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	hartrees
Energy at 0K	-556.702848
Energy at 298.15K	-556.713342
Nuclear repulsion energy	232.046735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2993	54.13
2	A₁	3037	2935	0.54
3	A₁	3034	2931	69.67
4	A₁	1524	1473	5.63
5	A₁	1509	1458	0.14
6	A₁	1430	1382	2.86
7	A₁	1335	1290	16.60
8	A₁	1106	1068	0.18
9	A₁	998	964	3.61
10	A₁	685	662	0.10
11	A₁	327	316	1.03
12	A₁	137	133	0.26
13	A₂	3110	3005	0.00
14	A₂	3074	2971	0.00
15	A₂	1513	1462	0.00
16	A₂	1277	1234	0.00
17	A₂	1046	1011	0.00
18	A₂	792	766	0.00
19	A₂	249	240	0.00
20	A₂	80	77	0.00
21	B₁	3109	3004	81.78
22	B₁	3071	2967	20.59
23	B₁	1513	1462	20.13
24	B₁	1284	1241	0.27
25	B₁	1070	1034	1.67
26	B₁	812	785	13.11
27	B₁	245	237	0.21
28	B₁	55	53	0.89
29	B₂	3097	2993	13.67
30	B₂	3036	2934	61.85
31	B₂	3034	2932	0.22
32	B₂	1523	1472	0.78
33	B₂	1500	1450	7.88
34	B₂	1428	1380	4.79
35	B₂	1295	1251	51.37
36	B₂	1056	1021	4.35
37	B₂	994	961	4.97
38	B₂	679	656	2.34
39	B₂	337	326	0.93

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.563
C2	0.000	1.404	-0.620
C3	0.000	-1.404	-0.620
C4	0.000	2.732	0.130
C5	0.000	-2.732	0.130
H6	0.885	1.325	-1.258
H7	-0.885	1.325	-1.258
H8	0.885	-1.325	-1.258
H9	-0.885	-1.325	-1.258
H10	0.000	3.567	-0.577
H11	0.000	-3.567	-0.577
H12	-0.884	2.832	0.765
H13	0.884	2.832	0.765
H14	0.884	-2.832	0.765
H15	-0.884	-2.832	0.765

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8365	1.8365	2.7665	2.7665	2.4196	2.4196	2.4196	2.4196	3.7445	3.7445	2.9736	2.9736	2.9736	2.9736
C2	1.8365		2.8084	1.5255	4.2041	1.0935	1.0935	2.9387	2.9387	2.1628	4.9710	2.1768	2.1768	4.5437	4.5437
C3	1.8365	2.8084		4.2041	1.5255	2.9387	2.9387	1.0935	1.0935	4.9710	2.1628	4.5437	4.5437	2.1768	2.1768
C4	2.7665	1.5255	4.2041		5.4648	2.1660	2.1660	4.3782	4.3782	1.0937	6.3386	1.0927	1.0927	5.6698	5.6698
C5	2.7665	4.2041	1.5255	5.4648		4.3782	4.3782	2.1660	2.1660	6.3386	1.0937	5.6698	5.6698	1.0927	1.0927
H6	2.4196	1.0935	2.9387	2.1660	4.3782		1.7693	2.6492	3.1857	2.5045	5.0170	3.0809	2.5227	4.6227	4.9495
H7	2.4196	1.0935	2.9387	2.1660	4.3782	1.7693		3.1857	2.6492	2.5045	5.0170	2.5227	3.0809	4.9495	4.6227
H8	2.4196	2.9387	1.0935	4.3782	2.1660	2.6492	3.1857		1.7693	5.0170	2.5045	4.9495	4.6227	2.5227	3.0809
H9	2.4196	2.9387	1.0935	4.3782	2.1660	3.1857	2.6492	1.7693		5.0170	2.5045	4.6227	4.9495	3.0809	2.5227
H10	3.7445	2.1628	4.9710	1.0937	6.3386	2.5045	2.5045	5.0170	5.0170		7.1332	1.7669	1.7669	6.5973	6.5973
H11	3.7445	4.9710	2.1628	6.3386	1.0937	5.0170	5.0170	2.5045	2.5045	7.1332		6.5973	6.5973	1.7669	1.7669
H12	2.9736	2.1768	4.5437	1.0927	5.6698	3.0809	2.5227	4.9495	4.6227	1.7669	6.5973		1.7679	5.9336	5.6641
H13	2.9736	2.1768	4.5437	1.0927	5.6698	2.5227	3.0809	4.6227	4.9495	1.7669	6.5973	1.7679		5.6641	5.9336
H14	2.9736	4.5437	2.1768	5.6698	1.0927	4.6227	4.9495	2.5227	3.0809	6.5973	1.7669	5.9336	5.6641		1.7679
H15	2.9736	4.5437	2.1768	5.6698	1.0927	4.9495	4.6227	3.0809	2.5227	6.5973	1.7669	5.6641	5.9336	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.407	S1	C2	H6	108.676
S1	C2	H7	108.676	S1	C3	C5	110.407
S1	C3	H8	108.676	S1	C3	H9	108.676
C2	S1	C3	99.749	C2	C4	H10	110.235
C2	C4	H12	111.412	C2	C4	H13	111.412
C3	C5	H11	110.235	C3	C5	H14	111.412
C3	C5	H15	111.412	C4	C2	H6	110.507
C4	C2	H7	110.507	C5	C3	H8	110.507
C5	C3	H9	110.507	H6	C2	H7	107.999
H8	C3	H9	107.999	H10	C4	H12	107.822
H10	C4	H13	107.822	H11	C5	H14	107.822
H11	C5	H15	107.822	H12	C4	H13	107.990
H14	C5	H15	107.990

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

using model chemistry: B3LYP/6-311G*

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	0.127	-0.321
2	C	-0.544	0.024
3	C	-0.544	0.024
4	C	-0.629	-0.097
5	C	-0.629	-0.097
6	H	0.226	0.052
7	H	0.226	0.048
8	H	0.226	0.052
9	H	0.226	0.048
10	H	0.213	0.022
11	H	0.213	0.022
12	H	0.222	0.057
13	H	0.222	0.055
14	H	0.222	0.055
15	H	0.222	0.057

	x	y	z	Total
	0.000	0.000	-1.727	1.727
CHELPG
AIM
ESP	0.020	0.000	-1.632	1.632

<r²>	228.567
(<r²>)^1/2	15.118

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

using model chemistry: B3LYP/6-311G*

States and conformations

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