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	hartrees
Energy at 0K	-556.508474
Energy at 298.15K	-556.518928
HF Energy	-556.508474
Nuclear repulsion energy	233.485296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	2994	27.44
2	A₁	3085	2922	42.80
3	A₁	3085	2921	6.77
4	A₁	1534	1453	3.55
5	A₁	1521	1440	0.61
6	A₁	1438	1362	1.71
7	A₁	1339	1268	12.66
8	A₁	1121	1061	0.46
9	A₁	1023	968	2.55
10	A₁	725	687	0.02
11	A₁	337	320	0.87
12	A₁	135	128	0.27
13	A₂	3172	3004	0.00
14	A₂	3136	2969	0.00
15	A₂	1526	1445	0.00
16	A₂	1275	1208	0.00
17	A₂	1048	992	0.00
18	A₂	788	746	0.00
19	A₂	240	227	0.00
20	A₂	67	64	0.00
21	B₁	3171	3003	43.80
22	B₁	3131	2965	17.89
23	B₁	1525	1444	16.19
24	B₁	1281	1213	0.00
25	B₁	1070	1013	0.12
26	B₁	806	764	8.10
27	B₁	235	223	0.33
28	B₁	43	40	0.81
29	B₂	3162	2994	10.30
30	B₂	3087	2924	0.34
31	B₂	3084	2921	41.76
32	B₂	1534	1452	0.65
33	B₂	1512	1432	10.75
34	B₂	1435	1358	4.38
35	B₂	1300	1231	49.64
36	B₂	1075	1018	3.57
37	B₂	1016	962	4.87
38	B₂	730	691	1.09
39	B₂	339	321	1.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.556
C2	0.000	1.387	-0.623
C3	0.000	-1.387	-0.623
C4	0.000	2.708	0.138
C5	0.000	-2.708	0.138
H6	0.886	1.312	-1.262
H7	-0.886	1.312	-1.262
H8	0.886	-1.312	-1.262
H9	-0.886	-1.312	-1.262
H10	0.000	3.549	-0.560
H11	0.000	-3.549	-0.560
H12	-0.886	2.790	0.774
H13	0.886	2.790	0.774
H14	0.886	-2.790	0.774
H15	-0.886	-2.790	0.774

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8207	1.8207	2.7396	2.7396	2.4107	2.4107	2.4107	2.4107	3.7208	3.7208	2.9355	2.9355	2.9355	2.9355
C2	1.8207		2.7746	1.5240	4.1650	1.0951	1.0951	2.9119	2.9119	2.1630	4.9371	2.1691	2.1691	4.4932	4.4932
C3	1.8207	2.7746		4.1650	1.5240	2.9119	2.9119	1.0951	1.0951	4.9371	2.1630	4.4932	4.4932	2.1691	2.1691
C4	2.7396	1.5240	4.1650		5.4151	2.1664	2.1664	4.3476	4.3476	1.0937	6.2958	1.0936	1.0936	5.6049	5.6049
C5	2.7396	4.1650	1.5240	5.4151		4.3476	4.3476	2.1664	2.1664	6.2958	1.0937	5.6049	5.6049	1.0936	1.0936
H6	2.4107	1.0951	2.9119	2.1664	4.3476		1.7725	2.6239	3.1665	2.5068	4.9910	3.0775	2.5162	4.5797	4.9105
H7	2.4107	1.0951	2.9119	2.1664	4.3476	1.7725		3.1665	2.6239	2.5068	4.9910	2.5162	3.0775	4.9105	4.5797
H8	2.4107	2.9119	1.0951	4.3476	2.1664	2.6239	3.1665		1.7725	4.9910	2.5068	4.9105	4.5797	2.5162	3.0775
H9	2.4107	2.9119	1.0951	4.3476	2.1664	3.1665	2.6239	1.7725		4.9910	2.5068	4.5797	4.9105	3.0775	2.5162
H10	3.7208	2.1630	4.9371	1.0937	6.2958	2.5068	2.5068	4.9910	4.9910		7.0987	1.7724	1.7724	6.5388	6.5388
H11	3.7208	4.9371	2.1630	6.2958	1.0937	4.9910	4.9910	2.5068	2.5068	7.0987		6.5388	6.5388	1.7724	1.7724
H12	2.9355	2.1691	4.4932	1.0936	5.6049	3.0775	2.5162	4.9105	4.5797	1.7724	6.5388		1.7714	5.8549	5.5805
H13	2.9355	2.1691	4.4932	1.0936	5.6049	2.5162	3.0775	4.5797	4.9105	1.7724	6.5388	1.7714		5.5805	5.8549
H14	2.9355	4.4932	2.1691	5.6049	1.0936	4.5797	4.9105	2.5162	3.0775	6.5388	1.7724	5.8549	5.5805		1.7714
H15	2.9355	4.4932	2.1691	5.6049	1.0936	4.9105	4.5797	3.0775	2.5162	6.5388	1.7724	5.5805	5.8549	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.673	S1	C2	H6	108.987
S1	C2	H7	108.987	S1	C3	C5	109.673
S1	C3	H8	108.987	S1	C3	H9	108.987
C2	S1	C3	99.273	C2	C4	H10	110.362
C2	C4	H12	110.855	C2	C4	H13	110.855
C3	C5	H11	110.362	C3	C5	H14	110.855
C3	C5	H15	110.855	C4	C2	H6	110.546
C4	C2	H7	110.546	C5	C3	H8	110.546
C5	C3	H9	110.546	H6	C2	H7	108.058
H8	C3	H9	108.058	H10	C4	H12	108.252
H10	C4	H13	108.252	H11	C5	H14	108.252
H11	C5	H15	108.252	H12	C4	H13	108.169
H14	C5	H15	108.169

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

using model chemistry: M06-2X/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	0.098
2	C	-0.442
3	C	-0.442
4	C	-0.495
5	C	-0.495
6	H	0.180
7	H	0.180
8	H	0.180
9	H	0.180
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>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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