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	hartrees
Energy at 0K	-915.485501
Energy at 298.15K	-915.493944
Nuclear repulsion energy	267.812511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2945	47.10
2	A₁	3041	2924	0.30
3	A₁	2696	2593	1.19
4	A₁	1500	1442	5.27
5	A₁	1484	1427	0.18
6	A₁	1286	1237	21.36
7	A₁	1099	1057	1.14
8	A₁	852	819	0.20
9	A₁	791	761	0.28
10	A₁	296	285	0.27
11	A₁	124	120	0.26
12	A₂	3106	2986	0.00
13	A₂	1324	1273	0.00
14	A₂	1106	1064	0.00
15	A₂	834	802	0.00
16	A₂	185	178	0.00
17	A₂	94	90	0.00
18	B₁	3118	2999	25.43
19	B₁	3076	2958	0.66
20	B₁	1271	1222	2.44
21	B₁	1013	974	3.45
22	B₁	752	724	3.66
23	B₁	179	172	33.21
24	B₁	97	94	0.04
25	B₂	3055	2938	4.71
26	B₂	2696	2593	5.77
27	B₂	1480	1423	3.18
28	B₂	1372	1319	13.85
29	B₂	1229	1182	11.68
30	B₂	1066	1025	0.00
31	B₂	892	858	0.16
32	B₂	712	685	3.94
33	B₂	325	313	6.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.158
C2	0.000	1.256	-0.701
C3	0.000	-1.256	-0.701
H4	0.878	0.000	0.809
H5	-0.878	0.000	0.809
S6	0.000	2.726	0.387
S7	0.000	-2.726	0.387
H8	0.000	3.650	-0.591
H9	0.000	-3.650	-0.591
H10	0.886	1.283	-1.336
H11	-0.886	1.283	-1.336
H12	-0.886	-1.283	-1.336
H13	0.886	-1.283	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5218	1.5218	1.0932	1.0932	2.7358	2.7358	3.7263	3.7263	2.1597	2.1597	2.1597	2.1597
C2	1.5218		2.5126	2.1517	2.1517	1.8284	4.1283	2.3966	4.9079	1.0904	1.0904	2.7637	2.7637
C3	1.5218	2.5126		2.1517	2.1517	4.1283	1.8284	4.9079	2.3966	2.7637	2.7637	1.0904	1.0904
H4	1.0932	2.1517	2.1517		1.7557	2.8952	2.8952	4.0070	4.0070	2.5002	3.0597	3.0597	2.5002
H5	1.0932	2.1517	2.1517	1.7557		2.8952	2.8952	4.0070	4.0070	3.0597	2.5002	2.5002	3.0597
S6	2.7358	1.8284	4.1283	2.8952	2.8952		5.4525	1.3450	6.4511	2.4155	2.4155	4.4530	4.4530
S7	2.7358	4.1283	1.8284	2.8952	2.8952	5.4525		6.4511	1.3450	4.4530	4.4530	2.4155	2.4155
H8	3.7263	2.3966	4.9079	4.0070	4.0070	1.3450	6.4511		7.3007	2.6350	2.6350	5.0677	5.0677
H9	3.7263	4.9079	2.3966	4.0070	4.0070	6.4511	1.3450	7.3007		5.0677	5.0677	2.6350	2.6350
H10	2.1597	1.0904	2.7637	2.5002	3.0597	2.4155	4.4530	2.6350	5.0677		1.7716	3.1187	2.5667
H11	2.1597	1.0904	2.7637	3.0597	2.5002	2.4155	4.4530	2.6350	5.0677	1.7716		2.5667	3.1187
H12	2.1597	2.7637	1.0904	3.0597	2.5002	4.4530	2.4155	5.0677	2.6350	3.1187	2.5667		1.7716
H13	2.1597	2.7637	1.0904	2.5002	3.0597	4.4530	2.4155	5.0677	2.6350	2.5667	3.1187	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.152	C1	C2	H10	110.446
C1	C2	H11	110.446	C1	C3	S7	109.152
C1	C3	H12	110.446	C1	C3	H13	110.446
C2	C1	C3	111.287	C2	C1	H4	109.653
C2	C1	H5	109.653	C2	S6	H8	96.906
C3	C1	H4	109.653	C3	C1	H5	109.653
C3	S7	H9	96.906	H4	C1	H5	106.838
S6	C2	H10	109.061	S6	C2	H11	109.061
S7	C3	H12	109.061	S7	C3	H13	109.061
H10	C2	H11	108.644	H12	C3	H13	108.644

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.174
2	C	-0.170
3	C	-0.170
4	H	0.116
5	H	0.116
6	S	-0.170
7	S	-0.170
8	H	0.093
9	H	0.093
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109

<r²>	344.426
(<r²>)^1/2	18.559

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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