2	H6	108.795
S1	C2	H7	108.795	S1	C3	C5	110.102
S1	C3	H8	108.795	S1	C3	H9	108.795
C2	S1	C3	99.592	C2	C4	H10	110.218
C2	C4	H12	111.232	C2	C4	H13	111.232
C3	C5	H11	110.218	C3	C5	H14	111.232
C3	C5	H15	111.232	C4	C2	H6	110.599
C4	C2	H7	110.599	C5	C3	H8	110.599
C5	C3	H9	110.599	H6	C2	H7	107.889
H8	C3	H9	107.889	H10	C4	H12	108.006
H10	C4	H13	108.006	H11	C5	H14	108.006
H11	C5	H15	108.006	H12	C4	H13	108.021
H14	C5	H15	108.021

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

using model chemistry: PBEPBE/6-31G**

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	0.088
2	C	-0.363
3	C	-0.363
4	C	-0.379
5	C	-0.379
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.128
11	H	0.128
12	H	0.142
13	H	0.142
14	H	0.142
15	H	0.142

<r²>	228.015
(<r²>)^1/2	15.100

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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