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	hartrees
Energy at 0K	-554.897836
Energy at 298.15K	-554.908676
HF Energy	-554.897836
Nuclear repulsion energy	234.212529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	2924	66.11
2	A₁	3178	2881	46.17
3	A₁	3165	2869	14.14
4	A₁	1621	1469	3.22
5	A₁	1614	1463	0.60
6	A₁	1538	1394	1.37
7	A₁	1440	1305	8.15
8	A₁	1185	1074	0.10
9	A₁	1056	957	3.37
10	A₁	756	686	0.26
11	A₁	353	320	0.62
12	A₁	152	138	0.24
13	A₂	3240	2936	0.00
14	A₂	3210	2910	0.00
15	A₂	1610	1459	0.00
16	A₂	1370	1242	0.00
17	A₂	1122	1017	0.00
18	A₂	839	760	0.00
19	A₂	258	234	0.00
20	A₂	90	82	0.00
21	B₁	3238	2935	100.37
22	B₁	3209	2909	6.49
23	B₁	1610	1459	14.80
24	B₁	1376	1247	0.09
25	B₁	1145	1038	0.04
26	B₁	857	777	4.39
27	B₁	252	228	0.33
28	B₁	66	59	1.04
29	B₂	3225	2923	21.10
30	B₂	3175	2878	10.68
31	B₂	3165	2869	61.06
32	B₂	1619	1468	0.03
33	B₂	1608	1457	8.37
34	B₂	1535	1391	1.12
35	B₂	1406	1274	49.75
36	B₂	1128	1022	2.72
37	B₂	1053	954	2.05
38	B₂	755	684	2.67
39	B₂	362	329	0.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.453
C2	0.000	1.398	-0.623
C3	0.000	-1.398	-0.623
C4	0.000	2.675	0.221
C5	0.000	-2.675	0.221
H6	0.862	1.379	-1.235
H7	-0.862	1.379	-1.235
H8	0.862	-1.379	-1.235
H9	-0.862	-1.379	-1.235
H10	0.000	3.521	-0.419
H11	0.000	-3.521	-0.419
H12	-0.865	2.702	0.841
H13	0.865	2.702	0.841
H14	0.865	-2.702	0.841
H15	-0.865	-2.702	0.841

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7636	1.7636	2.6848	2.6848	2.3439	2.3439	2.3439	2.3439	3.6271	3.6271	2.8634	2.8634	2.8634	2.8634
C2	1.7636		2.7952	1.5306	4.1588	1.0577	1.0577	2.9711	2.9711	2.1331	4.9227	2.1427	2.1427	4.4381	4.4381
C3	1.7636	2.7952		4.1588	1.5306	2.9711	2.9711	1.0577	1.0577	4.9227	2.1331	4.4381	4.4381	2.1427	2.1427
C4	2.6848	1.5306	4.1588		5.3495	2.1313	2.1313	4.3926	4.3926	1.0606	6.2285	1.0643	1.0643	5.4810	5.4810
C5	2.6848	4.1588	1.5306	5.3495		4.3926	4.3926	2.1313	2.1313	6.2285	1.0606	5.4810	5.4810	1.0643	1.0643
H6	2.3439	1.0577	2.9711	2.1313	4.3926		1.7244	2.7577	3.2525	2.4491	5.0416	3.0070	2.4618	4.5786	4.8934
H7	2.3439	1.0577	2.9711	2.1313	4.3926	1.7244		3.2525	2.7577	2.4491	5.0416	2.4618	3.0070	4.8934	4.5786
H8	2.3439	2.9711	1.0577	4.3926	2.1313	2.7577	3.2525		1.7244	5.0416	2.4491	4.8934	4.5786	2.4618	3.0070
H9	2.3439	2.9711	1.0577	4.3926	2.1313	3.2525	2.7577	1.7244		5.0416	2.4491	4.5786	4.8934	3.0070	2.4618
H10	3.6271	2.1331	4.9227	1.0606	6.2285	2.4491	2.4491	5.0416	5.0416		7.0417	1.7333	1.7333	6.4076	6.4076
H11	3.6271	4.9227	2.1331	6.2285	1.0606	5.0416	5.0416	2.4491	2.4491	7.0417		6.4076	6.4076	1.7333	1.7333
H12	2.8634	2.1427	4.4381	1.0643	5.4810	3.0070	2.4618	4.8934	4.5786	1.7333	6.4076		1.7291	5.6739	5.4040
H13	2.8634	2.1427	4.4381	1.0643	5.4810	2.4618	3.0070	4.5786	4.8934	1.7333	6.4076	1.7291		5.4040	5.6739
H14	2.8634	4.4381	2.1427	5.4810	1.0643	4.5786	4.8934	2.4618	3.0070	6.4076	1.7333	5.6739	5.4040		1.7291
H15	2.8634	4.4381	2.1427	5.4810	1.0643	4.8934	4.5786	3.0070	2.4618	6.4076	1.7333	5.4040	5.6739	1.7291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.974	S1	C2	H6	109.821
S1	C2	H7	109.821	S1	C3	C5	108.974
S1	C3	H8	109.821	S1	C3	H9	109.821
C2	S1	C3	104.836	C2	C4	H10	109.475
C2	C4	H12	110.029	C2	C4	H13	110.029
C3	C5	H11	109.475	C3	C5	H14	110.029
C3	C5	H15	110.029	C4	C2	H6	109.503
C4	C2	H7	109.503	C5	C3	H8	109.503
C5	C3	H9	109.503	H6	C2	H7	109.205
H8	C3	H9	109.205	H10	C4	H12	109.320
H10	C4	H13	109.320	H11	C5	H14	109.320
H11	C5	H15	109.320	H12	C4	H13	108.649
H14	C5	H15	108.649

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

using model chemistry: HF/Def2TZVPP

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	-0.091
2	C	-0.068
3	C	-0.068
4	C	-0.175
5	C	-0.175
6	H	0.051
7	H	0.051
8	H	0.051
9	H	0.051
10	H	0.057
11	H	0.057
12	H	0.065
13	H	0.065
14	H	0.065
15	H	0.065

<r²>	225.042
(<r²>)^1/2	15.001

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

using model chemistry: HF/Def2TZVPP

States and conformations

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