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	hartrees
Energy at 0K	-552.587567
Energy at 298.15K	-552.598238
HF Energy	-552.094682
Nuclear repulsion energy	231.832468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3010	26.40
2	A₁	3091	2941	0.88
3	A₁	3088	2937	38.29
4	A₁	1605	1527	5.03
5	A₁	1589	1512	0.02
6	A₁	1496	1424	5.23
7	A₁	1391	1324	9.40
8	A₁	1139	1084	0.12
9	A₁	989	941	4.03
10	A₁	706	671	0.03
11	A₁	341	324	0.94
12	A₁	145	138	0.36
13	A₂	3176	3021	0.00
14	A₂	3136	2984	0.00
15	A₂	1596	1519	0.00
16	A₂	1339	1274	0.00
17	A₂	1109	1055	0.00
18	A₂	830	790	0.00
19	A₂	255	243	0.00
20	A₂	90	86	0.00
21	B₁	3175	3021	42.56
22	B₁	3133	2981	15.68
23	B₁	1596	1518	15.56
24	B₁	1343	1278	0.02
25	B₁	1127	1072	0.00
26	B₁	849	807	10.89
27	B₁	252	240	0.23
28	B₁	57	54	0.97
29	B₂	3164	3010	10.44
30	B₂	3091	2941	29.57
31	B₂	3089	2939	2.95
32	B₂	1605	1527	1.37
33	B₂	1582	1505	14.54
34	B₂	1496	1424	5.04
35	B₂	1360	1294	30.39
36	B₂	1095	1041	9.56
37	B₂	979	931	0.82
38	B₂	703	669	1.02
39	B₂	355	338	1.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.557
C2	0.000	1.393	-0.630
C3	0.000	-1.393	-0.630
C4	0.000	2.735	0.143
C5	0.000	-2.735	0.143
H6	0.890	1.325	-1.265
H7	-0.890	1.325	-1.265
H8	0.890	-1.325	-1.265
H9	-0.890	-1.325	-1.265
H10	0.000	3.572	-0.564
H11	0.000	-3.572	-0.564
H12	-0.889	2.811	0.777
H13	0.889	2.811	0.777
H14	0.889	-2.811	0.777
H15	-0.889	-2.811	0.777

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8301	1.8301	2.7666	2.7666	2.4226	2.4226	2.4226	2.4226	3.7437	3.7437	2.9562	2.9562	2.9562	2.9562
C2	1.8301		2.7852	1.5496	4.1999	1.0954	1.0954	2.9291	2.9291	2.1804	4.9650	2.1863	2.1863	4.5208	4.5208
C3	1.8301	2.7852		4.1999	1.5496	2.9291	2.9291	1.0954	1.0954	4.9650	2.1804	4.5208	4.5208	2.1863	2.1863
C4	2.7666	1.5496	4.1999		5.4709	2.1831	2.1831	4.3888	4.3888	1.0952	6.3469	1.0941	1.0941	5.6527	5.6527
C5	2.7666	4.1999	1.5496	5.4709		4.3888	4.3888	2.1831	2.1831	6.3469	1.0952	5.6527	5.6527	1.0941	1.0941
H6	2.4226	1.0954	2.9291	2.1831	4.3888		1.7796	2.6496	3.1917	2.5167	5.0262	3.0890	2.5253	4.6121	4.9434
H7	2.4226	1.0954	2.9291	2.1831	4.3888	1.7796		3.1917	2.6496	2.5167	5.0262	2.5253	3.0890	4.9434	4.6121
H8	2.4226	2.9291	1.0954	4.3888	2.1831	2.6496	3.1917		1.7796	5.0262	2.5167	4.9434	4.6121	2.5253	3.0890
H9	2.4226	2.9291	1.0954	4.3888	2.1831	3.1917	2.6496	1.7796		5.0262	2.5167	4.6121	4.9434	3.0890	2.5253
H10	3.7437	2.1804	4.9650	1.0952	6.3469	2.5167	2.5167	5.0262	5.0262		7.1439	1.7792	1.7792	6.5823	6.5823
H11	3.7437	4.9650	2.1804	6.3469	1.0952	5.0262	5.0262	2.5167	2.5167	7.1439		6.5823	6.5823	1.7792	1.7792
H12	2.9562	2.1863	4.5208	1.0941	5.6527	3.0890	2.5253	4.9434	4.6121	1.7792	6.5823		1.7784	5.8962	5.6216
H13	2.9562	2.1863	4.5208	1.0941	5.6527	2.5253	3.0890	4.6121	4.9434	1.7792	6.5823	1.7784		5.6216	5.8962
H14	2.9562	4.5208	2.1863	5.6527	1.0941	4.6121	4.9434	2.5253	3.0890	6.5823	1.7792	5.8962	5.6216		1.7784
H15	2.9562	4.5208	2.1863	5.6527	1.0941	4.9434	4.6121	3.0890	2.5253	6.5823	1.7792	5.6216	5.8962	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.611	S1	C2	H6	109.219
S1	C2	H7	109.219	S1	C3	C5	109.611
S1	C3	H8	109.219	S1	C3	H9	109.219
C2	S1	C3	99.096	C2	C4	H10	109.861
C2	C4	H12	110.392	C2	C4	H13	110.392
C3	C5	H11	109.861	C3	C5	H14	110.392
C3	C5	H15	110.392	C4	C2	H6	110.064
C4	C2	H7	110.064	C5	C3	H8	110.064
C5	C3	H9	110.064	H6	C2	H7	108.640
H8	C3	H9	108.640	H10	C4	H12	108.716
H10	C4	H13	108.716	H11	C5	H14	108.716
H11	C5	H15	108.716	H12	C4	H13	108.718
H14	C5	H15	108.718

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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