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	hartrees
Energy at 0K	-914.029618
Energy at 298.15K	-914.038144
HF Energy	-913.327362
Nuclear repulsion energy	266.665918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2953	47.80
2	A₁	3087	2941	0.07
3	A₁	2775	2643	1.95
4	A₁	1498	1427	2.21
5	A₁	1488	1418	0.00
6	A₁	1297	1235	23.99
7	A₁	1118	1065	1.23
8	A₁	871	830	0.38
9	A₁	811	773	0.44
10	A₁	303	289	0.20
11	A₁	127	121	0.11
12	A₂	3160	3010	0.00
13	A₂	1324	1261	0.00
14	A₂	1112	1060	0.00
15	A₂	840	800	0.00
16	A₂	194	184	0.00
17	A₂	93	89	0.00
18	B₁	3173	3022	30.87
19	B₁	3142	2993	0.00
20	B₁	1281	1221	3.08
21	B₁	1028	979	3.68
22	B₁	764	727	2.38
23	B₁	183	174	41.14
24	B₁	102	97	0.00
25	B₂	3095	2948	3.97
26	B₂	2775	2643	10.20
27	B₂	1484	1414	2.24
28	B₂	1380	1315	16.30
29	B₂	1227	1168	13.87
30	B₂	1096	1044	0.31
31	B₂	903	860	0.90
32	B₂	737	702	2.16
33	B₂	336	320	6.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.161
C2	0.000	1.262	-0.704
C3	0.000	-1.262	-0.704
H4	0.889	0.000	0.817
H5	-0.889	0.000	0.817
S6	0.000	2.735	0.389
S7	0.000	-2.735	0.389
H8	0.000	3.652	-0.599
H9	0.000	-3.652	-0.599
H10	0.895	1.279	-1.348
H11	-0.895	1.279	-1.348
H12	-0.895	-1.279	-1.348
H13	0.895	-1.279	-1.348

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5298	1.5298	1.1049	1.1049	2.7441	2.7441	3.7306	3.7306	2.1711	2.1711	2.1711	2.1711
C2	1.5298		2.5235	2.1670	2.1670	1.8342	4.1432	2.3930	4.9153	1.1031	1.1031	2.7694	2.7694
C3	1.5298	2.5235		2.1670	2.1670	4.1432	1.8342	4.9153	2.3930	2.7694	2.7694	1.1031	1.1031
H4	1.1049	2.1670	2.1670		1.7781	2.9072	2.9072	4.0169	4.0169	2.5146	3.0833	3.0833	2.5146
H5	1.1049	2.1670	2.1670	1.7781		2.9072	2.9072	4.0169	4.0169	3.0833	2.5146	2.5146	3.0833
S6	2.7441	1.8342	4.1432	2.9072	2.9072		5.4693	1.3485	6.4630	2.4372	2.4372	4.4638	4.4638
S7	2.7441	4.1432	1.8342	2.9072	2.9072	5.4693		6.4630	1.3485	4.4638	4.4638	2.4372	2.4372
H8	3.7306	2.3930	4.9153	4.0169	4.0169	1.3485	6.4630		7.3048	2.6455	2.6455	5.0673	5.0673
H9	3.7306	4.9153	2.3930	4.0169	4.0169	6.4630	1.3485	7.3048		5.0673	5.0673	2.6455	2.6455
H10	2.1711	1.1031	2.7694	2.5146	3.0833	2.4372	4.4638	2.6455	5.0673		1.7906	3.1216	2.5570
H11	2.1711	1.1031	2.7694	3.0833	2.5146	2.4372	4.4638	2.6455	5.0673	1.7906		2.5570	3.1216
H12	2.1711	2.7694	1.1031	3.0833	2.5146	4.4638	2.4372	5.0673	2.6455	3.1216	2.5570		1.7906
H13	2.1711	2.7694	1.1031	2.5146	3.0833	4.4638	2.4372	5.0673	2.6455	2.5570	3.1216	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.986	C1	C2	H10	110.046
C1	C2	H11	110.046	C1	C3	S7	108.986
C1	C3	H12	110.046	C1	C3	H13	110.046
C2	C1	C3	111.133	C2	C1	H4	109.618
C2	C1	H5	109.618	C2	S6	H8	96.310
C3	C1	H4	109.618	C3	C1	H5	109.618
C3	S7	H9	96.310	H4	C1	H5	107.149
S6	C2	H10	109.623	S6	C2	H11	109.623
S7	C3	H12	109.623	S7	C3	H13	109.623
H10	C2	H11	108.507	H12	C3	H13	108.507

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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