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	hartrees
Energy at 0K	-556.258743
Energy at 298.15K	-556.269313
HF Energy	-556.043947
Nuclear repulsion energy	232.749528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3000	36.92
2	A₁	3088	2931	0.58
3	A₁	3082	2925	57.68
4	A₁	1556	1477	2.96
5	A₁	1544	1465	1.13
6	A₁	1461	1387	1.26
7	A₁	1362	1292	12.78
8	A₁	1127	1070	0.19
9	A₁	1020	968	2.98
10	A₁	712	675	0.03
11	A₁	334	317	0.90
12	A₁	141	134	0.27
13	A₂	3172	3010	0.00
14	A₂	3130	2971	0.00
15	A₂	1544	1466	0.00
16	A₂	1298	1232	0.00
17	A₂	1069	1014	0.00
18	A₂	805	764	0.00
19	A₂	256	243	0.00
20	A₂	81	77	0.00
21	B₁	3171	3010	54.96
22	B₁	3126	2967	23.19
23	B₁	1544	1465	14.01
24	B₁	1303	1237	0.00
25	B₁	1092	1036	0.13
26	B₁	822	780	8.28
27	B₁	252	239	0.25
28	B₁	55	52	0.81
29	B₂	3161	3001	12.39
30	B₂	3088	2931	47.32
31	B₂	3083	2926	1.12
32	B₂	1555	1476	0.29
33	B₂	1536	1458	10.91
34	B₂	1459	1385	2.82
35	B₂	1326	1258	52.40
36	B₂	1077	1023	4.56
37	B₂	1017	965	3.61
38	B₂	710	674	1.44
39	B₂	342	324	1.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.560
C2	0.000	1.395	-0.620
C3	0.000	-1.395	-0.620
C4	0.000	2.722	0.133
C5	0.000	-2.722	0.133
H6	0.885	1.320	-1.260
H7	-0.885	1.320	-1.260
H8	0.885	-1.320	-1.260
H9	-0.885	-1.320	-1.260
H10	0.000	3.556	-0.575
H11	0.000	-3.556	-0.575
H12	-0.885	2.814	0.767
H13	0.885	2.814	0.767
H14	0.885	-2.814	0.767
H15	-0.885	-2.814	0.767

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8271	1.8271	2.7551	2.7551	2.4160	2.4160	2.4160	2.4160	3.7325	3.7325	2.9573	2.9573	2.9573	2.9573
C2	1.8271		2.7890	1.5260	4.1846	1.0944	1.0944	2.9255	2.9255	2.1617	4.9505	2.1734	2.1734	4.5190	4.5190
C3	1.8271	2.7890		4.1846	1.5260	2.9255	2.9255	1.0944	1.0944	4.9505	2.1617	4.5190	4.5190	2.1734	2.1734
C4	2.7551	1.5260	4.1846		5.4435	2.1653	2.1653	4.3652	4.3652	1.0937	6.3172	1.0929	1.0929	5.6420	5.6420
C5	2.7551	4.1846	1.5260	5.4435		4.3652	4.3652	2.1653	2.1653	6.3172	1.0937	5.6420	5.6420	1.0929	1.0929
H6	2.4160	1.0944	2.9255	2.1653	4.3652		1.7698	2.6392	3.1777	2.5006	5.0022	3.0782	2.5184	4.6040	4.9325
H7	2.4160	1.0944	2.9255	2.1653	4.3652	1.7698		3.1777	2.6392	2.5006	5.0022	2.5184	3.0782	4.9325	4.6040
H8	2.4160	2.9255	1.0944	4.3652	2.1653	2.6392	3.1777		1.7698	5.0022	2.5006	4.9325	4.6040	2.5184	3.0782
H9	2.4160	2.9255	1.0944	4.3652	2.1653	3.1777	2.6392	1.7698		5.0022	2.5006	4.6040	4.9325	3.0782	2.5184
H10	3.7325	2.1617	4.9505	1.0937	6.3172	2.5006	2.5006	5.0022	5.0022		7.1115	1.7703	1.7703	6.5696	6.5696
H11	3.7325	4.9505	2.1617	6.3172	1.0937	5.0022	5.0022	2.5006	2.5006	7.1115		6.5696	6.5696	1.7703	1.7703
H12	2.9573	2.1734	4.5190	1.0929	5.6420	3.0782	2.5184	4.9325	4.6040	1.7703	6.5696		1.7701	5.9001	5.6283
H13	2.9573	2.1734	4.5190	1.0929	5.6420	2.5184	3.0782	4.6040	4.9325	1.7703	6.5696	1.7701		5.6283	5.9001
H14	2.9573	4.5190	2.1734	5.6420	1.0929	4.6040	4.9325	2.5184	3.0782	6.5696	1.7703	5.9001	5.6283		1.7701
H15	2.9573	4.5190	2.1734	5.6420	1.0929	4.9325	4.6040	3.0782	2.5184	6.5696	1.7703	5.6283	5.9001	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.178	S1	C2	H6	108.986
S1	C2	H7	108.986	S1	C3	C5	110.178
S1	C3	H8	108.986	S1	C3	H9	108.986
C2	S1	C3	99.498	C2	C4	H10	110.120
C2	C4	H12	111.100	C2	C4	H13	111.100
C3	C5	H11	110.120	C3	C5	H14	111.100
C3	C5	H15	111.100	C4	C2	H6	110.360
C4	C2	H7	110.360	C5	C3	H8	110.360
C5	C3	H9	110.360	H6	C2	H7	107.918
H8	C3	H9	107.918	H10	C4	H12	108.123
H10	C4	H13	108.123	H11	C5	H14	108.123
H11	C5	H15	108.123	H12	C4	H13	108.166
H14	C5	H15	108.166

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

using model chemistry: B2PLYP/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	0.096
2	C	-0.422
3	C	-0.422
4	C	-0.475
5	C	-0.475
6	H	0.173
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.160
11	H	0.160
12	H	0.171
13	H	0.171
14	H	0.171
15	H	0.171

<r²>	226.465
(<r²>)^1/2	15.049

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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