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	hartrees
Energy at 0K	-553.827739
Energy at 298.15K	-553.838128
Nuclear repulsion energy	227.944668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3009	36.23
2	A₁	3081	2973	27.80
3	A₁	3056	2949	1.66
4	A₁	1570	1515	6.78
5	A₁	1542	1488	0.38
6	A₁	1466	1414	7.45
7	A₁	1335	1288	12.32
8	A₁	1112	1073	0.30
9	A₁	989	954	5.03
10	A₁	643	620	0.13
11	A₁	313	302	1.23
12	A₁	129	125	0.46
13	A₂	3149	3039	0.00
14	A₂	3121	3012	0.00
15	A₂	1561	1507	0.00
16	A₂	1303	1257	0.00
17	A₂	1052	1015	0.00
18	A₂	801	773	0.00
19	A₂	245	236	0.00
20	A₂	67	65	0.00
21	B₁	3147	3037	60.33
22	B₁	3121	3011	0.94
23	B₁	1561	1506	18.27
24	B₁	1308	1262	0.33
25	B₁	1067	1029	0.49
26	B₁	820	791	13.92
27	B₁	245	236	0.15
28	B₁	41	40	0.97
29	B₂	3118	3009	7.07
30	B₂	3082	2973	0.47
31	B₂	3056	2949	40.48
32	B₂	1570	1515	2.02
33	B₂	1535	1482	11.71
34	B₂	1466	1414	7.27
35	B₂	1295	1250	57.66
36	B₂	1070	1032	9.69
37	B₂	983	949	7.39
38	B₂	628	606	6.21
39	B₂	338	326	1.80

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.588
C2	0.000	1.453	-0.652
C3	0.000	-1.453	-0.652
C4	0.000	2.771	0.132
C5	0.000	-2.771	0.132
H6	0.894	1.360	-1.274
H7	-0.894	1.360	-1.274
H8	0.894	-1.360	-1.274
H9	-0.894	-1.360	-1.274
H10	0.000	3.620	-0.563
H11	0.000	-3.620	-0.563
H12	-0.889	2.843	0.767
H13	0.889	2.843	0.767
H14	0.889	-2.843	0.767
H15	-0.889	-2.843	0.767

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9101	1.9101	2.8087	2.8087	2.4729	2.4729	2.4729	2.4729	3.7983	3.7983	2.9836	2.9836	2.9836	2.9836
C2	1.9101		2.9057	1.5340	4.2965	1.0928	1.0928	3.0161	3.0161	2.1689	5.0735	2.1757	2.1757	4.6101	4.6101
C3	1.9101	2.9057		4.2965	1.5340	3.0161	3.0161	1.0928	1.0928	5.0735	2.1689	4.6101	4.6101	2.1757	2.1757
C4	2.8087	1.5340	4.2965		5.5429	2.1835	2.1835	4.4546	4.4546	1.0963	6.4289	1.0944	1.0944	5.7193	5.7193
C5	2.8087	4.2965	1.5340	5.5429		4.4546	4.4546	2.1835	2.1835	6.4289	1.0963	5.7193	5.7193	1.0944	1.0944
H6	2.4729	1.0928	3.0161	2.1835	4.4546		1.7873	2.7198	3.2545	2.5323	5.1091	3.0886	2.5225	4.6718	5.0002
H7	2.4729	1.0928	3.0161	2.1835	4.4546	1.7873		3.2545	2.7198	2.5323	5.1091	2.5225	3.0886	5.0002	4.6718
H8	2.4729	3.0161	1.0928	4.4546	2.1835	2.7198	3.2545		1.7873	5.1091	2.5323	5.0002	4.6718	2.5225	3.0886
H9	2.4729	3.0161	1.0928	4.4546	2.1835	3.2545	2.7198	1.7873		5.1091	2.5323	4.6718	5.0002	3.0886	2.5225
H10	3.7983	2.1689	5.0735	1.0963	6.4289	2.5323	2.5323	5.1091	5.1091		7.2398	1.7777	1.7777	6.6573	6.6573
H11	3.7983	5.0735	2.1689	6.4289	1.0963	5.1091	5.1091	2.5323	2.5323	7.2398		6.6573	6.6573	1.7777	1.7777
H12	2.9836	2.1757	4.6101	1.0944	5.7193	3.0886	2.5225	5.0002	4.6718	1.7777	6.6573		1.7772	5.9564	5.6851
H13	2.9836	2.1757	4.6101	1.0944	5.7193	2.5225	3.0886	4.6718	5.0002	1.7777	6.6573	1.7772		5.6851	5.9564
H14	2.9836	4.6101	2.1757	5.7193	1.0944	4.6718	5.0002	2.5225	3.0886	6.6573	1.7777	5.9564	5.6851		1.7772
H15	2.9836	4.6101	2.1757	5.7193	1.0944	5.0002	4.6718	3.0886	2.5225	6.6573	1.7777	5.6851	5.9564	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.786	S1	C2	H6	107.747
S1	C2	H7	107.747	S1	C3	C5	108.786
S1	C3	H8	107.747	S1	C3	H9	107.747
C2	S1	C3	99.038	C2	C4	H10	109.974
C2	C4	H12	110.628	C2	C4	H13	110.628
C3	C5	H11	109.974	C3	C5	H14	110.628
C3	C5	H15	110.628	C4	C2	H6	111.348
C4	C2	H7	111.348	C5	C3	H8	111.348
C5	C3	H9	111.348	H6	C2	H7	109.725
H8	C3	H9	109.725	H10	C4	H12	108.486
H10	C4	H13	108.486	H11	C5	H14	108.486
H11	C5	H15	108.486	H12	C4	H13	108.576
H14	C5	H15	108.576

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

using model chemistry: B3LYP/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	ESP
1	S	0.226	-0.314
2	C	-0.608	-0.045
3	C	-0.608	-0.045
4	C	-0.561	-0.210
5	C	-0.561	-0.210
6	H	0.220	0.084
7	H	0.220	0.080
8	H	0.220	0.084
9	H	0.220	0.080
10	H	0.199	0.056
11	H	0.199	0.056
12	H	0.209	0.097
13	H	0.209	0.095
14	H	0.209	0.095
15	H	0.209	0.097

	x	y	z	Total
	0.000	0.000	-1.848	1.848
CHELPG
AIM
ESP	0.017	0.000	-1.778	1.778

<r²>	234.865
(<r²>)^1/2	15.325

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

using model chemistry: B3LYP/3-21G

States and conformations

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