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	hartrees
Energy at 0K	-556.618444
Energy at 298.15K	-556.628981
Nuclear repulsion energy	233.417544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3006	30.87
2	A₁	3077	2928	1.92
3	A₁	3071	2922	55.79
4	A₁	1521	1447	4.56
5	A₁	1508	1435	0.14
6	A₁	1429	1360	1.59
7	A₁	1332	1267	12.27
8	A₁	1116	1062	0.12
9	A₁	1017	967	3.42
10	A₁	714	680	0.00
11	A₁	333	317	0.97
12	A₁	137	131	0.29
13	A₂	3168	3014	0.00
14	A₂	3125	2974	0.00
15	A₂	1509	1436	0.00
16	A₂	1274	1212	0.00
17	A₂	1046	995	0.00
18	A₂	791	752	0.00
19	A₂	252	240	0.00
20	A₂	80	77	0.00
21	B₁	3167	3014	46.86
22	B₁	3120	2969	20.40
23	B₁	1509	1436	16.60
24	B₁	1280	1218	0.03
25	B₁	1070	1018	0.02
26	B₁	809	769	10.42
27	B₁	249	237	0.25
28	B₁	55	52	0.92
29	B₂	3160	3006	11.13
30	B₂	3077	2928	44.48
31	B₂	3072	2923	2.42
32	B₂	1520	1446	0.90
33	B₂	1499	1427	9.50
34	B₂	1426	1357	5.51
35	B₂	1294	1231	45.10
36	B₂	1068	1016	4.12
37	B₂	1011	962	6.45
38	B₂	716	681	1.00
39	B₂	335	319	1.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.553
C2	0.000	1.392	-0.619
C3	0.000	-1.392	-0.619
C4	0.000	2.712	0.137
C5	0.000	-2.712	0.137
H6	0.885	1.318	-1.258
H7	-0.885	1.318	-1.258
H8	0.885	-1.318	-1.258
H9	-0.885	-1.318	-1.258
H10	0.000	3.549	-0.565
H11	0.000	-3.549	-0.565
H12	-0.884	2.803	0.772
H13	0.884	2.803	0.772
H14	0.884	-2.803	0.772
H15	-0.884	-2.803	0.772

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8200	1.8200	2.7438	2.7438	2.4089	2.4089	2.4089	2.4089	3.7216	3.7216	2.9477	2.9477	2.9477	2.9477
C2	1.8200		2.7849	1.5207	4.1735	1.0944	1.0944	2.9223	2.9223	2.1576	4.9422	2.1695	2.1695	4.5079	4.5079
C3	1.8200	2.7849		4.1735	1.5207	2.9223	2.9223	1.0944	1.0944	4.9422	2.1576	4.5079	4.5079	2.1695	2.1695
C4	2.7438	1.5207	4.1735		5.4241	2.1618	2.1618	4.3558	4.3558	1.0930	6.3008	1.0925	1.0925	5.6219	5.6219
C5	2.7438	4.1735	1.5207	5.4241		4.3558	4.3558	2.1618	2.1618	6.3008	1.0930	5.6219	5.6219	1.0925	1.0925
H6	2.4089	1.0944	2.9223	2.1618	4.3558		1.7697	2.6363	3.1751	2.4983	4.9956	3.0755	2.5158	4.5946	4.9234
H7	2.4089	1.0944	2.9223	2.1618	4.3558	1.7697		3.1751	2.6363	2.4983	4.9956	2.5158	3.0755	4.9234	4.5946
H8	2.4089	2.9223	1.0944	4.3558	2.1618	2.6363	3.1751		1.7697	4.9956	2.4983	4.9234	4.5946	2.5158	3.0755
H9	2.4089	2.9223	1.0944	4.3558	2.1618	3.1751	2.6363	1.7697		4.9956	2.4983	4.5946	4.9234	3.0755	2.5158
H10	3.7216	2.1576	4.9422	1.0930	6.3008	2.4983	2.4983	4.9956	4.9956		7.0988	1.7685	1.7685	6.5520	6.5520
H11	3.7216	4.9422	2.1576	6.3008	1.0930	4.9956	4.9956	2.4983	2.4983	7.0988		6.5520	6.5520	1.7685	1.7685
H12	2.9477	2.1695	4.5079	1.0925	5.6219	3.0755	2.5158	4.9234	4.5946	1.7685	6.5520		1.7684	5.8791	5.6068
H13	2.9477	2.1695	4.5079	1.0925	5.6219	2.5158	3.0755	4.5946	4.9234	1.7685	6.5520	1.7684		5.6068	5.8791
H14	2.9477	4.5079	2.1695	5.6219	1.0925	4.5946	4.9234	2.5158	3.0755	6.5520	1.7685	5.8791	5.6068		1.7684
H15	2.9477	4.5079	2.1695	5.6219	1.0925	4.9234	4.5946	3.0755	2.5158	6.5520	1.7685	5.6068	5.8791	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.117	S1	C2	H6	108.935
S1	C2	H7	108.935	S1	C3	C5	110.117
S1	C3	H8	108.935	S1	C3	H9	108.935
C2	S1	C3	99.828	C2	C4	H10	110.207
C2	C4	H12	111.188	C2	C4	H13	111.188
C3	C5	H11	110.207	C3	C5	H14	111.188
C3	C5	H15	111.188	C4	C2	H6	110.453
C4	C2	H7	110.453	C5	C3	H8	110.453
C5	C3	H9	110.453	H6	C2	H7	107.893
H8	C3	H9	107.893	H10	C4	H12	108.036
H10	C4	H13	108.036	H11	C5	H14	108.036
H11	C5	H15	108.036	H12	C4	H13	108.065
H14	C5	H15	108.065

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

using model chemistry: mPW1PW91/6-31G**

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	0.104
2	C	-0.397
3	C	-0.397
4	C	-0.411
5	C	-0.411
6	H	0.156
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.139
11	H	0.139
12	H	0.152
13	H	0.152
14	H	0.152
15	H	0.152

<r²>	224.892
(<r²>)^1/2	14.996

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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