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	hartrees
Energy at 0K	-556.643610
Energy at 298.15K	-556.654090
Nuclear repulsion energy	233.077227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3011	32.92
2	A₁	3061	2933	3.59
3	A₁	3059	2931	58.50
4	A₁	1480	1419	5.08
5	A₁	1468	1406	0.13
6	A₁	1394	1336	2.09
7	A₁	1299	1245	6.94
8	A₁	1105	1059	0.27
9	A₁	1009	967	3.69
10	A₁	705	676	0.03
11	A₁	331	318	0.69
12	A₁	136	130	0.29
13	A₂	3151	3020	0.00
14	A₂	3113	2983	0.00
15	A₂	1469	1408	0.00
16	A₂	1252	1200	0.00
17	A₂	1022	979	0.00
18	A₂	775	742	0.00
19	A₂	242	232	0.00
20	A₂	76	72	0.00
21	B₁	3150	3019	50.03
22	B₁	3108	2978	14.64
23	B₁	1469	1407	17.97
24	B₁	1257	1205	0.00
25	B₁	1044	1001	0.00
26	B₁	793	760	6.90
27	B₁	238	228	0.22
28	B₁	52	49	0.87
29	B₂	3143	3012	11.47
30	B₂	3060	2933	26.41
31	B₂	3060	2933	28.73
32	B₂	1480	1418	0.66
33	B₂	1461	1400	6.18
34	B₂	1391	1333	5.19
35	B₂	1262	1210	42.92
36	B₂	1063	1018	0.72
37	B₂	1000	958	7.31
38	B₂	709	679	1.76
39	B₂	334	320	1.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.559
C2	0.000	1.393	-0.618
C3	0.000	-1.393	-0.618
C4	0.000	2.715	0.132
C5	0.000	-2.715	0.132
H6	0.889	1.313	-1.257
H7	-0.889	1.313	-1.257
H8	0.889	-1.313	-1.257
H9	-0.889	-1.313	-1.257
H10	0.000	3.551	-0.578
H11	0.000	-3.551	-0.578
H12	-0.888	2.809	0.769
H13	0.888	2.809	0.769
H14	0.888	-2.809	0.769
H15	-0.888	-2.809	0.769

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8236	1.8236	2.7480	2.7480	2.4105	2.4105	2.4105	2.4105	3.7288	3.7288	2.9533	2.9533	2.9533	2.9533
C2	1.8236		2.7865	1.5196	4.1759	1.0982	1.0982	2.9191	2.9191	2.1585	4.9448	2.1715	2.1715	4.5131	4.5131
C3	1.8236	2.7865		4.1759	1.5196	2.9191	2.9191	1.0982	1.0982	4.9448	2.1585	4.5131	4.5131	2.1715	2.1715
C4	2.7480	1.5196	4.1759		5.4295	2.1651	2.1651	4.3521	4.3521	1.0974	6.3063	1.0969	1.0969	5.6305	5.6305
C5	2.7480	4.1759	1.5196	5.4295		4.3521	4.3521	2.1651	2.1651	6.3063	1.0974	5.6305	5.6305	1.0969	1.0969
H6	2.4105	1.0982	2.9191	2.1651	4.3521		1.7788	2.6251	3.1710	2.5029	4.9910	3.0827	2.5184	4.5922	4.9243
H7	2.4105	1.0982	2.9191	2.1651	4.3521	1.7788		3.1710	2.6251	2.5029	4.9910	2.5184	3.0827	4.9243	4.5922
H8	2.4105	2.9191	1.0982	4.3521	2.1651	2.6251	3.1710		1.7788	4.9910	2.5029	4.9243	4.5922	2.5184	3.0827
H9	2.4105	2.9191	1.0982	4.3521	2.1651	3.1710	2.6251	1.7788		4.9910	2.5029	4.5922	4.9243	3.0827	2.5184
H10	3.7288	2.1585	4.9448	1.0974	6.3063	2.5029	2.5029	4.9910	4.9910		7.1027	1.7761	1.7761	6.5615	6.5615
H11	3.7288	4.9448	2.1585	6.3063	1.0974	4.9910	4.9910	2.5029	2.5029	7.1027		6.5615	6.5615	1.7761	1.7761
H12	2.9533	2.1715	4.5131	1.0969	5.6305	3.0827	2.5184	4.9243	4.5922	1.7761	6.5615		1.7768	5.8916	5.6173
H13	2.9533	2.1715	4.5131	1.0969	5.6305	2.5184	3.0827	4.5922	4.9243	1.7761	6.5615	1.7768		5.6173	5.8916
H14	2.9533	4.5131	2.1715	5.6305	1.0969	4.5922	4.9243	2.5184	3.0827	6.5615	1.7761	5.8916	5.6173		1.7768
H15	2.9533	4.5131	2.1715	5.6305	1.0969	4.9243	4.5922	3.0827	2.5184	6.5615	1.7761	5.6173	5.8916	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.237	S1	C2	H6	108.626
S1	C2	H7	108.626	S1	C3	C5	110.237
S1	C3	H8	108.626	S1	C3	H9	108.626
C2	S1	C3	99.640	C2	C4	H10	110.086
C2	C4	H12	111.157	C2	C4	H13	111.157
C3	C5	H11	110.086	C3	C5	H14	111.157
C3	C5	H15	111.157	C4	C2	H6	110.562
C4	C2	H7	110.562	C5	C3	H8	110.562
C5	C3	H9	110.562	H6	C2	H7	108.163
H8	C3	H9	108.163	H10	C4	H12	108.076
H10	C4	H13	108.076	H11	C5	H14	108.076
H11	C5	H15	108.076	H12	C4	H13	108.177
H14	C5	H15	108.177

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.208
2	C	0.205
3	C	0.205
4	C	0.418
5	C	0.418
6	H	-0.205
7	H	-0.205
8	H	-0.205
9	H	-0.205
10	H	-0.101
11	H	-0.101
12	H	-0.108
13	H	-0.108
14	H	-0.108
15	H	-0.108

<r²>	225.781
(<r²>)^1/2	15.026

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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