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	hartrees
Energy at 0K	-556.580237
Energy at 298.15K	-556.590685
Nuclear repulsion energy	233.589430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3008	34.57
2	A₁	3065	2932	0.55
3	A₁	3059	2926	65.44
4	A₁	1503	1438	5.87
5	A₁	1490	1425	0.01
6	A₁	1412	1351	2.21
7	A₁	1314	1257	12.74
8	A₁	1105	1057	0.35
9	A₁	1007	963	3.63
10	A₁	705	675	0.02
11	A₁	328	314	0.95
12	A₁	131	126	0.21
13	A₂	3154	3017	0.00
14	A₂	3114	2978	0.00
15	A₂	1493	1428	0.00
16	A₂	1257	1202	0.00
17	A₂	1033	988	0.00
18	A₂	781	748	0.00
19	A₂	246	236	0.00
20	A₂	71	68	0.00
21	B₁	3153	3016	49.42
22	B₁	3106	2972	18.23
23	B₁	1492	1427	21.45
24	B₁	1260	1206	0.04
25	B₁	1054	1009	0.00
26	B₁	799	765	8.17
27	B₁	244	233	0.16
28	B₁	51	49	0.85
29	B₂	3145	3008	10.96
30	B₂	3064	2931	55.08
31	B₂	3062	2929	0.62
32	B₂	1503	1437	1.67
33	B₂	1482	1418	8.82
34	B₂	1409	1348	6.98
35	B₂	1276	1221	45.76
36	B₂	1059	1013	2.38
37	B₂	1002	958	6.95
38	B₂	707	676	1.20
39	B₂	328	314	1.34

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.556
C2	0.000	1.389	-0.618
C3	0.000	-1.389	-0.618
C4	0.000	2.710	0.134
C5	0.000	-2.710	0.134
H6	0.886	1.312	-1.256
H7	-0.886	1.312	-1.256
H8	0.886	-1.312	-1.256
H9	-0.886	-1.312	-1.256
H10	0.000	3.546	-0.570
H11	0.000	-3.546	-0.570
H12	-0.884	2.802	0.769
H13	0.884	2.802	0.769
H14	0.884	-2.802	0.769
H15	-0.884	-2.802	0.769

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8187	1.8187	2.7426	2.7426	2.4057	2.4057	2.4057	2.4057	3.7206	3.7206	2.9462	2.9462	2.9462	2.9462
C2	1.8187		2.7781	1.5199	4.1674	1.0940	1.0940	2.9130	2.9130	2.1576	4.9354	2.1683	2.1683	4.5024	4.5024
C3	1.8187	2.7781		4.1674	1.5199	2.9130	2.9130	1.0940	1.0940	4.9354	2.1576	4.5024	4.5024	2.1683	2.1683
C4	2.7426	1.5199	4.1674		5.4199	2.1611	2.1611	4.3462	4.3462	1.0931	6.2955	1.0924	1.0924	5.6187	5.6187
C5	2.7426	4.1674	1.5199	5.4199		4.3462	4.3462	2.1611	2.1611	6.2955	1.0931	5.6187	5.6187	1.0924	1.0924
H6	2.4057	1.0940	2.9130	2.1611	4.3462		1.7710	2.6235	3.1654	2.4993	4.9853	3.0744	2.5138	4.5851	4.9149
H7	2.4057	1.0940	2.9130	2.1611	4.3462	1.7710		3.1654	2.6235	2.4993	4.9853	2.5138	3.0744	4.9149	4.5851
H8	2.4057	2.9130	1.0940	4.3462	2.1611	2.6235	3.1654		1.7710	4.9853	2.4993	4.9149	4.5851	2.5138	3.0744
H9	2.4057	2.9130	1.0940	4.3462	2.1611	3.1654	2.6235	1.7710		4.9853	2.4993	4.5851	4.9149	3.0744	2.5138
H10	3.7206	2.1576	4.9354	1.0931	6.2955	2.4993	2.4993	4.9853	4.9853		7.0922	1.7683	1.7683	6.5480	6.5480
H11	3.7206	4.9354	2.1576	6.2955	1.0931	4.9853	4.9853	2.4993	2.4993	7.0922		6.5480	6.5480	1.7683	1.7683
H12	2.9462	2.1683	4.5024	1.0924	5.6187	3.0744	2.5138	4.9149	4.5851	1.7683	6.5480		1.7687	5.8771	5.6047
H13	2.9462	2.1683	4.5024	1.0924	5.6187	2.5138	3.0744	4.5851	4.9149	1.7683	6.5480	1.7687		5.6047	5.8771
H14	2.9462	4.5024	2.1683	5.6187	1.0924	4.5851	4.9149	2.5138	3.0744	6.5480	1.7683	5.8771	5.6047		1.7687
H15	2.9462	4.5024	2.1683	5.6187	1.0924	4.9149	4.5851	3.0744	2.5138	6.5480	1.7683	5.6047	5.8771	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.146	S1	C2	H6	108.806
S1	C2	H7	108.806	S1	C3	C5	110.146
S1	C3	H8	108.806	S1	C3	H9	108.806
C2	S1	C3	99.592	C2	C4	H10	110.257
C2	C4	H12	111.155	C2	C4	H13	111.155
C3	C5	H11	110.257	C3	C5	H14	111.155
C3	C5	H15	111.155	C4	C2	H6	110.475
C4	C2	H7	110.475	C5	C3	H8	110.475
C5	C3	H9	110.475	H6	C2	H7	108.076
H8	C3	H9	108.076	H10	C4	H12	108.024
H10	C4	H13	108.024	H11	C5	H14	108.024
H11	C5	H15	108.024	H12	C4	H13	108.106
H14	C5	H15	108.106

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

using model chemistry: B1B95/6-31+G**

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	-0.016
2	C	-0.216
3	C	-0.216
4	C	-0.655
5	C	-0.655
6	H	0.181
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.165
11	H	0.165
12	H	0.176
13	H	0.176
14	H	0.176
15	H	0.176

<r²>	225.006
(<r²>)^1/2	15.000

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

using model chemistry: B1B95/6-31+G**

States and conformations

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