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	hartrees
Energy at 0K	-556.659538
Energy at 298.15K	-556.670097
Nuclear repulsion energy	233.649700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	2991	44.66
2	A₁	3063	2923	0.01
3	A₁	3059	2919	70.57
4	A₁	1526	1456	6.80
5	A₁	1510	1441	0.01
6	A₁	1431	1366	2.68
7	A₁	1340	1279	17.04
8	A₁	1118	1067	0.24
9	A₁	1017	970	3.57
10	A₁	710	677	0.03
11	A₁	334	318	1.04
12	A₁	137	131	0.27
13	A₂	3145	3001	0.00
14	A₂	3106	2964	0.00
15	A₂	1515	1446	0.00
16	A₂	1280	1222	0.00
17	A₂	1051	1003	0.00
18	A₂	792	756	0.00
19	A₂	253	242	0.00
20	A₂	82	78	0.00
21	B₁	3144	3001	68.51
22	B₁	3101	2960	21.83
23	B₁	1515	1446	22.35
24	B₁	1288	1229	0.39
25	B₁	1076	1027	1.39
26	B₁	813	776	14.41
27	B₁	250	239	0.21
28	B₁	57	54	0.99
29	B₂	3135	2992	14.23
30	B₂	3062	2923	57.17
31	B₂	3060	2920	0.33
32	B₂	1525	1455	1.10
33	B₂	1501	1433	7.59
34	B₂	1428	1363	7.74
35	B₂	1299	1240	43.61
36	B₂	1069	1021	3.44
37	B₂	1011	965	6.25
38	B₂	710	677	1.47
39	B₂	337	322	1.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.556
C2	0.000	1.390	-0.617
C3	0.000	-1.390	-0.617
C4	0.000	2.709	0.133
C5	0.000	-2.709	0.133
H6	0.884	1.313	-1.255
H7	-0.884	1.313	-1.255
H8	0.884	-1.313	-1.255
H9	-0.884	-1.313	-1.255
H10	0.000	3.545	-0.570
H11	0.000	-3.545	-0.570
H12	-0.883	2.806	0.768
H13	0.883	2.806	0.768
H14	0.883	-2.806	0.768
H15	-0.883	-2.806	0.768

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8187	1.8187	2.7421	2.7421	2.4053	2.4053	2.4053	2.4053	3.7199	3.7199	2.9489	2.9489	2.9489	2.9489
C2	1.8187		2.7796	1.5180	4.1672	1.0930	1.0930	2.9142	2.9142	2.1562	4.9355	2.1685	2.1685	4.5055	4.5055
C3	1.8187	2.7796		4.1672	1.5180	2.9142	2.9142	1.0930	1.0930	4.9355	2.1562	4.5055	4.5055	2.1685	2.1685
C4	2.7421	1.5180	4.1672		5.4186	2.1587	2.1587	4.3459	4.3459	1.0924	6.2942	1.0916	1.0916	5.6210	5.6210
C5	2.7421	4.1672	1.5180	5.4186		4.3459	4.3459	2.1587	2.1587	6.2942	1.0924	5.6210	5.6210	1.0916	1.0916
H6	2.4053	1.0930	2.9142	2.1587	4.3459		1.7679	2.6256	3.1653	2.4973	4.9855	3.0731	2.5144	4.5885	4.9170
H7	2.4053	1.0930	2.9142	2.1587	4.3459	1.7679		3.1653	2.6256	2.4973	4.9855	2.5144	3.0731	4.9170	4.5885
H8	2.4053	2.9142	1.0930	4.3459	2.1587	2.6256	3.1653		1.7679	4.9855	2.4973	4.9170	4.5885	2.5144	3.0731
H9	2.4053	2.9142	1.0930	4.3459	2.1587	3.1653	2.6256	1.7679		4.9855	2.4973	4.5885	4.9170	3.0731	2.5144
H10	3.7199	2.1562	4.9355	1.0924	6.2942	2.4973	2.4973	4.9855	4.9855		7.0910	1.7653	1.7653	6.5502	6.5502
H11	3.7199	4.9355	2.1562	6.2942	1.0924	4.9855	4.9855	2.4973	2.4973	7.0910		6.5502	6.5502	1.7653	1.7653
H12	2.9489	2.1685	4.5055	1.0916	5.6210	3.0731	2.5144	4.9170	4.5885	1.7653	6.5502		1.7660	5.8825	5.6111
H13	2.9489	2.1685	4.5055	1.0916	5.6210	2.5144	3.0731	4.5885	4.9170	1.7653	6.5502	1.7660		5.6111	5.8825
H14	2.9489	4.5055	2.1685	5.6210	1.0916	4.5885	4.9170	2.5144	3.0731	6.5502	1.7653	5.8825	5.6111		1.7660
H15	2.9489	4.5055	2.1685	5.6210	1.0916	4.9170	4.5885	3.0731	2.5144	6.5502	1.7653	5.6111	5.8825	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.206	S1	C2	H6	108.833
S1	C2	H7	108.833	S1	C3	C5	110.206
S1	C3	H8	108.833	S1	C3	H9	108.833
C2	S1	C3	99.669	C2	C4	H10	110.319
C2	C4	H12	111.349	C2	C4	H13	111.349
C3	C5	H11	110.319	C3	C5	H14	111.349
C3	C5	H15	111.349	C4	C2	H6	110.482
C4	C2	H7	110.482	C5	C3	H8	110.482
C5	C3	H9	110.482	H6	C2	H7	107.946
H8	C3	H9	107.946	H10	C4	H12	107.853
H10	C4	H13	107.853	H11	C5	H14	107.853
H11	C5	H15	107.853	H12	C4	H13	107.974
H14	C5	H15	107.974

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

using model chemistry: mPW1PW91/6-311G*

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	0.140
2	C	-0.589
3	C	-0.589
4	C	-0.674
5	C	-0.674
6	H	0.244
7	H	0.244
8	H	0.244
9	H	0.244
10	H	0.230
11	H	0.230
12	H	0.238
13	H	0.238
14	H	0.238
15	H	0.238

<r²>	225.017
(<r²>)^1/2	15.001

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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