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	hartrees
Energy at 0K	-913.909715
Energy at 298.15K	-913.918295
HF Energy	-913.275157
Nuclear repulsion energy	268.053080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	2951	41.87
2	A₁	3113	2936	0.00
3	A₁	2782	2623	9.09
4	A₁	1568	1479	2.66
5	A₁	1556	1467	0.29
6	A₁	1366	1288	38.30
7	A₁	1139	1075	3.45
8	A₁	892	841	1.39
9	A₁	830	783	1.40
10	A₁	310	292	0.29
11	A₁	132	125	0.15
12	A₂	3184	3003	0.00
13	A₂	1370	1292	0.00
14	A₂	1162	1096	0.00
15	A₂	876	826	0.00
16	A₂	191	180	0.00
17	A₂	94	89	0.00
18	B₁	3196	3014	26.14
19	B₁	3164	2984	0.06
20	B₁	1330	1254	2.96
21	B₁	1079	1018	4.92
22	B₁	781	737	3.64
23	B₁	176	166	50.02
24	B₁	105	99	0.03
25	B₂	3123	2945	3.99
26	B₂	2782	2623	25.47
27	B₂	1550	1462	5.88
28	B₂	1440	1358	19.37
29	B₂	1288	1215	9.50
30	B₂	1110	1046	0.05
31	B₂	932	879	0.30
32	B₂	752	710	1.45
33	B₂	344	324	8.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
C2	0.000	1.216	-0.676
C3	0.000	-1.216	-0.676
H4	0.849	0.000	0.775
H5	-0.849	0.000	0.775
S6	0.000	2.641	0.348
S7	0.000	-2.641	0.348
H8	0.000	3.504	-0.307
H9	0.000	-3.504	-0.307
H10	0.848	1.209	-1.277
H11	-0.848	1.209	-1.277
H12	-0.848	-1.209	-1.277
H13	0.848	-1.209	-1.277

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4924	1.4924	1.0317	1.0317	2.6453	2.6453	3.5387	3.5387	2.0807	2.0807	2.0807	2.0807
C2	1.4924		2.4321	2.0749	2.0749	1.7542	3.9902	2.3172	4.7342	1.0390	1.0390	2.6381	2.6381
C3	1.4924	2.4321		2.0749	2.0749	3.9902	1.7542	4.7342	2.3172	2.6381	2.6381	1.0390	1.0390
H4	1.0317	2.0749	2.0749		1.6989	2.8065	2.8065	3.7641	3.7641	2.3815	2.9242	2.9242	2.3815
H5	1.0317	2.0749	2.0749	1.6989		2.8065	2.8065	3.7641	3.7641	2.9242	2.3815	2.3815	2.9242
S6	2.6453	1.7542	3.9902	2.8065	2.8065		5.2811	1.0835	6.1791	2.3255	2.3255	4.2633	4.2633
S7	2.6453	3.9902	1.7542	2.8065	2.8065	5.2811		6.1791	1.0835	4.2633	4.2633	2.3255	2.3255
H8	3.5387	2.3172	4.7342	3.7641	3.7641	1.0835	6.1791		7.0075	2.6316	2.6316	4.8854	4.8854
H9	3.5387	4.7342	2.3172	3.7641	3.7641	6.1791	1.0835	7.0075		4.8854	4.8854	2.6316	2.6316
H10	2.0807	1.0390	2.6381	2.3815	2.9242	2.3255	4.2633	2.6316	4.8854		1.6950	2.9527	2.4177
H11	2.0807	1.0390	2.6381	2.9242	2.3815	2.3255	4.2633	2.6316	4.8854	1.6950		2.4177	2.9527
H12	2.0807	2.6381	1.0390	2.9242	2.3815	4.2633	2.3255	4.8854	2.6316	2.9527	2.4177		1.6950
H13	2.0807	2.6381	1.0390	2.3815	2.9242	4.2633	2.3255	4.8854	2.6316	2.4177	2.9527	1.6950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.867	C1	C2	H10	109.249
C1	C2	H11	109.249	C1	C3	S7	108.867
C1	C3	H12	109.249	C1	C3	H13	109.249
C2	C1	C3	109.139	C2	C1	H4	109.211
C2	C1	H5	109.211	C2	S6	H8	107.111
C3	C1	H4	109.211	C3	C1	H5	109.211
C3	S7	H9	107.111	H4	C1	H5	110.833
S6	C2	H10	110.072	S6	C2	H11	110.072
S7	C3	H12	110.072	S7	C3	H13	110.072
H10	C2	H11	109.311	H12	C3	H13	109.311

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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