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	hartrees
Energy at 0K	-138.331541
Energy at 298.15K	-138.339803
HF Energy	-137.966681
Nuclear repulsion energy	139.160890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2957	72.42
2	A₁	3050	2938	1.33
3	A₁	2551	2457	25.55
4	A₁	1534	1478	2.70
5	A₁	1520	1464	1.59
6	A₁	1379	1329	31.07
7	A₁	1087	1047	4.55
8	A₁	828	797	2.26
9	A₁	767	739	0.21
10	A₁	289	279	0.28
11	A₁	125	120	0.07
12	A₂	3139	3023	0.00
13	A₂	1351	1301	0.00
14	A₂	1143	1101	0.00
15	A₂	874	842	0.00
16	A₂	158	152	0.00
17	A₂	78	75	0.00
18	B₁	3150	3033	65.43
19	B₁	3109	2994	2.89
20	B₁	1323	1274	2.45
21	B₁	1062	1023	3.48
22	B₁	803	773	7.44
23	B₁	134	129	59.44
24	B₁	96	92	1.03
25	B₂	3065	2952	3.73
26	B₂	2551	2457	47.44
27	B₂	1510	1454	1.17
28	B₂	1427	1375	16.88
29	B₂	1306	1258	8.11
30	B₂	1077	1037	0.10
31	B₂	873	841	0.70
32	B₂	663	638	2.06
33	B₂	328	316	10.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.157
C2	0.000	1.275	-0.733
C3	0.000	-1.275	-0.733
H4	0.894	0.000	0.808
H5	-0.894	0.000	0.808
S6	0.000	2.815	0.403
S7	0.000	-2.815	0.403
H8	0.000	3.757	-0.597
H9	0.000	-3.757	-0.597
H10	0.902	1.306	-1.367
H11	-0.902	1.306	-1.367
H12	-0.902	-1.306	-1.367
H13	0.902	-1.306	-1.367

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5548	1.5548	1.1062	1.1062	2.8257	2.8257	3.8322	3.8322	2.2005	2.2005	2.2005	2.2005
C2	1.5548		2.5508	2.1909	2.1909	1.9131	4.2450	2.4857	5.0346	1.1032	1.1032	2.8074	2.8074
C3	1.5548	2.5508		2.1909	2.1909	4.2450	1.9131	5.0346	2.4857	2.8074	2.8074	1.1032	1.1032
H4	1.1062	2.1909	2.1909		1.7879	2.9811	2.9811	4.1099	4.1099	2.5375	3.1087	3.1087	2.5375
H5	1.1062	2.1909	2.1909	1.7879		2.9811	2.9811	4.1099	4.1099	3.1087	2.5375	2.5375	3.1087
S6	2.8257	1.9131	4.2450	2.9811	2.9811		5.6298	1.3741	6.6479	2.4946	2.4946	4.5752	4.5752
S7	2.8257	4.2450	1.9131	2.9811	2.9811	5.6298		6.6479	1.3741	4.5752	4.5752	2.4946	2.4946
H8	3.8322	2.4857	5.0346	4.1099	4.1099	1.3741	6.6479		7.5147	2.7228	2.7228	5.2008	5.2008
H9	3.8322	5.0346	2.4857	4.1099	4.1099	6.6479	1.3741	7.5147		5.2008	5.2008	2.7228	2.7228
H10	2.2005	1.1032	2.8074	2.5375	3.1087	2.4946	4.5752	2.7228	5.2008		1.8038	3.1749	2.6128
H11	2.2005	1.1032	2.8074	3.1087	2.5375	2.4946	4.5752	2.7228	5.2008	1.8038		2.6128	3.1749
H12	2.2005	2.8074	1.1032	3.1087	2.5375	4.5752	2.4946	5.2008	2.7228	3.1749	2.6128		1.8038
H13	2.2005	2.8074	1.1032	2.5375	3.1087	4.5752	2.4946	5.2008	2.7228	2.6128	3.1749	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.698	C1	C2	H10	110.612
C1	C2	H11	110.612	C1	C3	S7	108.698
C1	C3	H12	110.612	C1	C3	H13	110.612
C2	C1	C3	110.230	C2	C1	H4	109.687
C2	C1	H5	109.687	C2	S6	H8	96.887
C3	C1	H4	109.687	C3	C1	H5	109.687
C3	S7	H9	96.887	H4	C1	H5	107.825
S6	C2	H10	108.594	S6	C2	H11	108.594
S7	C3	H12	108.594	S7	C3	H13	108.594
H10	C2	H11	109.674	H12	C3	H13	109.674

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)

using model chemistry: MP2/LANL2DZ

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 C3H8S2 (1,3-Propanedithiol)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)