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	hartrees
Energy at 0K	-553.686385
Energy at 298.15K	-553.696586
Nuclear repulsion energy	225.732184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	3020	43.13
2	A₁	3001	2984	30.59
3	A₁	2979	2962	1.63
4	A₁	1536	1527	5.47
5	A₁	1504	1496	0.01
6	A₁	1425	1418	6.15
7	A₁	1290	1283	12.25
8	A₁	1077	1071	0.28
9	A₁	953	948	4.43
10	A₁	610	607	0.18
11	A₁	299	297	1.13
12	A₁	124	124	0.49
13	A₂	3068	3051	0.00
14	A₂	3040	3024	0.00
15	A₂	1525	1517	0.00
16	A₂	1266	1259	0.00
17	A₂	1016	1011	0.00
18	A₂	778	774	0.00
19	A₂	238	236	0.00
20	A₂	63	62	0.00
21	B₁	3067	3050	73.67
22	B₁	3040	3023	0.26
23	B₁	1525	1516	15.58
24	B₁	1271	1264	0.43
25	B₁	1031	1025	0.28
26	B₁	796	792	13.37
27	B₁	237	236	0.12
28	B₁	37	37	0.91
29	B₂	3037	3021	5.96
30	B₂	3001	2984	0.43
31	B₂	2979	2962	45.93
32	B₂	1535	1527	1.66
33	B₂	1498	1490	10.09
34	B₂	1425	1418	4.16
35	B₂	1251	1244	68.61
36	B₂	1036	1030	9.06
37	B₂	948	942	8.28
38	B₂	591	588	7.17
39	B₂	325	323	1.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.598
C2	0.000	1.471	-0.660
C3	0.000	-1.471	-0.660
C4	0.000	2.798	0.130
C5	0.000	-2.798	0.130
H6	0.901	1.373	-1.284
H7	-0.901	1.373	-1.284
H8	0.901	-1.373	-1.284
H9	-0.901	-1.373	-1.284
H10	0.000	3.651	-0.571
H11	0.000	-3.651	-0.571
H12	-0.895	2.870	0.768
H13	0.895	2.870	0.768
H14	0.895	-2.870	0.768
H15	-0.895	-2.870	0.768

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9356	1.9356	2.8371	2.8371	2.4981	2.4981	2.4981	2.4981	3.8336	3.8336	3.0113	3.0113	3.0113	3.0113
C2	1.9356		2.9414	1.5448	4.3413	1.1000	1.1000	3.0477	3.0477	2.1822	5.1225	2.1909	2.1909	4.6567	4.6567
C3	1.9356	2.9414		4.3413	1.5448	3.0477	3.0477	1.1000	1.1000	5.1225	2.1822	4.6567	4.6567	2.1909	2.1909
C4	2.8371	1.5448	4.3413		5.5963	2.2003	2.2003	4.4957	4.4957	1.1037	6.4871	1.1015	1.1015	5.7740	5.7740
C5	2.8371	4.3413	1.5448	5.5963		4.4957	4.4957	2.2003	2.2003	6.4871	1.1037	5.7740	5.7740	1.1015	1.1015
H6	2.4981	1.1000	3.0477	2.2003	4.4957		1.8011	2.7464	3.2843	2.5512	5.1540	3.1108	2.5405	4.7138	5.0441
H7	2.4981	1.1000	3.0477	2.2003	4.4957	1.8011		3.2843	2.7464	2.5512	5.1540	2.5405	3.1108	5.0441	4.7138
H8	2.4981	3.0477	1.1000	4.4957	2.2003	2.7464	3.2843		1.8011	5.1540	2.5512	5.0441	4.7138	2.5405	3.1108
H9	2.4981	3.0477	1.1000	4.4957	2.2003	3.2843	2.7464	1.8011		5.1540	2.5512	4.7138	5.0441	3.1108	2.5405
H10	3.8336	2.1822	5.1225	1.1037	6.4871	2.5512	2.5512	5.1540	5.1540		7.3021	1.7897	1.7897	6.7172	6.7172
H11	3.8336	5.1225	2.1822	6.4871	1.1037	5.1540	5.1540	2.5512	2.5512	7.3021		6.7172	6.7172	1.7897	1.7897
H12	3.0113	2.1909	4.6567	1.1015	5.7740	3.1108	2.5405	5.0441	4.7138	1.7897	6.7172		1.7895	6.0129	5.7405
H13	3.0113	2.1909	4.6567	1.1015	5.7740	2.5405	3.1108	4.7138	5.0441	1.7897	6.7172	1.7895		5.7405	6.0129
H14	3.0113	4.6567	2.1909	5.7740	1.1015	4.7138	5.0441	2.5405	3.1108	6.7172	1.7897	6.0129	5.7405		1.7895
H15	3.0113	4.6567	2.1909	5.7740	1.1015	5.0441	4.7138	3.1108	2.5405	6.7172	1.7897	5.7405	6.0129	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.686	S1	C2	H6	107.548
S1	C2	H7	107.548	S1	C3	C5	108.686
S1	C3	H8	107.548	S1	C3	H9	107.548
C2	S1	C3	98.897	C2	C4	H10	109.840
C2	C4	H12	110.653	C2	C4	H13	110.653
C3	C5	H11	109.840	C3	C5	H14	110.653
C3	C5	H15	110.653	C4	C2	H6	111.490
C4	C2	H7	111.490	C5	C3	H8	111.490
C5	C3	H9	111.490	H6	C2	H7	109.909
H8	C3	H9	109.909	H10	C4	H12	108.499
H10	C4	H13	108.499	H11	C5	H14	108.499
H11	C5	H15	108.499	H12	C4	H13	108.637
H14	C5	H15	108.637

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

using model chemistry: BLYP/3-21G

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	0.194
2	C	-0.560
3	C	-0.560
4	C	-0.526
5	C	-0.526
6	H	0.205
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.186
11	H	0.186
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.196

<r²>	239.034
(<r²>)^1/2	15.461

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

using model chemistry: BLYP/3-21G

States and conformations

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