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	hartrees
Energy at 0K	-915.525908
Energy at 298.15K	-915.534641
HF Energy	-915.525908
Nuclear repulsion energy	267.299249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2944	51.45
2	A₁	3063	2926	0.69
3	A₁	2810	2683	4.23
4	A₁	1507	1439	5.13
5	A₁	1495	1427	1.02
6	A₁	1323	1264	32.58
7	A₁	1113	1063	1.81
8	A₁	875	835	0.66
9	A₁	807	771	0.63
10	A₁	304	291	0.40
11	A₁	137	131	0.24
12	A₂	3132	2991	0.00
13	A₂	1346	1285	0.00
14	A₂	1131	1080	0.00
15	A₂	841	803	0.00
16	A₂	240	229	0.00
17	A₂	105	100	0.00
18	B₁	3144	3002	29.43
19	B₁	3104	2965	0.49
20	B₁	1294	1235	3.25
21	B₁	1030	984	4.30
22	B₁	759	725	3.20
23	B₁	237	226	44.13
24	B₁	107	103	0.23
25	B₂	3076	2938	4.36
26	B₂	2810	2683	11.55
27	B₂	1490	1423	1.92
28	B₂	1407	1344	18.49
29	B₂	1262	1205	10.45
30	B₂	1076	1028	0.02
31	B₂	920	879	0.83
32	B₂	720	688	3.72
33	B₂	343	327	8.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
C2	0.000	1.217	-0.675
C3	0.000	-1.217	-0.675
H4	0.849	0.000	0.775
H5	-0.849	0.000	0.775
S6	0.000	2.644	0.348
S7	0.000	-2.644	0.348
H8	0.000	3.508	-0.306
H9	0.000	-3.508	-0.306
H10	0.847	1.210	-1.276
H11	-0.847	1.210	-1.276
H12	-0.847	-1.210	-1.276
H13	0.847	-1.210	-1.276

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4930	1.4930	1.0316	1.0316	2.6488	2.6488	3.5425	3.5425	2.0811	2.0811	2.0811	2.0811
C2	1.4930		2.4337	2.0751	2.0751	1.7561	3.9941	2.3203	4.7388	1.0387	1.0387	2.6399	2.6399
C3	1.4930	2.4337		2.0751	2.0751	3.9941	1.7561	4.7388	2.3203	2.6399	2.6399	1.0387	1.0387
H4	1.0316	2.0751	2.0751		1.6986	2.8098	2.8098	3.7676	3.7676	2.3818	2.9242	2.9242	2.3818
H5	1.0316	2.0751	2.0751	1.6986		2.8098	2.8098	3.7676	3.7676	2.9242	2.3818	2.3818	2.9242
S6	2.6488	1.7561	3.9941	2.8098	2.8098		5.2881	1.0834	6.1864	2.3263	2.3263	4.2673	4.2673
S7	2.6488	3.9941	1.7561	2.8098	2.8098	5.2881		6.1864	1.0834	4.2673	4.2673	2.3263	2.3263
H8	3.5425	2.3203	4.7388	3.7676	3.7676	1.0834	6.1864		7.0152	2.6338	2.6338	4.8903	4.8903
H9	3.5425	4.7388	2.3203	3.7676	3.7676	6.1864	1.0834	7.0152		4.8903	4.8903	2.6338	2.6338
H10	2.0811	1.0387	2.6399	2.3818	2.9242	2.3263	4.2673	2.6338	4.8903		1.6945	2.9545	2.4202
H11	2.0811	1.0387	2.6399	2.9242	2.3818	2.3263	4.2673	2.6338	4.8903	1.6945		2.4202	2.9545
H12	2.0811	2.6399	1.0387	2.9242	2.3818	4.2673	2.3263	4.8903	2.6338	2.9545	2.4202		1.6945
H13	2.0811	2.6399	1.0387	2.3818	2.9242	4.2673	2.3263	4.8903	2.6338	2.4202	2.9545	1.6945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.953	C1	C2	H10	109.263
C1	C2	H11	109.263	C1	C3	S7	108.953
C1	C3	H12	109.263	C1	C3	H13	109.263
C2	C1	C3	109.182	C2	C1	H4	109.201
C2	C1	H5	109.201	C2	S6	H8	107.214
C3	C1	H4	109.201	C3	C1	H5	109.201
C3	S7	H9	107.214	H4	C1	H5	110.831
S6	C2	H10	110.017	S6	C2	H11	110.017
S7	C3	H12	110.017	S7	C3	H13	110.017
H10	C2	H11	109.309	H12	C3	H13	109.309

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

using model chemistry: wB97X-D/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	-0.248
2	C	-0.291
3	C	-0.291
4	H	0.144
5	H	0.144
6	S	-0.107
7	S	-0.107
8	H	0.086
9	H	0.086
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146

<r²>	345.959
(<r²>)^1/2	18.600

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

using model chemistry: wB97X-D/TZVP

States and conformations

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