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	hartrees
Energy at 0K	-556.308580
Energy at 298.15K	-556.318900
Nuclear repulsion energy	232.391716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3018	32.79
2	A₁	2971	2950	4.23
3	A₁	2957	2937	59.12
4	A₁	1453	1443	4.39
5	A₁	1436	1426	0.01
6	A₁	1358	1349	3.28
7	A₁	1256	1247	4.94
8	A₁	1067	1059	0.14
9	A₁	972	965	3.56
10	A₁	674	669	0.02
11	A₁	318	316	0.63
12	A₁	129	128	0.27
13	A₂	3046	3025	0.00
14	A₂	3000	2980	0.00
15	A₂	1440	1430	0.00
16	A₂	1218	1209	0.00
17	A₂	992	985	0.00
18	A₂	759	754	0.00
19	A₂	234	232	0.00
20	A₂	81	81	0.00
21	B₁	3045	3024	49.35
22	B₁	2993	2973	21.54
23	B₁	1439	1429	17.65
24	B₁	1221	1213	0.03
25	B₁	1013	1006	0.03
26	B₁	775	770	7.93
27	B₁	230	229	0.28
28	B₁	50	50	0.75
29	B₂	3039	3018	9.86
30	B₂	2971	2950	47.74
31	B₂	2959	2939	3.72
32	B₂	1453	1443	0.93
33	B₂	1430	1420	7.28
34	B₂	1357	1348	3.67
35	B₂	1221	1213	45.27
36	B₂	1020	1013	1.82
37	B₂	968	961	8.17
38	B₂	674	670	1.14
39	B₂	320	318	1.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.556
C2	0.000	1.400	-0.623
C3	0.000	-1.400	-0.623
C4	0.000	2.722	0.138
C5	0.000	-2.722	0.138
H6	0.891	1.319	-1.264
H7	-0.891	1.319	-1.264
H8	0.891	-1.319	-1.264
H9	-0.891	-1.319	-1.264
H10	0.000	3.567	-0.565
H11	0.000	-3.567	-0.565
H12	-0.889	2.811	0.778
H13	0.889	2.811	0.778
H14	0.889	-2.811	0.778
H15	-0.889	-2.811	0.778

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8304	1.8304	2.7534	2.7534	2.4180	2.4180	2.4180	2.4180	3.7387	3.7387	2.9564	2.9564	2.9564	2.9564
C2	1.8304		2.8006	1.5247	4.1915	1.1004	1.1004	2.9328	2.9328	2.1672	4.9674	2.1775	2.1775	4.5261	4.5261
C3	1.8304	2.8006		4.1915	1.5247	2.9328	2.9328	1.1004	1.1004	4.9674	2.1672	4.5261	4.5261	2.1775	2.1775
C4	2.7534	1.5247	4.1915		5.4430	2.1737	2.1737	4.3691	4.3691	1.0992	6.3274	1.0986	1.0986	5.6398	5.6398
C5	2.7534	4.1915	1.5247	5.4430		4.3691	4.3691	2.1737	2.1737	6.3274	1.0992	5.6398	5.6398	1.0986	1.0986
H6	2.4180	1.1004	2.9328	2.1737	4.3691		1.7813	2.6390	3.1839	2.5165	5.0158	3.0919	2.5285	4.6075	4.9392
H7	2.4180	1.1004	2.9328	2.1737	4.3691	1.7813		3.1839	2.6390	2.5165	5.0158	2.5285	3.0919	4.9392	4.6075
H8	2.4180	2.9328	1.1004	4.3691	2.1737	2.6390	3.1839		1.7813	5.0158	2.5165	4.9392	4.6075	2.5285	3.0919
H9	2.4180	2.9328	1.1004	4.3691	2.1737	3.1839	2.6390	1.7813		5.0158	2.5165	4.6075	4.9392	3.0919	2.5285
H10	3.7387	2.1672	4.9674	1.0992	6.3274	2.5165	2.5165	5.0158	5.0158		7.1335	1.7785	1.7785	6.5778	6.5778
H11	3.7387	4.9674	2.1672	6.3274	1.0992	5.0158	5.0158	2.5165	2.5165	7.1335		6.5778	6.5778	1.7785	1.7785
H12	2.9564	2.1775	4.5261	1.0986	5.6398	3.0919	2.5285	4.9392	4.6075	1.7785	6.5778		1.7775	5.8962	5.6219
H13	2.9564	2.1775	4.5261	1.0986	5.6398	2.5285	3.0919	4.6075	4.9392	1.7785	6.5778	1.7775		5.6219	5.8962
H14	2.9564	4.5261	2.1775	5.6398	1.0986	4.6075	4.9392	2.5285	3.0919	6.5778	1.7785	5.8962	5.6219		1.7775
H15	2.9564	4.5261	2.1775	5.6398	1.0986	4.9392	4.6075	3.0919	2.5285	6.5778	1.7785	5.6219	5.8962	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.968	S1	C2	H6	108.607
S1	C2	H7	108.607	S1	C3	C5	109.968
S1	C3	H8	108.607	S1	C3	H9	108.607
C2	S1	C3	99.817	C2	C4	H10	110.319
C2	C4	H12	111.169	C2	C4	H13	111.169
C3	C5	H11	110.319	C3	C5	H14	111.169
C3	C5	H15	111.169	C4	C2	H6	110.760
C4	C2	H7	110.760	C5	C3	H8	110.760
C5	C3	H9	110.760	H6	C2	H7	108.069
H8	C3	H9	108.069	H10	C4	H12	108.037
H10	C4	H13	108.037	H11	C5	H14	108.037
H11	C5	H15	108.037	H12	C4	H13	107.986
H14	C5	H15	107.986

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.093
2	C	-0.151
3	C	-0.151
4	C	-0.296
5	C	-0.296
6	H	0.094
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.097
11	H	0.097
12	H	0.104
13	H	0.104
14	H	0.104
15	H	0.104

<r²>	227.063
(<r²>)^1/2	15.069

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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