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	hartrees
Energy at 0K	-554.843912
Energy at 298.15K	-554.854750
Nuclear repulsion energy	232.906938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	2949	65.34
2	A₁	3190	2905	52.01
3	A₁	3171	2887	10.66
4	A₁	1598	1455	3.68
5	A₁	1592	1450	0.27
6	A₁	1520	1384	0.93
7	A₁	1426	1298	9.77
8	A₁	1180	1074	0.14
9	A₁	1061	966	3.73
10	A₁	747	680	0.41
11	A₁	352	320	0.74
12	A₁	152	138	0.29
13	A₂	3256	2965	0.00
14	A₂	3230	2941	0.00
15	A₂	1588	1446	0.00
16	A₂	1359	1237	0.00
17	A₂	1110	1011	0.00
18	A₂	830	756	0.00
19	A₂	262	239	0.00
20	A₂	86	79	0.00
21	B₁	3254	2963	98.61
22	B₁	3229	2940	2.55
23	B₁	1587	1445	14.64
24	B₁	1365	1243	0.06
25	B₁	1134	1032	0.01
26	B₁	849	773	4.44
27	B₁	258	235	0.28
28	B₁	62	57	1.02
29	B₂	3239	2949	20.11
30	B₂	3187	2902	9.52
31	B₂	3170	2887	65.57
32	B₂	1597	1454	0.00
33	B₂	1585	1443	7.18
34	B₂	1516	1381	2.11
35	B₂	1389	1265	56.25
36	B₂	1125	1025	1.84
37	B₂	1057	962	3.54
38	B₂	747	680	4.55
39	B₂	363	331	0.99

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.553
C2	0.000	1.400	-0.616
C3	0.000	-1.400	-0.616
C4	0.000	2.727	0.136
C5	0.000	-2.727	0.136
H6	0.883	1.325	-1.250
H7	-0.883	1.325	-1.250
H8	0.883	-1.325	-1.250
H9	-0.883	-1.325	-1.250
H10	0.000	3.555	-0.574
H11	0.000	-3.555	-0.574
H12	-0.884	2.820	0.767
H13	0.884	2.820	0.767
H14	0.884	-2.820	0.767
H15	-0.884	-2.820	0.767

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8243	1.8243	2.7586	2.7586	2.4053	2.4053	2.4053	2.4053	3.7296	3.7296	2.9630	2.9630	2.9630	2.9630
C2	1.8243		2.8005	1.5248	4.1950	1.0895	1.0895	2.9338	2.9338	2.1553	4.9556	2.1702	2.1702	4.5283	4.5283
C3	1.8243	2.8005		4.1950	1.5248	2.9338	2.9338	1.0895	1.0895	4.9556	2.1553	4.5283	4.5283	2.1702	2.1702
C4	2.7586	1.5248	4.1950		5.4536	2.1598	2.1598	4.3720	4.3720	1.0908	6.3219	1.0899	1.0899	5.6523	5.6523
C5	2.7586	4.1950	1.5248	5.4536		4.3720	4.3720	2.1598	2.1598	6.3219	1.0908	5.6523	5.6523	1.0899	1.0899
H6	2.4053	1.0895	2.9338	2.1598	4.3720		1.7662	2.6496	3.1843	2.4921	5.0050	3.0699	2.5106	4.6095	4.9365
H7	2.4053	1.0895	2.9338	2.1598	4.3720	1.7662		3.1843	2.6496	2.4921	5.0050	2.5106	3.0699	4.9365	4.6095
H8	2.4053	2.9338	1.0895	4.3720	2.1598	2.6496	3.1843		1.7662	5.0050	2.4921	4.9365	4.6095	2.5106	3.0699
H9	2.4053	2.9338	1.0895	4.3720	2.1598	3.1843	2.6496	1.7662		5.0050	2.4921	4.6095	4.9365	3.0699	2.5106
H10	3.7296	2.1553	4.9556	1.0908	6.3219	2.4921	2.4921	5.0050	5.0050		7.1103	1.7662	1.7662	6.5745	6.5745
H11	3.7296	4.9556	2.1553	6.3219	1.0908	5.0050	5.0050	2.4921	2.4921	7.1103		6.5745	6.5745	1.7662	1.7662
H12	2.9630	2.1702	4.5283	1.0899	5.6523	3.0699	2.5106	4.9365	4.6095	1.7662	6.5745		1.7671	5.9106	5.6403
H13	2.9630	2.1702	4.5283	1.0899	5.6523	2.5106	3.0699	4.6095	4.9365	1.7662	6.5745	1.7671		5.6403	5.9106
H14	2.9630	4.5283	2.1702	5.6523	1.0899	4.6095	4.9365	2.5106	3.0699	6.5745	1.7662	5.9106	5.6403		1.7671
H15	2.9630	4.5283	2.1702	5.6523	1.0899	4.9365	4.6095	3.0699	2.5106	6.5745	1.7662	5.6403	5.9106	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.594	S1	C2	H6	108.638
S1	C2	H7	108.638	S1	C3	C5	110.594
S1	C3	H8	108.638	S1	C3	H9	108.638
C2	S1	C3	100.273	C2	C4	H10	109.865
C2	C4	H12	111.107	C2	C4	H13	111.107
C3	C5	H11	109.865	C3	C5	H14	111.107
C3	C5	H15	111.107	C4	C2	H6	110.305
C4	C2	H7	110.305	C5	C3	H8	110.305
C5	C3	H9	110.305	H6	C2	H7	108.300
H8	C3	H9	108.300	H10	C4	H12	108.173
H10	C4	H13	108.173	H11	C5	H14	108.173
H11	C5	H15	108.173	H12	C4	H13	108.316
H14	C5	H15	108.316

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

using model chemistry: HF/aug-cc-pVDZ

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	0.308
2	C	-0.124
3	C	-0.124
4	C	0.412
5	C	0.412
6	H	-0.139
7	H	-0.139
8	H	-0.139
9	H	-0.139
10	H	-0.039
11	H	-0.039
12	H	-0.062
13	H	-0.062
14	H	-0.062
15	H	-0.062

<r²>	227.233
(<r²>)^1/2	15.074

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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