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	hartrees
Energy at 0K	-556.649968
Energy at 298.15K
HF Energy	-556.649968
Nuclear repulsion energy	233.218040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2999	35.26
2	A₁	3065	2927	12.36
3	A₁	3063	2925	48.63
4	A₁	1503	1436	6.25
5	A₁	1494	1426	0.28
6	A₁	1426	1362	3.16
7	A₁	1332	1272	10.91
8	A₁	1111	1061	0.16
9	A₁	1014	968	3.53
10	A₁	710	679	0.18
11	A₁	335	320	0.65
12	A₁	139	132	0.18
13	A₂	3146	3005	0.00
14	A₂	3113	2973	0.00
15	A₂	1502	1435	0.00
16	A₂	1272	1215	0.00
17	A₂	1042	995	0.00
18	A₂	784	748	0.00
19	A₂	231	220	0.00
20	A₂	39i	37i	0.00
21	B₁	3145	3004	57.12
22	B₁	3108	2969	16.10
23	B₁	1502	1434	21.00
24	B₁	1280	1222	0.01
25	B₁	1062	1014	0.00
26	B₁	805	768	6.66
27	B₁	227	216	0.41
28	B₁	50	48	0.93
29	B₂	3141	2999	13.70
30	B₂	3065	2927	2.36
31	B₂	3064	2926	47.01
32	B₂	1503	1435	1.06
33	B₂	1487	1420	6.27
34	B₂	1424	1360	7.56
35	B₂	1296	1237	42.42
36	B₂	1063	1015	2.96
37	B₂	1008	963	5.23
38	B₂	708	676	1.66
39	B₂	340	324	1.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.448
C2	0.000	1.400	-0.624
C3	0.000	-1.400	-0.624
C4	0.000	2.672	0.225
C5	0.000	-2.672	0.225
H6	0.863	1.382	-1.235
H7	-0.863	1.382	-1.235
H8	0.863	-1.382	-1.235
H9	-0.863	-1.382	-1.235
H10	0.000	3.521	-0.412
H11	0.000	-3.521	-0.412
H12	-0.866	2.694	0.845
H13	0.866	2.694	0.845
H14	0.866	-2.694	0.845
H15	-0.866	-2.694	0.845

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7633	1.7633	2.6814	2.6814	2.3430	2.3430	2.3430	2.3430	3.6244	3.6244	2.8571	2.8571	2.8571	2.8571
C2	1.7633		2.7998	1.5290	4.1594	1.0580	1.0580	2.9764	2.9764	2.1314	4.9252	2.1402	2.1402	4.4344	4.4344
C3	1.7633	2.7998		4.1594	1.5290	2.9764	2.9764	1.0580	1.0580	4.9252	2.1314	4.4344	4.4344	2.1402	2.1402
C4	2.6814	1.5290	4.1594		5.3441	2.1306	2.1306	4.3945	4.3945	1.0610	6.2254	1.0655	1.0655	5.4705	5.4705
C5	2.6814	4.1594	1.5290	5.3441		4.3945	4.3945	2.1306	2.1306	6.2254	1.0610	5.4705	5.4705	1.0655	1.0655
H6	2.3430	1.0580	2.9764	2.1306	4.3945		1.7268	2.7643	3.2593	2.4486	5.0458	3.0060	2.4587	4.5757	4.8917
H7	2.3430	1.0580	2.9764	2.1306	4.3945	1.7268		3.2593	2.7643	2.4486	5.0458	2.4587	3.0060	4.8917	4.5757
H8	2.3430	2.9764	1.0580	4.3945	2.1306	2.7643	3.2593		1.7268	5.0458	2.4486	4.8917	4.5757	2.4587	3.0060
H9	2.3430	2.9764	1.0580	4.3945	2.1306	3.2593	2.7643	1.7268		5.0458	2.4486	4.5757	4.8917	3.0060	2.4587
H10	3.6244	2.1314	4.9252	1.0610	6.2254	2.4486	2.4486	5.0458	5.0458		7.0415	1.7361	1.7361	6.3991	6.3991
H11	3.6244	4.9252	2.1314	6.2254	1.0610	5.0458	5.0458	2.4486	2.4486	7.0415		6.3991	6.3991	1.7361	1.7361
H12	2.8571	2.1402	4.4344	1.0655	5.4705	3.0060	2.4587	4.8917	4.5757	1.7361	6.3991		1.7322	5.6590	5.3873
H13	2.8571	2.1402	4.4344	1.0655	5.4705	2.4587	3.0060	4.5757	4.8917	1.7361	6.3991	1.7322		5.3873	5.6590
H14	2.8571	4.4344	2.1402	5.4705	1.0655	4.5757	4.8917	2.4587	3.0060	6.3991	1.7361	5.6590	5.3873		1.7322
H15	2.8571	4.4344	2.1402	5.4705	1.0655	4.8917	4.5757	3.0060	2.4587	6.3991	1.7361	5.3873	5.6590	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.858	S1	C2	H6	109.752
S1	C2	H7	109.752	S1	C3	C5	108.858
S1	C3	H8	109.752	S1	C3	H9	109.752
C2	S1	C3	105.103	C2	C4	H10	109.425
C2	C4	H12	109.864	C2	C4	H13	109.864
C3	C5	H11	109.425	C3	C5	H14	109.864
C3	C5	H15	109.864	C4	C2	H6	109.539
C4	C2	H7	109.539	C5	C3	H8	109.539
C5	C3	H9	109.539	H6	C2	H7	109.386
H8	C3	H9	109.386	H10	C4	H12	109.458
H10	C4	H13	109.458	H11	C5	H14	109.458
H11	C5	H15	109.458	H12	C4	H13	108.757
H14	C5	H15	108.757

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

using model chemistry: wB97X-D/TZVP

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	-0.031
2	C	-0.273
3	C	-0.273
4	C	-0.366
5	C	-0.366
6	H	0.135
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.125
11	H	0.125
12	H	0.130
13	H	0.130
14	H	0.130
15	H	0.130

<r²>	225.665
(<r²>)^1/2	15.022

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

using model chemistry: wB97X-D/TZVP

States and conformations

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