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	hartrees
Energy at 0K	-168.526697
Energy at 298.15K	-168.537036
Nuclear repulsion energy	153.562682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3008	63.07
2	A₁	3068	2949	60.47
3	A₁	3043	2925	6.65
4	A₁	1528	1469	11.32
5	A₁	1511	1452	1.26
6	A₁	1442	1386	9.75
7	A₁	1340	1288	11.54
8	A₁	1112	1069	0.16
9	A₁	1018	979	6.13
10	A₁	649	624	0.03
11	A₁	314	301	1.04
12	A₁	132	127	0.63
13	A₂	3152	3030	0.00
14	A₂	3124	3003	0.00
15	A₂	1515	1456	0.00
16	A₂	1274	1224	0.00
17	A₂	1050	1010	0.00
18	A₂	799	768	0.00
19	A₂	236	227	0.00
20	A₂	63	60	0.00
21	B₁	3151	3029	134.10
22	B₁	3123	3002	4.25
23	B₁	1515	1456	26.42
24	B₁	1281	1232	0.93
25	B₁	1069	1027	0.17
26	B₁	816	785	20.49
27	B₁	236	227	0.19
28	B₁	46	44	1.00
29	B₂	3130	3008	15.78
30	B₂	3067	2948	4.33
31	B₂	3043	2925	70.28
32	B₂	1528	1469	2.68
33	B₂	1504	1446	8.22
34	B₂	1442	1386	18.08
35	B₂	1296	1246	41.93
36	B₂	1069	1027	7.29
37	B₂	1012	973	14.25
38	B₂	640	615	4.22
39	B₂	332	319	1.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.745
C2	0.000	1.444	-0.491
C3	0.000	-1.444	-0.491
C4	0.000	2.780	0.266
C5	0.000	-2.780	0.266
H6	0.892	1.348	-1.122
H7	-0.892	1.348	-1.122
H8	0.892	-1.348	-1.122
H9	-0.892	-1.348	-1.122
H10	0.000	3.618	-0.445
H11	0.000	-3.618	-0.445
H12	-0.888	2.874	0.902
H13	0.888	2.874	0.902
H14	0.888	-2.874	0.902
H15	-0.888	-2.874	0.902

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9014	1.9014	2.8210	2.8210	2.4697	2.4697	2.4697	2.4697	3.8084	3.8084	3.0119	3.0119	3.0119	3.0119
C2	1.9014		2.8885	1.5353	4.2914	1.0963	1.0963	2.9985	2.9985	2.1740	5.0621	2.1851	2.1851	4.6234	4.6234
C3	1.9014	2.8885		4.2914	1.5353	2.9985	2.9985	1.0963	1.0963	5.0621	2.1740	4.6234	4.6234	2.1851	2.1851
C4	2.8210	1.5353	4.2914		5.5597	2.1839	2.1839	4.4455	4.4455	1.0985	6.4369	1.0968	1.0968	5.7582	5.7582
C5	2.8210	4.2914	1.5353	5.5597		4.4455	4.4455	2.1839	2.1839	6.4369	1.0985	5.7582	5.7582	1.0968	1.0968
H6	2.4697	1.0963	2.9985	2.1839	4.4455		1.7835	2.6967	3.2331	2.5305	5.0907	3.0971	2.5345	4.6821	5.0091
H7	2.4697	1.0963	2.9985	2.1839	4.4455	1.7835		3.2331	2.6967	2.5305	5.0907	2.5345	3.0971	5.0091	4.6821
H8	2.4697	2.9985	1.0963	4.4455	2.1839	2.6967	3.2331		1.7835	5.0907	2.5305	5.0091	4.6821	2.5345	3.0971
H9	2.4697	2.9985	1.0963	4.4455	2.1839	3.2331	2.6967	1.7835		5.0907	2.5305	4.6821	5.0091	3.0971	2.5345
H10	3.8084	2.1740	5.0621	1.0985	6.4369	2.5305	2.5305	5.0907	5.0907		7.2354	1.7768	1.7768	6.6889	6.6889
H11	3.8084	5.0621	2.1740	6.4369	1.0985	5.0907	5.0907	2.5305	2.5305	7.2354		6.6889	6.6889	1.7768	1.7768
H12	3.0119	2.1851	4.6234	1.0968	5.7582	3.0971	2.5345	5.0091	4.6821	1.7768	6.6889		1.7765	6.0157	5.7474
H13	3.0119	2.1851	4.6234	1.0968	5.7582	2.5345	3.0971	4.6821	5.0091	1.7768	6.6889	1.7765		5.7474	6.0157
H14	3.0119	4.6234	2.1851	5.7582	1.0968	4.6821	5.0091	2.5345	3.0971	6.6889	1.7768	6.0157	5.7474		1.7765
H15	3.0119	4.6234	2.1851	5.7582	1.0968	5.0091	4.6821	3.0971	2.5345	6.6889	1.7768	5.7474	6.0157	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.879	S1	C2	H6	107.913
S1	C2	H7	107.913	S1	C3	C5	109.879
S1	C3	H8	107.913	S1	C3	H9	107.913
C2	S1	C3	98.850	C2	C4	H10	110.157
C2	C4	H12	111.138	C2	C4	H13	111.138
C3	C5	H11	110.157	C3	C5	H14	111.138
C3	C5	H15	111.138	C4	C2	H6	111.080
C4	C2	H7	111.080	C5	C3	H8	111.080
C5	C3	H9	111.080	H6	C2	H7	108.866
H8	C3	H9	108.866	H10	C4	H12	108.066
H10	C4	H13	108.066	H11	C5	H14	108.066
H11	C5	H15	108.066	H12	C4	H13	108.161
H14	C5	H15	108.161

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

using model chemistry: B3LYP/LANL2DZ

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	0.119
2	C	-0.538
3	C	-0.538
4	C	-0.609
5	C	-0.609
6	H	0.229
7	H	0.229
8	H	0.229
9	H	0.229
10	H	0.201
11	H	0.201
12	H	0.214
13	H	0.214
14	H	0.214
15	H	0.214

<r²>	230.558
(<r²>)^1/2	15.184

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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