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	hartrees
Energy at 0K	-556.576052
Energy at 298.15K	-556.586524
Nuclear repulsion energy	233.703345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3010	31.32
2	A₁	3070	2931	2.60
3	A₁	3062	2923	56.49
4	A₁	1512	1444	3.94
5	A₁	1499	1431	0.30
6	A₁	1418	1354	1.41
7	A₁	1318	1258	11.39
8	A₁	1109	1058	0.19
9	A₁	1009	964	3.26
10	A₁	708	676	0.02
11	A₁	328	313	0.95
12	A₁	131	125	0.25
13	A₂	3160	3017	0.00
14	A₂	3116	2975	0.00
15	A₂	1500	1432	0.00
16	A₂	1263	1206	0.00
17	A₂	1036	990	0.00
18	A₂	784	749	0.00
19	A₂	249	238	0.00
20	A₂	79	75	0.00
21	B₁	3159	3016	47.86
22	B₁	3110	2970	22.05
23	B₁	1500	1432	15.72
24	B₁	1268	1210	0.01
25	B₁	1059	1011	0.02
26	B₁	802	765	9.86
27	B₁	246	235	0.25
28	B₁	52	50	0.84
29	B₂	3152	3010	11.50
30	B₂	3070	2931	44.51
31	B₂	3064	2925	2.40
32	B₂	1512	1443	0.79
33	B₂	1490	1423	9.32
34	B₂	1415	1351	4.23
35	B₂	1281	1223	47.25
36	B₂	1061	1013	3.56
37	B₂	1004	959	6.52
38	B₂	710	678	1.09
39	B₂	328	313	1.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.555
C2	0.000	1.388	-0.618
C3	0.000	-1.388	-0.618
C4	0.000	2.708	0.135
C5	0.000	-2.708	0.135
H6	0.884	1.313	-1.258
H7	-0.884	1.313	-1.258
H8	0.884	-1.313	-1.258
H9	-0.884	-1.313	-1.258
H10	0.000	3.545	-0.567
H11	0.000	-3.545	-0.567
H12	-0.884	2.799	0.770
H13	0.884	2.799	0.770
H14	0.884	-2.799	0.770
H15	-0.884	-2.799	0.770

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8177	1.8177	2.7400	2.7400	2.4066	2.4066	2.4066	2.4066	3.7180	3.7180	2.9426	2.9426	2.9426	2.9426
C2	1.8177		2.7764	1.5196	4.1647	1.0940	1.0940	2.9130	2.9130	2.1572	4.9333	2.1677	2.1677	4.4987	4.4987
C3	1.8177	2.7764		4.1647	1.5196	2.9130	2.9130	1.0940	1.0940	4.9333	2.1572	4.4987	4.4987	2.1677	2.1677
C4	2.7400	1.5196	4.1647		5.4153	2.1610	2.1610	4.3458	4.3458	1.0925	6.2917	1.0921	1.0921	5.6127	5.6127
C5	2.7400	4.1647	1.5196	5.4153		4.3458	4.3458	2.1610	2.1610	6.2917	1.0925	5.6127	5.6127	1.0921	1.0921
H6	2.4066	1.0940	2.9130	2.1610	4.3458		1.7689	2.6252	3.1656	2.4985	4.9854	3.0739	2.5143	4.5842	4.9135
H7	2.4066	1.0940	2.9130	2.1610	4.3458	1.7689		3.1656	2.6252	2.4985	4.9854	2.5143	3.0739	4.9135	4.5842
H8	2.4066	2.9130	1.0940	4.3458	2.1610	2.6252	3.1656		1.7689	4.9854	2.4985	4.9135	4.5842	2.5143	3.0739
H9	2.4066	2.9130	1.0940	4.3458	2.1610	3.1656	2.6252	1.7689		4.9854	2.4985	4.5842	4.9135	3.0739	2.5143
H10	3.7180	2.1572	4.9333	1.0925	6.2917	2.4985	2.4985	4.9854	4.9854		7.0895	1.7680	1.7680	6.5426	6.5426
H11	3.7180	4.9333	2.1572	6.2917	1.0925	4.9854	4.9854	2.4985	2.4985	7.0895		6.5426	6.5426	1.7680	1.7680
H12	2.9426	2.1677	4.4987	1.0921	5.6127	3.0739	2.5143	4.9135	4.5842	1.7680	6.5426		1.7676	5.8695	5.5970
H13	2.9426	2.1677	4.4987	1.0921	5.6127	2.5143	3.0739	4.5842	4.9135	1.7680	6.5426	1.7676		5.5970	5.8695
H14	2.9426	4.4987	2.1677	5.6127	1.0921	4.5842	4.9135	2.5143	3.0739	6.5426	1.7680	5.8695	5.5970		1.7676
H15	2.9426	4.4987	2.1677	5.6127	1.0921	4.9135	4.5842	3.0739	2.5143	6.5426	1.7680	5.5970	5.8695	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.053	S1	C2	H6	108.938
S1	C2	H7	108.938	S1	C3	C5	110.053
S1	C3	H8	108.938	S1	C3	H9	108.938
C2	S1	C3	99.587	C2	C4	H10	110.274
C2	C4	H12	111.142	C2	C4	H13	111.142
C3	C5	H11	110.274	C3	C5	H14	111.142
C3	C5	H15	111.142	C4	C2	H6	110.486
C4	C2	H7	110.486	C5	C3	H8	110.486
C5	C3	H9	110.486	H6	C2	H7	107.886
H8	C3	H9	107.886	H10	C4	H12	108.053
H10	C4	H13	108.053	H11	C5	H14	108.053
H11	C5	H15	108.053	H12	C4	H13	108.057
H14	C5	H15	108.057

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

using model chemistry: B1B95/6-31G**

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
1	S	0.098
2	C	-0.373
3	C	-0.373
4	C	-0.377
5	C	-0.377
6	H	0.145
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.128
11	H	0.128
12	H	0.141
13	H	0.141
14	H	0.141
15	H	0.141

<r²>	224.238
(<r²>)^1/2	14.975

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

using model chemistry: B1B95/6-31G**

States and conformations

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