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	hartrees
Energy at 0K	-556.740078
Energy at 298.15K	-556.750544
Nuclear repulsion energy	232.648207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2989	41.24
2	A₁	3032	2931	0.85
3	A₁	3028	2927	58.50
4	A₁	1506	1456	4.18
5	A₁	1493	1443	0.00
6	A₁	1416	1369	2.84
7	A₁	1312	1268	5.72
8	A₁	1098	1061	0.06
9	A₁	992	959	3.43
10	A₁	685	662	0.06
11	A₁	326	315	0.61
12	A₁	136	132	0.26
13	A₂	3103	2999	0.00
14	A₂	3067	2964	0.00
15	A₂	1495	1445	0.00
16	A₂	1266	1223	0.00
17	A₂	1032	998	0.00
18	A₂	785	759	0.00
19	A₂	239	231	0.00
20	A₂	81	78	0.00
21	B₁	3102	2998	61.50
22	B₁	3062	2960	17.15
23	B₁	1494	1444	16.11
24	B₁	1269	1227	0.00
25	B₁	1052	1017	0.05
26	B₁	802	775	6.53
27	B₁	235	227	0.28
28	B₁	53	51	0.76
29	B₂	3092	2989	10.94
30	B₂	3032	2931	51.34
31	B₂	3029	2928	4.42
32	B₂	1506	1455	0.48
33	B₂	1487	1437	7.60
34	B₂	1415	1368	2.14
35	B₂	1278	1235	47.64
36	B₂	1047	1012	3.23
37	B₂	989	956	5.20
38	B₂	682	659	1.77
39	B₂	334	323	0.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.556
C2	0.000	1.403	-0.620
C3	0.000	-1.403	-0.620
C4	0.000	2.725	0.135
C5	0.000	-2.725	0.135
H6	0.883	1.324	-1.256
H7	-0.883	1.324	-1.256
H8	0.883	-1.324	-1.256
H9	-0.883	-1.324	-1.256
H10	0.000	3.561	-0.567
H11	0.000	-3.561	-0.567
H12	-0.882	2.817	0.769
H13	0.882	2.817	0.769
H14	0.882	-2.817	0.769
H15	-0.882	-2.817	0.769

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8310	1.8310	2.7577	2.7577	2.4117	2.4117	2.4117	2.4117	3.7337	3.7337	2.9599	2.9599	2.9599	2.9599
C2	1.8310		2.8057	1.5232	4.1969	1.0910	1.0910	2.9355	2.9355	2.1587	4.9640	2.1703	2.1703	4.5298	4.5298
C3	1.8310	2.8057		4.1969	1.5232	2.9355	2.9355	1.0910	1.0910	4.9640	2.1587	4.5298	4.5298	2.1703	2.1703
C4	2.7577	1.5232	4.1969		5.4508	2.1636	2.1636	4.3714	4.3714	1.0911	6.3253	1.0903	1.0903	5.6482	5.6482
C5	2.7577	4.1969	1.5232	5.4508		4.3714	4.3714	2.1636	2.1636	6.3253	1.0911	5.6482	5.6482	1.0903	1.0903
H6	2.4117	1.0910	2.9355	2.1636	4.3714		1.7662	2.6470	3.1822	2.5022	5.0113	3.0740	2.5166	4.6096	4.9361
H7	2.4117	1.0910	2.9355	2.1636	4.3714	1.7662		3.1822	2.6470	2.5022	5.0113	2.5166	3.0740	4.9361	4.6096
H8	2.4117	2.9355	1.0910	4.3714	2.1636	2.6470	3.1822		1.7662	5.0113	2.5022	4.9361	4.6096	2.5166	3.0740
H9	2.4117	2.9355	1.0910	4.3714	2.1636	3.1822	2.6470	1.7662		5.0113	2.5022	4.6096	4.9361	3.0740	2.5166
H10	3.7337	2.1587	4.9640	1.0911	6.3253	2.5022	2.5022	5.0113	5.0113		7.1218	1.7651	1.7651	6.5760	6.5760
H11	3.7337	4.9640	2.1587	6.3253	1.0911	5.0113	5.0113	2.5022	2.5022	7.1218		6.5760	6.5760	1.7651	1.7651
H12	2.9599	2.1703	4.5298	1.0903	5.6482	3.0740	2.5166	4.9361	4.6096	1.7651	6.5760		1.7646	5.9045	5.6346
H13	2.9599	2.1703	4.5298	1.0903	5.6482	2.5166	3.0740	4.6096	4.9361	1.7651	6.5760	1.7646		5.6346	5.9045
H14	2.9599	4.5298	2.1703	5.6482	1.0903	4.6096	4.9361	2.5166	3.0740	6.5760	1.7651	5.9045	5.6346		1.7646
H15	2.9599	4.5298	2.1703	5.6482	1.0903	4.9361	4.6096	3.0740	2.5166	6.5760	1.7651	5.6346	5.9045	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.266	S1	C2	H6	108.585
S1	C2	H7	108.585	S1	C3	C5	110.266
S1	C3	H8	108.585	S1	C3	H9	108.585
C2	S1	C3	100.020	C2	C4	H10	110.226
C2	C4	H12	111.201	C2	C4	H13	111.201
C3	C5	H11	110.226	C3	C5	H14	111.201
C3	C5	H15	111.201	C4	C2	H6	110.624
C4	C2	H7	110.624	C5	C3	H8	110.624
C5	C3	H9	110.624	H6	C2	H7	108.085
H8	C3	H9	108.085	H10	C4	H12	108.022
H10	C4	H13	108.022	H11	C5	H14	108.022
H11	C5	H15	108.022	H12	C4	H13	108.044
H14	C5	H15	108.044

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	S	-0.086	-0.313
2	C	-0.161	0.042
3	C	-0.161	0.042
4	C	-0.302	-0.092
5	C	-0.302	-0.092
6	H	0.100	0.043
7	H	0.100	0.039
8	H	0.100	0.043
9	H	0.100	0.039
10	H	0.099	0.019
11	H	0.099	0.019
12	H	0.103	0.054
13	H	0.103	0.052
14	H	0.103	0.052
15	H	0.103	0.054

	x	y	z	Total
	0.000	0.000	-1.586	1.586
CHELPG
AIM
ESP	0.016	0.000	-1.512	1.512

<r²>	227.294
(<r²>)^1/2	15.076

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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