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	hartrees
Energy at 0K	-556.474323
Energy at 298.15K	-556.484753
Nuclear repulsion energy	229.131325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3007	41.24
2	A₁	3077	2947	45.01
3	A₁	3058	2929	5.12
4	A₁	1547	1482	9.09
5	A₁	1532	1467	0.18
6	A₁	1461	1399	5.86
7	A₁	1348	1291	14.37
8	A₁	1126	1078	0.00
9	A₁	1030	986	5.34
10	A₁	662	634	0.02
11	A₁	318	305	1.28
12	A₁	131	125	0.44
13	A₂	3161	3028	0.00
14	A₂	3133	3000	0.00
15	A₂	1536	1471	0.00
16	A₂	1292	1237	0.00
17	A₂	1060	1015	0.00
18	A₂	811	776	0.00
19	A₂	244	233	0.00
20	A₂	66	64	0.00
21	B₁	3160	3027	73.00
22	B₁	3130	2998	6.23
23	B₁	1536	1471	21.78
24	B₁	1298	1243	0.20
25	B₁	1079	1033	0.04
26	B₁	827	792	15.08
27	B₁	244	233	0.20
28	B₁	45	43	0.95
29	B₂	3140	3008	10.64
30	B₂	3078	2948	1.47
31	B₂	3058	2929	54.58
32	B₂	1547	1481	2.36
33	B₂	1524	1460	10.91
34	B₂	1461	1399	11.28
35	B₂	1306	1251	49.70
36	B₂	1083	1037	5.43
37	B₂	1026	982	12.40
38	B₂	657	629	4.96
39	B₂	335	321	2.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.586
C2	0.000	1.441	-0.637
C3	0.000	-1.441	-0.637
C4	0.000	2.760	0.123
C5	0.000	-2.760	0.123
H6	0.890	1.347	-1.268
H7	-0.890	1.347	-1.268
H8	0.890	-1.347	-1.268
H9	-0.890	-1.347	-1.268
H10	0.000	3.601	-0.581
H11	0.000	-3.601	-0.581
H12	-0.886	2.851	0.759
H13	0.886	2.851	0.759
H14	0.886	-2.851	0.759
H15	-0.886	-2.851	0.759

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8896	1.8896	2.7988	2.7988	2.4585	2.4585	2.4585	2.4585	3.7852	3.7852	2.9906	2.9906	2.9906	2.9906
C2	1.8896		2.8812	1.5229	4.2690	1.0950	1.0950	2.9938	2.9938	2.1610	5.0417	2.1736	2.1736	4.5992	4.5992
C3	1.8896	2.8812		4.2690	1.5229	2.9938	2.9938	1.0950	1.0950	5.0417	2.1610	4.5992	4.5992	2.1736	2.1736
C4	2.7988	1.5229	4.2690		5.5205	2.1734	2.1734	4.4271	4.4271	1.0965	6.3999	1.0949	1.0949	5.7162	5.7162
C5	2.7988	4.2690	1.5229	5.5205		4.4271	4.4271	2.1734	2.1734	6.3999	1.0965	5.7162	5.7162	1.0949	1.0949
H6	2.4585	1.0950	2.9938	2.1734	4.4271		1.7801	2.6946	3.2295	2.5184	5.0743	3.0865	2.5240	4.6621	4.9891
H7	2.4585	1.0950	2.9938	2.1734	4.4271	1.7801		3.2295	2.6946	2.5184	5.0743	2.5240	3.0865	4.9891	4.6621
H8	2.4585	2.9938	1.0950	4.4271	2.1734	2.6946	3.2295		1.7801	5.0743	2.5184	4.9891	4.6621	2.5240	3.0865
H9	2.4585	2.9938	1.0950	4.4271	2.1734	3.2295	2.6946	1.7801		5.0743	2.5184	4.6621	4.9891	3.0865	2.5240
H10	3.7852	2.1610	5.0417	1.0965	6.3999	2.5184	2.5184	5.0743	5.0743		7.2017	1.7733	1.7733	6.6489	6.6489
H11	3.7852	5.0417	2.1610	6.3999	1.0965	5.0743	5.0743	2.5184	2.5184	7.2017		6.6489	6.6489	1.7733	1.7733
H12	2.9906	2.1736	4.5992	1.0949	5.7162	3.0865	2.5240	4.9891	4.6621	1.7733	6.6489		1.7729	5.9711	5.7018
H13	2.9906	2.1736	4.5992	1.0949	5.7162	2.5240	3.0865	4.6621	4.9891	1.7733	6.6489	1.7729		5.7018	5.9711
H14	2.9906	4.5992	2.1736	5.7162	1.0949	4.6621	4.9891	2.5240	3.0865	6.6489	1.7733	5.9711	5.7018		1.7729
H15	2.9906	4.5992	2.1736	5.7162	1.0949	4.9891	4.6621	3.0865	2.5240	6.6489	1.7733	5.7018	5.9711	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.730	S1	C2	H6	107.936
S1	C2	H7	107.936	S1	C3	C5	109.730
S1	C3	H8	107.936	S1	C3	H9	107.936
C2	S1	C3	99.345	C2	C4	H10	110.109
C2	C4	H12	111.211	C2	C4	H13	111.211
C3	C5	H11	110.109	C3	C5	H14	111.211
C3	C5	H15	111.211	C4	C2	H6	111.186
C4	C2	H7	111.186	C5	C3	H8	111.186
C5	C3	H9	111.186	H6	C2	H7	108.753
H8	C3	H9	108.753	H10	C4	H12	108.037
H10	C4	H13	108.037	H11	C5	H14	108.037
H11	C5	H15	108.037	H12	C4	H13	108.115
H14	C5	H15	108.115

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

using model chemistry: B3PW91/6-31G

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	0.200
2	C	-0.531
3	C	-0.531
4	C	-0.480
5	C	-0.480
6	H	0.190
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.168
11	H	0.168
12	H	0.181
13	H	0.181
14	H	0.181
15	H	0.181

<r²>	232.852
(<r²>)^1/2	15.259

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

using model chemistry: B3PW91/6-31G

States and conformations

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