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	hartrees
Energy at 0K	-914.028282
Energy at 298.15K	-914.036415
HF Energy	-913.294622
Nuclear repulsion energy	268.559835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	2952	48.19
2	A₁	3125	2935	0.44
3	A₁	2828	2656	4.84
4	A₁	1548	1454	2.66
5	A₁	1537	1443	0.01
6	A₁	1363	1280	42.70
7	A₁	1138	1069	3.47
8	A₁	892	838	2.26
9	A₁	829	778	0.50
10	A₁	309	291	0.28
11	A₁	131	123	0.21
12	A₂	3203	3008	0.00
13	A₂	1351	1269	0.00
14	A₂	1143	1074	0.00
15	A₂	870	817	0.00
16	A₂	130	122	0.00
17	A₂	41	38	0.00
18	B₁	3215	3020	21.30
19	B₁	3181	2988	0.41
20	B₁	1313	1234	4.27
21	B₁	1066	1001	5.32
22	B₁	781	733	2.21
23	B₁	109	103	9.64
24	B₁	23	21	30.57
25	B₂	3137	2946	3.35
26	B₂	2828	2656	16.22
27	B₂	1530	1437	5.08
28	B₂	1435	1347	20.61
29	B₂	1284	1205	11.89
30	B₂	1110	1042	0.11
31	B₂	934	877	0.60
32	B₂	749	703	1.34
33	B₂	343	322	7.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.164
C2	0.000	1.254	-0.697
C3	0.000	-1.254	-0.697
H4	0.880	0.000	0.810
H5	-0.880	0.000	0.810
S6	0.000	2.721	0.384
S7	0.000	-2.721	0.384
H8	0.000	3.625	-0.594
H9	0.000	-3.625	-0.594
H10	0.885	1.265	-1.332
H11	-0.885	1.265	-1.332
H12	-0.885	-1.265	-1.332
H13	0.885	-1.265	-1.332

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5216	1.5216	1.0912	1.0912	2.7298	2.7298	3.7038	3.7038	2.1499	2.1499	2.1499	2.1499
C2	1.5216		2.5084	2.1490	2.1490	1.8218	4.1194	2.3735	4.8807	1.0890	1.0890	2.7447	2.7447
C3	1.5216	2.5084		2.1490	2.1490	4.1194	1.8218	4.8807	2.3735	2.7447	2.7447	1.0890	1.0890
H4	1.0912	2.1490	2.1490		1.7593	2.8913	2.8913	3.9859	3.9859	2.4874	3.0498	3.0498	2.4874
H5	1.0912	2.1490	2.1490	1.7593		2.8913	2.8913	3.9859	3.9859	3.0498	2.4874	2.4874	3.0498
S6	2.7298	1.8218	4.1194	2.8913	2.8913		5.4419	1.3314	6.4211	2.4174	2.4174	4.4288	4.4288
S7	2.7298	4.1194	1.8218	2.8913	2.8913	5.4419		6.4211	1.3314	4.4288	4.4288	2.4174	2.4174
H8	3.7038	2.3735	4.8807	3.9859	3.9859	1.3314	6.4211		7.2508	2.6265	2.6265	5.0246	5.0246
H9	3.7038	4.8807	2.3735	3.9859	3.9859	6.4211	1.3314	7.2508		5.0246	5.0246	2.6265	2.6265
H10	2.1499	1.0890	2.7447	2.4874	3.0498	2.4174	4.4288	2.6265	5.0246		1.7702	3.0882	2.5304
H11	2.1499	1.0890	2.7447	3.0498	2.4874	2.4174	4.4288	2.6265	5.0246	1.7702		2.5304	3.0882
H12	2.1499	2.7447	1.0890	3.0498	2.4874	4.4288	2.4174	5.0246	2.6265	3.0882	2.5304		1.7702
H13	2.1499	2.7447	1.0890	2.4874	3.0498	4.4288	2.4174	5.0246	2.6265	2.5304	3.0882	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.136	C1	C2	H10	109.764
C1	C2	H11	109.764	C1	C3	S7	109.136
C1	C3	H12	109.764	C1	C3	H13	109.764
C2	C1	C3	111.033	C2	C1	H4	109.573
C2	C1	H5	109.573	C2	S6	H8	96.410
C3	C1	H4	109.573	C3	C1	H5	109.573
C3	S7	H9	96.410	H4	C1	H5	107.442
S6	C2	H10	109.719	S6	C2	H11	109.719
S7	C3	H12	109.719	S7	C3	H13	109.719
H10	C2	H11	108.727	H12	C3	H13	108.727

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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