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	hartrees
Energy at 0K	-556.553976
Energy at 298.15K	-556.564468
Nuclear repulsion energy	232.793411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3007	35.52
2	A₁	3054	2932	0.57
3	A₁	3048	2927	65.31
4	A₁	1505	1445	6.01
5	A₁	1492	1432	0.00
6	A₁	1415	1359	2.28
7	A₁	1320	1267	13.53
8	A₁	1105	1060	0.22
9	A₁	1006	966	3.73
10	A₁	703	675	0.01
11	A₁	330	317	0.94
12	A₁	136	131	0.25
13	A₂	3142	3017	0.00
14	A₂	3101	2977	0.00
15	A₂	1494	1435	0.00
16	A₂	1260	1210	0.00
17	A₂	1036	995	0.00
18	A₂	785	754	0.00
19	A₂	249	239	0.00
20	A₂	77	74	0.00
21	B₁	3141	3016	50.00
22	B₁	3095	2971	18.18
23	B₁	1494	1434	21.38
24	B₁	1265	1215	0.01
25	B₁	1058	1016	0.00
26	B₁	803	771	8.65
27	B₁	247	237	0.16
28	B₁	54	52	0.93
29	B₂	3133	3008	10.77
30	B₂	3054	2932	55.42
31	B₂	3050	2928	1.00
32	B₂	1504	1444	1.69
33	B₂	1484	1425	9.22
34	B₂	1412	1356	7.45
35	B₂	1281	1230	46.20
36	B₂	1057	1015	3.09
37	B₂	1001	961	6.81
38	B₂	703	675	1.18
39	B₂	333	320	1.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.554
C2	0.000	1.398	-0.619
C3	0.000	-1.398	-0.619
C4	0.000	2.721	0.137
C5	0.000	-2.721	0.137
H6	0.887	1.324	-1.260
H7	-0.887	1.324	-1.260
H8	0.887	-1.324	-1.260
H9	-0.887	-1.324	-1.260
H10	0.000	3.558	-0.569
H11	0.000	-3.558	-0.569
H12	-0.886	2.814	0.773
H13	0.886	2.814	0.773
H14	0.886	-2.814	0.773
H15	-0.886	-2.814	0.773

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8252	1.8252	2.7524	2.7524	2.4146	2.4146	2.4146	2.4146	3.7313	3.7313	2.9583	2.9583	2.9583	2.9583
C2	1.8252		2.7956	1.5237	4.1872	1.0962	1.0962	2.9335	2.9335	2.1610	4.9563	2.1745	2.1745	4.5236	4.5236
C3	1.8252	2.7956		4.1872	1.5237	2.9335	2.9335	1.0962	1.0962	4.9563	2.1610	4.5236	4.5236	2.1745	2.1745
C4	2.7524	1.5237	4.1872		5.4411	2.1649	2.1649	4.3699	4.3699	1.0952	6.3183	1.0945	1.0945	5.6411	5.6411
C5	2.7524	4.1872	1.5237	5.4411		4.3699	4.3699	2.1649	2.1649	6.3183	1.0952	5.6411	5.6411	1.0945	1.0945
H6	2.4146	1.0962	2.9335	2.1649	4.3699		1.7736	2.6483	3.1873	2.5010	5.0101	3.0810	2.5200	4.6103	4.9394
H7	2.4146	1.0962	2.9335	2.1649	4.3699	1.7736		3.1873	2.6483	2.5010	5.0101	2.5200	3.0810	4.9394	4.6103
H8	2.4146	2.9335	1.0962	4.3699	2.1649	2.6483	3.1873		1.7736	5.0101	2.5010	4.9394	4.6103	2.5200	3.0810
H9	2.4146	2.9335	1.0962	4.3699	2.1649	3.1873	2.6483	1.7736		5.0101	2.5010	4.6103	4.9394	3.0810	2.5200
H10	3.7313	2.1610	4.9563	1.0952	6.3183	2.5010	2.5010	5.0101	5.0101		7.1165	1.7713	1.7713	6.5720	6.5720
H11	3.7313	4.9563	2.1610	6.3183	1.0952	5.0101	5.0101	2.5010	2.5010	7.1165		6.5720	6.5720	1.7713	1.7713
H12	2.9583	2.1745	4.5236	1.0945	5.6411	3.0810	2.5200	4.9394	4.6103	1.7713	6.5720		1.7719	5.9006	5.6282
H13	2.9583	2.1745	4.5236	1.0945	5.6411	2.5200	3.0810	4.6103	4.9394	1.7713	6.5720	1.7719		5.6282	5.9006
H14	2.9583	4.5236	2.1745	5.6411	1.0945	4.6103	4.9394	2.5200	3.0810	6.5720	1.7713	5.9006	5.6282		1.7719
H15	2.9583	4.5236	2.1745	5.6411	1.0945	4.9394	4.6103	3.0810	2.5200	6.5720	1.7713	5.6282	5.9006	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.222	S1	C2	H6	108.913
S1	C2	H7	108.913	S1	C3	C5	110.222
S1	C3	H8	108.913	S1	C3	H9	108.913
C2	S1	C3	99.958	C2	C4	H10	110.139
C2	C4	H12	111.255	C2	C4	H13	111.255
C3	C5	H11	110.139	C3	C5	H14	111.255
C3	C5	H15	111.255	C4	C2	H6	110.378
C4	C2	H7	110.378	C5	C3	H8	110.378
C5	C3	H9	110.378	H6	C2	H7	107.984
H8	C3	H9	107.984	H10	C4	H12	107.988
H10	C4	H13	107.988	H11	C5	H14	107.988
H11	C5	H15	107.988	H12	C4	H13	108.090
H14	C5	H15	108.090

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

using model chemistry: B3PW91/6-31+G**

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	-0.084
2	C	-0.192
3	C	-0.192
4	C	-0.660
5	C	-0.660
6	H	0.183
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.169
11	H	0.169
12	H	0.179
13	H	0.179
14	H	0.179
15	H	0.179

<r²>	226.587
(<r²>)^1/2	15.053

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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