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	hartrees
Energy at 0K	-909.455750
Energy at 298.15K	-909.464340
HF Energy	-908.937146
Nuclear repulsion energy	265.761090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2961	32.37
2	A₁	3098	2947	1.66
3	A₁	2780	2644	4.85
4	A₁	1596	1519	4.55
5	A₁	1585	1508	0.13
6	A₁	1378	1311	34.37
7	A₁	1103	1049	5.00
8	A₁	856	815	0.42
9	A₁	810	771	1.40
10	A₁	304	290	0.38
11	A₁	134	128	0.16
12	A₂	3158	3005	0.00
13	A₂	1398	1330	0.00
14	A₂	1190	1132	0.00
15	A₂	886	843	0.00
16	A₂	194	185	0.00
17	A₂	101	96	0.00
18	B₁	3175	3020	24.63
19	B₁	3141	2988	0.25
20	B₁	1355	1289	2.41
21	B₁	1083	1031	3.94
22	B₁	789	750	4.60
23	B₁	183	174	51.49
24	B₁	100	95	0.00
25	B₂	3104	2953	4.32
26	B₂	2780	2644	15.68
27	B₂	1579	1502	8.86
28	B₂	1431	1362	15.23
29	B₂	1315	1251	6.15
30	B₂	1051	1000	0.19
31	B₂	928	883	0.28
32	B₂	713	678	2.25
33	B₂	348	331	9.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.177
C2	0.000	1.271	-0.707
C3	0.000	-1.271	-0.707
H4	0.888	0.000	0.819
H5	-0.888	0.000	0.819
S6	0.000	2.751	0.385
S7	0.000	-2.751	0.385
H8	0.000	3.665	-0.593
H9	0.000	-3.665	-0.593
H10	0.892	1.279	-1.340
H11	-0.892	1.279	-1.340
H12	-0.892	-1.279	-1.340
H13	0.892	-1.279	-1.340

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5485	1.5485	1.0957	1.0957	2.7587	2.7587	3.7453	3.7453	2.1756	2.1756	2.1756	2.1756
C2	1.5485		2.5425	2.1757	2.1757	1.8391	4.1678	2.3967	4.9378	1.0939	1.0939	2.7749	2.7749
C3	1.5485	2.5425		2.1757	2.1757	4.1678	1.8391	4.9378	2.3967	2.7749	2.7749	1.0939	1.0939
H4	1.0957	2.1757	2.1757		1.7758	2.9230	2.9230	4.0270	4.0270	2.5095	3.0767	3.0767	2.5095
H5	1.0957	2.1757	2.1757	1.7758		2.9230	2.9230	4.0270	4.0270	3.0767	2.5095	2.5095	3.0767
S6	2.7587	1.8391	4.1678	2.9230	2.9230		5.5017	1.3390	6.4902	2.4369	2.4369	4.4734	4.4734
S7	2.7587	4.1678	1.8391	2.9230	2.9230	5.5017		6.4902	1.3390	4.4734	4.4734	2.4369	2.4369
H8	3.7453	2.3967	4.9378	4.0270	4.0270	1.3390	6.4902		7.3304	2.6548	2.6548	5.0792	5.0792
H9	3.7453	4.9378	2.3967	4.0270	4.0270	6.4902	1.3390	7.3304		5.0792	5.0792	2.6548	2.6548
H10	2.1756	1.0939	2.7749	2.5095	3.0767	2.4369	4.4734	2.6548	5.0792		1.7844	3.1188	2.5579
H11	2.1756	1.0939	2.7749	3.0767	2.5095	2.4369	4.4734	2.6548	5.0792	1.7844		2.5579	3.1188
H12	2.1756	2.7749	1.0939	3.0767	2.5095	4.4734	2.4369	5.0792	2.6548	3.1188	2.5579		1.7844
H13	2.1756	2.7749	1.0939	2.5095	3.0767	4.4734	2.4369	5.0792	2.6548	2.5579	3.1188	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.746	C1	C2	H10	109.642
C1	C2	H11	109.642	C1	C3	S7	108.746
C1	C3	H12	109.642	C1	C3	H13	109.642
C2	C1	C3	110.359	C2	C1	H4	109.548
C2	C1	H5	109.548	C2	S6	H8	96.634
C3	C1	H4	109.548	C3	C1	H5	109.548
C3	S7	H9	96.634	H4	C1	H5	108.254
S6	C2	H10	109.748	S6	C2	H11	109.748
S7	C3	H12	109.748	S7	C3	H13	109.748
H10	C2	H11	109.300	H12	C3	H13	109.300

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

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 C3H8S2 (1,3-Propanedithiol)

using model chemistry: MP2/3-21G*

States and conformations

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