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	hartrees
Energy at 0K	-909.167001
Energy at 298.15K	-909.175316
HF Energy	-908.715873
Nuclear repulsion energy	260.152537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2986	28.71
2	A₁	3054	2959	0.82
3	A₁	2365	2292	33.96
4	A₁	1573	1525	6.29
5	A₁	1553	1505	0.43
6	A₁	1335	1293	34.83
7	A₁	1065	1032	5.41
8	A₁	811	786	2.39
9	A₁	744	722	2.46
10	A₁	287	279	0.37
11	A₁	125	121	0.21
12	A₂	3134	3037	0.00
13	A₂	1380	1338	0.00
14	A₂	1150	1114	0.00
15	A₂	843	817	0.00
16	A₂	169	164	0.00
17	A₂	98	95	0.00
18	B₁	3144	3048	24.77
19	B₁	3093	2998	1.23
20	B₁	1329	1289	1.60
21	B₁	1030	998	2.19
22	B₁	770	746	5.12
23	B₁	156	152	53.83
24	B₁	97	94	0.04
25	B₂	3076	2981	2.40
26	B₂	2365	2292	51.55
27	B₂	1545	1497	6.79
28	B₂	1414	1370	19.53
29	B₂	1278	1239	14.04
30	B₂	1035	1003	0.45
31	B₂	860	834	1.45
32	B₂	635	616	4.17
33	B₂	329	318	11.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
C2	0.000	1.265	-0.741
C3	0.000	-1.265	-0.741
H4	0.890	0.000	0.792
H5	-0.890	0.000	0.792
S6	0.000	2.810	0.409
S7	0.000	-2.810	0.409
H8	0.000	3.753	-0.604
H9	0.000	-3.753	-0.604
H10	0.899	1.301	-1.366
H11	-0.899	1.301	-1.366
H12	-0.899	-1.301	-1.366
H13	0.899	-1.301	-1.366

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5458	1.5458	1.0989	1.0989	2.8222	2.8222	3.8275	3.8275	2.1893	2.1893	2.1893	2.1893
C2	1.5458		2.5293	2.1777	2.1777	1.9261	4.2339	2.4921	5.0195	1.0952	1.0952	2.7898	2.7898
C3	1.5458	2.5293		2.1777	2.1777	4.2339	1.9261	5.0195	2.4921	2.7898	2.7898	1.0952	1.0952
H4	1.0989	2.1777	2.1777		1.7806	2.9727	2.9727	4.1020	4.1020	2.5202	3.0905	3.0905	2.5202
H5	1.0989	2.1777	2.1777	1.7806		2.9727	2.9727	4.1020	4.1020	3.0905	2.5202	2.5202	3.0905
S6	2.8222	1.9261	4.2339	2.9727	2.9727		5.6204	1.3834	6.6407	2.4965	2.4965	4.5674	4.5674
S7	2.8222	4.2339	1.9261	2.9727	2.9727	5.6204		6.6407	1.3834	4.5674	4.5674	2.4965	2.4965
H8	3.8275	2.4921	5.0195	4.1020	4.1020	1.3834	6.6407		7.5059	2.7200	2.7200	5.1899	5.1899
H9	3.8275	5.0195	2.4921	4.1020	4.1020	6.6407	1.3834	7.5059		5.1899	5.1899	2.7200	2.7200
H10	2.1893	1.0952	2.7898	2.5202	3.0905	2.4965	4.5674	2.7200	5.1899		1.7972	3.1630	2.6028
H11	2.1893	1.0952	2.7898	3.0905	2.5202	2.4965	4.5674	2.7200	5.1899	1.7972		2.6028	3.1630
H12	2.1893	2.7898	1.0952	3.0905	2.5202	4.5674	2.4965	5.1899	2.7200	3.1630	2.6028		1.7972
H13	2.1893	2.7898	1.0952	2.5202	3.0905	4.5674	2.4965	5.1899	2.7200	2.6028	3.1630	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.256	C1	C2	H10	110.831
C1	C2	H11	110.831	C1	C3	S7	108.256
C1	C3	H12	110.831	C1	C3	H13	110.831
C2	C1	C3	109.792	C2	C1	H4	109.701
C2	C1	H5	109.701	C2	S6	H8	96.321
C3	C1	H4	109.701	C3	C1	H5	109.701
C3	S7	H9	96.321	H4	C1	H5	108.224
S6	C2	H10	108.279	S6	C2	H11	108.279
S7	C3	H12	108.279	S7	C3	H13	108.279
H10	C2	H11	110.270	H12	C3	H13	110.270

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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