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	hartrees
Energy at 0K	-556.741946
Energy at 298.15K	-556.752405
HF Energy	-556.741946
Nuclear repulsion energy	232.655894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2990	38.54
2	A₁	3032	2933	0.73
3	A₁	3026	2928	58.53
4	A₁	1505	1456	4.70
5	A₁	1491	1443	0.02
6	A₁	1415	1369	2.51
7	A₁	1312	1269	5.89
8	A₁	1097	1062	0.05
9	A₁	992	959	3.65
10	A₁	685	662	0.05
11	A₁	326	315	0.69
12	A₁	136	131	0.27
13	A₂	3102	3001	0.00
14	A₂	3065	2965	0.00
15	A₂	1493	1445	0.00
16	A₂	1265	1224	0.00
17	A₂	1033	999	0.00
18	A₂	785	759	0.00
19	A₂	237	229	0.00
20	A₂	81	78	0.00
21	B₁	3100	3000	54.24
22	B₁	3060	2961	13.62
23	B₁	1493	1444	16.79
24	B₁	1269	1228	0.00
25	B₁	1053	1019	0.03
26	B₁	801	775	6.52
27	B₁	232	224	0.21
28	B₁	54	52	0.82
29	B₂	3091	2990	10.40
30	B₂	3031	2933	53.21
31	B₂	3027	2929	3.18
32	B₂	1504	1455	0.49
33	B₂	1486	1437	7.29
34	B₂	1414	1368	1.65
35	B₂	1278	1236	46.34
36	B₂	1047	1013	2.51
37	B₂	989	957	5.08
38	B₂	681	659	1.99
39	B₂	334	323	0.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.444
C2	0.000	1.404	-0.624
C3	0.000	-1.404	-0.624
C4	0.000	2.677	0.229
C5	0.000	-2.677	0.229
H6	0.863	1.388	-1.235
H7	-0.863	1.388	-1.235
H8	0.863	-1.388	-1.235
H9	-0.863	-1.388	-1.235
H10	0.000	3.527	-0.406
H11	0.000	-3.527	-0.406
H12	-0.866	2.698	0.849
H13	0.866	2.698	0.849
H14	0.866	-2.698	0.849
H15	-0.866	-2.698	0.849

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7639	1.7639	2.6858	2.6858	2.3433	2.3433	2.3433	2.3433	3.6282	3.6282	2.8623	2.8623	2.8623	2.8623
C2	1.7639		2.8082	1.5320	4.1693	1.0581	1.0581	2.9855	2.9855	2.1342	4.9361	2.1430	2.1430	4.4436	4.4436
C3	1.7639	2.8082		4.1693	1.5320	2.9855	2.9855	1.0581	1.0581	4.9361	2.1342	4.4436	4.4436	2.1430	2.1430
C4	2.6858	1.5320	4.1693		5.3543	2.1333	2.1333	4.4058	4.4058	1.0610	6.2367	1.0653	1.0653	5.4797	5.4797
C5	2.6858	4.1693	1.5320	5.3543		4.4058	4.4058	2.1333	2.1333	6.2367	1.0610	5.4797	5.4797	1.0653	1.0653
H6	2.3433	1.0581	2.9855	2.1333	4.4058		1.7263	2.7753	3.2684	2.4516	5.0585	3.0085	2.4621	4.5867	4.9017
H7	2.3433	1.0581	2.9855	2.1333	4.4058	1.7263		3.2684	2.7753	2.4516	5.0585	2.4621	3.0085	4.9017	4.5867
H8	2.3433	2.9855	1.0581	4.4058	2.1333	2.7753	3.2684		1.7263	5.0585	2.4516	4.9017	4.5867	2.4621	3.0085
H9	2.3433	2.9855	1.0581	4.4058	2.1333	3.2684	2.7753	1.7263		5.0585	2.4516	4.5867	4.9017	3.0085	2.4621
H10	3.6282	2.1342	4.9361	1.0610	6.2367	2.4516	2.4516	5.0585	5.0585		7.0544	1.7358	1.7358	6.4093	6.4093
H11	3.6282	4.9361	2.1342	6.2367	1.0610	5.0585	5.0585	2.4516	2.4516	7.0544		6.4093	6.4093	1.7358	1.7358
H12	2.8623	2.1430	4.4436	1.0653	5.4797	3.0085	2.4621	4.9017	4.5867	1.7358	6.4093		1.7315	5.6670	5.3960
H13	2.8623	2.1430	4.4436	1.0653	5.4797	2.4621	3.0085	4.5867	4.9017	1.7358	6.4093	1.7315		5.3960	5.6670
H14	2.8623	4.4436	2.1430	5.4797	1.0653	4.5867	4.9017	2.4621	3.0085	6.4093	1.7358	5.6670	5.3960		1.7315
H15	2.8623	4.4436	2.1430	5.4797	1.0653	4.9017	4.5867	3.0085	2.4621	6.4093	1.7358	5.3960	5.6670	1.7315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.948	S1	C2	H6	109.729
S1	C2	H7	109.729	S1	C3	C5	108.948
S1	C3	H8	109.729	S1	C3	H9	109.729
C2	S1	C3	105.501	C2	C4	H10	109.443
C2	C4	H12	109.893	C2	C4	H13	109.893
C3	C5	H11	109.443	C3	C5	H14	109.893
C3	C5	H15	109.893	C4	C2	H6	109.544
C4	C2	H7	109.544	C5	C3	H8	109.544
C5	C3	H9	109.544	H6	C2	H7	109.333
H8	C3	H9	109.333	H10	C4	H12	109.438
H10	C4	H13	109.438	H11	C5	H14	109.438
H11	C5	H15	109.438	H12	C4	H13	108.720
H14	C5	H15	108.720

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

using model chemistry: B3LYP/aug-cc-pVTZ

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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