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	hartrees
Energy at 0K	-915.603415
Energy at 298.15K	-915.611837
HF Energy	-915.603415
Nuclear repulsion energy	265.789794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2956	53.45
2	A₁	3038	2933	0.88
3	A₁	2664	2572	6.13
4	A₁	1513	1461	4.11
5	A₁	1497	1445	0.24
6	A₁	1305	1260	33.25
7	A₁	1091	1054	1.76
8	A₁	844	815	0.54
9	A₁	777	750	0.61
10	A₁	294	284	0.39
11	A₁	127	122	0.24
12	A₂	3103	2996	0.00
13	A₂	1337	1291	0.00
14	A₂	1113	1074	0.00
15	A₂	841	812	0.00
16	A₂	183	177	0.00
17	A₂	89	86	0.00
18	B₁	3116	3008	32.16
19	B₁	3071	2965	0.95
20	B₁	1282	1238	2.89
21	B₁	1020	985	4.68
22	B₁	766	739	3.24
23	B₁	175	169	39.08
24	B₁	99	96	0.00
25	B₂	3054	2948	4.22
26	B₂	2664	2572	11.74
27	B₂	1493	1441	2.52
28	B₂	1387	1339	17.84
29	B₂	1248	1205	16.73
30	B₂	1052	1016	0.02
31	B₂	892	861	0.48
32	B₂	687	663	4.72
33	B₂	330	318	8.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.156
C2	0.000	1.261	-0.706
C3	0.000	-1.261	-0.706
H4	0.880	0.000	0.805
H5	-0.880	0.000	0.805
S6	0.000	2.753	0.390
S7	0.000	-2.753	0.390
H8	0.000	3.672	-0.599
H9	0.000	-3.672	-0.599
H10	0.887	1.289	-1.340
H11	-0.887	1.289	-1.340
H12	-0.887	-1.289	-1.340
H13	0.887	-1.289	-1.340

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5273	1.5273	1.0932	1.0932	2.7630	2.7630	3.7492	3.7492	2.1645	2.1645	2.1645	2.1645
C2	1.5273		2.5219	2.1556	2.1556	1.8514	4.1609	2.4137	4.9344	1.0901	1.0901	2.7734	2.7734
C3	1.5273	2.5219		2.1556	2.1556	4.1609	1.8514	4.9344	2.4137	2.7734	2.7734	1.0901	1.0901
H4	1.0932	2.1556	2.1556		1.7592	2.9198	2.9198	4.0289	4.0289	2.5025	3.0629	3.0629	2.5025
H5	1.0932	2.1556	2.1556	1.7592		2.9198	2.9198	4.0289	4.0289	3.0629	2.5025	2.5025	3.0629
S6	2.7630	1.8514	4.1609	2.9198	2.9198		5.5061	1.3506	6.5011	2.4331	2.4331	4.4855	4.4855
S7	2.7630	4.1609	1.8514	2.9198	2.9198	5.5061		6.5011	1.3506	4.4855	4.4855	2.4331	2.4331
H8	3.7492	2.4137	4.9344	4.0289	4.0289	1.3506	6.5011		7.3447	2.6481	2.6481	5.0944	5.0944
H9	3.7492	4.9344	2.4137	4.0289	4.0289	6.5011	1.3506	7.3447		5.0944	5.0944	2.6481	2.6481
H10	2.1645	1.0901	2.7734	2.5025	3.0629	2.4331	4.4855	2.6481	5.0944		1.7731	3.1296	2.5788
H11	2.1645	1.0901	2.7734	3.0629	2.5025	2.4331	4.4855	2.6481	5.0944	1.7731		2.5788	3.1296
H12	2.1645	2.7734	1.0901	3.0629	2.5025	4.4855	2.4331	5.0944	2.6481	3.1296	2.5788		1.7731
H13	2.1645	2.7734	1.0901	2.5025	3.0629	4.4855	2.4331	5.0944	2.6481	2.5788	3.1296	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.348	C1	C2	H10	110.462
C1	C2	H11	110.462	C1	C3	S7	109.348
C1	C3	H12	110.462	C1	C3	H13	110.462
C2	C1	C3	111.297	C2	C1	H4	109.576
C2	C1	H5	109.576	C2	S6	H8	96.597
C3	C1	H4	109.576	C3	C1	H5	109.576
C3	S7	H9	96.597	H4	C1	H5	107.149
S6	C2	H10	108.852	S6	C2	H11	108.852
S7	C3	H12	108.852	S7	C3	H13	108.852
H10	C2	H11	108.827	H12	C3	H13	108.827

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

using model chemistry: B3LYP/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.241
2	C	-0.278
3	C	-0.278
4	H	0.136
5	H	0.136
6	S	-0.098
7	S	-0.098
8	H	0.078
9	H	0.078
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141

<r²>	350.217
(<r²>)^1/2	18.714

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

using model chemistry: B3LYP/TZVP

States and conformations

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