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	hartrees
Energy at 0K	-556.537340
Energy at 298.15K	-556.547837
Nuclear repulsion energy	232.802725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3004	35.50
2	A₁	3064	2932	1.40
3	A₁	3057	2924	59.38
4	A₁	1530	1464	4.54
5	A₁	1517	1451	0.35
6	A₁	1436	1374	1.79
7	A₁	1335	1277	13.26
8	A₁	1114	1066	0.10
9	A₁	1013	969	3.36
10	A₁	707	676	0.01
11	A₁	330	316	0.97
12	A₁	136	130	0.30
13	A₂	3150	3013	0.00
14	A₂	3106	2972	0.00
15	A₂	1519	1453	0.00
16	A₂	1276	1221	0.00
17	A₂	1048	1003	0.00
18	A₂	792	758	0.00
19	A₂	251	240	0.00
20	A₂	80	76	0.00
21	B₁	3149	3013	52.93
22	B₁	3101	2967	22.61
23	B₁	1518	1453	16.93
24	B₁	1282	1226	0.05
25	B₁	1071	1025	0.07
26	B₁	810	775	10.78
27	B₁	248	237	0.25
28	B₁	54	52	0.90
29	B₂	3140	3004	11.94
30	B₂	3064	2931	49.12
31	B₂	3058	2925	1.70
32	B₂	1529	1463	0.79
33	B₂	1509	1444	10.42
34	B₂	1433	1371	5.03
35	B₂	1297	1241	48.72
36	B₂	1065	1019	4.86
37	B₂	1008	965	5.97
38	B₂	706	676	1.16
39	B₂	334	319	1.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.554
C2	0.000	1.398	-0.620
C3	0.000	-1.398	-0.620
C4	0.000	2.719	0.139
C5	0.000	-2.719	0.139
H6	0.887	1.326	-1.262
H7	-0.887	1.326	-1.262
H8	0.887	-1.326	-1.262
H9	-0.887	-1.326	-1.262
H10	0.000	3.559	-0.565
H11	0.000	-3.559	-0.565
H12	-0.886	2.810	0.775
H13	0.886	2.810	0.775
H14	0.886	-2.810	0.775
H15	-0.886	-2.810	0.775

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8253	1.8253	2.7505	2.7505	2.4166	2.4166	2.4166	2.4166	3.7306	3.7306	2.9549	2.9549	2.9549	2.9549
C2	1.8253		2.7955	1.5238	4.1862	1.0967	1.0967	2.9353	2.9353	2.1619	4.9570	2.1745	2.1745	4.5210	4.5210
C3	1.8253	2.7955		4.1862	1.5238	2.9353	2.9353	1.0967	1.0967	4.9570	2.1619	4.5210	4.5210	2.1745	2.1745
C4	2.7505	1.5238	4.1862		5.4380	2.1654	2.1654	4.3714	4.3714	1.0958	6.3173	1.0951	1.0951	5.6358	5.6358
C5	2.7505	4.1862	1.5238	5.4380		4.3714	4.3714	2.1654	2.1654	6.3173	1.0958	5.6358	5.6358	1.0951	1.0951
H6	2.4166	1.0967	2.9353	2.1654	4.3714		1.7731	2.6518	3.1899	2.5016	5.0133	3.0817	2.5207	4.6106	4.9397
H7	2.4166	1.0967	2.9353	2.1654	4.3714	1.7731		3.1899	2.6518	2.5016	5.0133	2.5207	3.0817	4.9397	4.6106
H8	2.4166	2.9353	1.0967	4.3714	2.1654	2.6518	3.1899		1.7731	5.0133	2.5016	4.9397	4.6106	2.5207	3.0817
H9	2.4166	2.9353	1.0967	4.3714	2.1654	3.1899	2.6518	1.7731		5.0133	2.5016	4.6106	4.9397	3.0817	2.5207
H10	3.7306	2.1619	4.9570	1.0958	6.3173	2.5016	2.5016	5.0133	5.0133		7.1178	1.7729	1.7729	6.5686	6.5686
H11	3.7306	4.9570	2.1619	6.3173	1.0958	5.0133	5.0133	2.5016	2.5016	7.1178		6.5686	6.5686	1.7729	1.7729
H12	2.9549	2.1745	4.5210	1.0951	5.6358	3.0817	2.5207	4.9397	4.6106	1.7729	6.5686		1.7728	5.8932	5.6203
H13	2.9549	2.1745	4.5210	1.0951	5.6358	2.5207	3.0817	4.6106	4.9397	1.7729	6.5686	1.7728		5.6203	5.8932
H14	2.9549	4.5210	2.1745	5.6358	1.0951	4.6106	4.9397	2.5207	3.0817	6.5686	1.7729	5.8932	5.6203		1.7728
H15	2.9549	4.5210	2.1745	5.6358	1.0951	4.9397	4.6106	3.0817	2.5207	6.5686	1.7729	5.6203	5.8932	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.096	S1	C2	H6	109.031
S1	C2	H7	109.031	S1	C3	C5	110.096
S1	C3	H8	109.031	S1	C3	H9	109.031
C2	S1	C3	99.949	C2	C4	H10	110.159
C2	C4	H12	111.207	C2	C4	H13	111.207
C3	C5	H11	110.159	C3	C5	H14	111.207
C3	C5	H15	111.207	C4	C2	H6	110.382
C4	C2	H7	110.382	C5	C3	H8	110.382
C5	C3	H9	110.382	H6	C2	H7	107.869
H8	C3	H9	107.869	H10	C4	H12	108.035
H10	C4	H13	108.035	H11	C5	H14	108.035
H11	C5	H15	108.035	H12	C4	H13	108.077
H14	C5	H15	108.077

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	ESP
1	S	0.100	-0.304
2	C	-0.458	-0.019
3	C	-0.458	-0.019
4	C	-0.522	-0.164
5	C	-0.522	-0.164
6	H	0.189	0.069
7	H	0.189	0.066
8	H	0.189	0.069
9	H	0.189	0.066
10	H	0.176	0.044
11	H	0.176	0.044
12	H	0.188	0.078
13	H	0.188	0.077
14	H	0.188	0.077
15	H	0.188	0.078

	x	y	z	Total
	0.000	0.000	-1.717	1.717
CHELPG
AIM
ESP	0.016	0.000	-1.638	1.639

<r²>	226.017
(<r²>)^1/2	15.034

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)