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	hartrees
Energy at 0K	-556.640728
Energy at 298.15K
HF Energy	-556.640728
Nuclear repulsion energy	233.251762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2997	38.07
2	A₁	3057	2924	1.86
3	A₁	3054	2921	64.34
4	A₁	1501	1436	6.09
5	A₁	1490	1426	0.04
6	A₁	1421	1359	2.38
7	A₁	1333	1275	15.02
8	A₁	1109	1061	0.21
9	A₁	1014	970	3.68
10	A₁	709	678	0.05
11	A₁	336	322	0.94
12	A₁	139	133	0.27
13	A₂	3139	3002	0.00
14	A₂	3104	2969	0.00
15	A₂	1499	1434	0.00
16	A₂	1271	1216	0.00
17	A₂	1043	998	0.00
18	A₂	785	751	0.00
19	A₂	231	221	0.00
20	A₂	32i	30i	0.00
21	B₁	3138	3001	61.88
22	B₁	3100	2965	18.93
23	B₁	1499	1434	19.48
24	B₁	1279	1224	0.22
25	B₁	1066	1019	0.73
26	B₁	807	772	12.75
27	B₁	225	216	0.26
28	B₁	50	48	0.98
29	B₂	3133	2997	14.60
30	B₂	3056	2923	18.52
31	B₂	3056	2923	31.78
32	B₂	1500	1435	1.13
33	B₂	1482	1418	5.66
34	B₂	1419	1357	6.42
35	B₂	1294	1238	41.97
36	B₂	1062	1016	3.19
37	B₂	1008	964	5.57
38	B₂	707	676	1.81
39	B₂	340	326	1.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.447
C2	0.000	1.398	-0.623
C3	0.000	-1.398	-0.623
C4	0.000	2.672	0.225
C5	0.000	-2.672	0.225
H6	0.864	1.380	-1.235
H7	-0.864	1.380	-1.235
H8	0.864	-1.380	-1.235
H9	-0.864	-1.380	-1.235
H10	0.000	3.521	-0.412
H11	0.000	-3.521	-0.412
H12	-0.867	2.694	0.846
H13	0.867	2.694	0.846
H14	0.867	-2.694	0.846
H15	-0.867	-2.694	0.846

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7610	1.7610	2.6808	2.6808	2.3408	2.3408	2.3408	2.3408	3.6239	3.6239	2.8575	2.8575	2.8575	2.8575
C2	1.7610		2.7969	1.5301	4.1577	1.0586	1.0586	2.9736	2.9736	2.1327	4.9236	2.1417	2.1417	4.4333	4.4333
C3	1.7610	2.7969		4.1577	1.5301	2.9736	2.9736	1.0586	1.0586	4.9236	2.1327	4.4333	4.4333	2.1417	2.1417
C4	2.6808	1.5301	4.1577		5.3433	2.1320	2.1320	4.3928	4.3928	1.0615	6.2250	1.0661	1.0661	5.4701	5.4701
C5	2.6808	4.1577	1.5301	5.3433		4.3928	4.3928	2.1320	2.1320	6.2250	1.0615	5.4701	5.4701	1.0661	1.0661
H6	2.3408	1.0586	2.9736	2.1320	4.3928		1.7281	2.7608	3.2570	2.4503	5.0441	3.0080	2.4602	4.5744	4.8909
H7	2.3408	1.0586	2.9736	2.1320	4.3928	1.7281		3.2570	2.7608	2.4503	5.0441	2.4602	3.0080	4.8909	4.5744
H8	2.3408	2.9736	1.0586	4.3928	2.1320	2.7608	3.2570		1.7281	5.0441	2.4503	4.8909	4.5744	2.4602	3.0080
H9	2.3408	2.9736	1.0586	4.3928	2.1320	3.2570	2.7608	1.7281		5.0441	2.4503	4.5744	4.8909	3.0080	2.4602
H10	3.6239	2.1327	4.9236	1.0615	6.2250	2.4503	2.4503	5.0441	5.0441		7.0413	1.7370	1.7370	6.3992	6.3992
H11	3.6239	4.9236	2.1327	6.2250	1.0615	5.0441	5.0441	2.4503	2.4503	7.0413		6.3992	6.3992	1.7370	1.7370
H12	2.8575	2.1417	4.4333	1.0661	5.4701	3.0080	2.4602	4.8909	4.5744	1.7370	6.3992		1.7332	5.6591	5.3871
H13	2.8575	2.1417	4.4333	1.0661	5.4701	2.4602	3.0080	4.5744	4.8909	1.7370	6.3992	1.7332		5.3871	5.6591
H14	2.8575	4.4333	2.1417	5.4701	1.0661	4.5744	4.8909	2.4602	3.0080	6.3992	1.7370	5.6591	5.3871		1.7332
H15	2.8575	4.4333	2.1417	5.4701	1.0661	4.8909	4.5744	3.0080	2.4602	6.3992	1.7370	5.3871	5.6591	1.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.892	S1	C2	H6	109.718
S1	C2	H7	109.718	S1	C3	C5	108.892
S1	C3	H8	109.718	S1	C3	H9	109.718
C2	S1	C3	105.149	C2	C4	H10	109.423
C2	C4	H12	109.872	C2	C4	H13	109.872
C3	C5	H11	109.423	C3	C5	H14	109.872
C3	C5	H15	109.872	C4	C2	H6	109.541
C4	C2	H7	109.541	C5	C3	H8	109.541
C5	C3	H9	109.541	H6	C2	H7	109.417
H8	C3	H9	109.417	H10	C4	H12	109.452
H10	C4	H13	109.452	H11	C5	H14	109.452
H11	C5	H15	109.452	H12	C4	H13	108.755
H14	C5	H15	108.755

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

using model chemistry: wB97X-D/6-311G**

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	0.085
2	C	-0.397
3	C	-0.397
4	C	-0.338
5	C	-0.338
6	H	0.149
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.124
11	H	0.124
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135

<r²>	225.740
(<r²>)^1/2	15.025

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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