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	hartrees
Energy at 0K	-915.548834
Energy at 298.15K	-915.557293
Nuclear repulsion energy	267.169011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2957	46.10
2	A₁	3067	2939	0.33
3	A₁	2713	2600	0.95
4	A₁	1483	1421	4.83
5	A₁	1470	1409	0.85
6	A₁	1283	1229	20.28
7	A₁	1109	1063	0.69
8	A₁	858	822	0.16
9	A₁	796	763	0.28
10	A₁	300	287	0.26
11	A₁	127	122	0.29
12	A₂	3139	3009	0.00
13	A₂	1317	1263	0.00
14	A₂	1101	1055	0.00
15	A₂	830	795	0.00
16	A₂	188	180	0.00
17	A₂	89	85	0.00
18	B₁	3152	3020	20.61
19	B₁	3110	2981	0.98
20	B₁	1267	1214	2.13
21	B₁	1011	969	3.16
22	B₁	746	715	3.14
23	B₁	181	173	31.45
24	B₁	97	93	0.11
25	B₂	3078	2950	4.83
26	B₂	2713	2600	4.82
27	B₂	1465	1404	2.69
28	B₂	1372	1315	16.83
29	B₂	1217	1167	12.29
30	B₂	1082	1037	0.02
31	B₂	891	854	0.23
32	B₂	720	690	5.37
33	B₂	330	316	6.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.159
C2	0.000	1.256	-0.702
C3	0.000	-1.256	-0.702
H4	0.884	0.000	0.812
H5	-0.884	0.000	0.812
S6	0.000	2.731	0.388
S7	0.000	-2.731	0.388
H8	0.000	3.660	-0.596
H9	0.000	-3.660	-0.596
H10	0.891	1.283	-1.340
H11	-0.891	1.283	-1.340
H12	-0.891	-1.283	-1.340
H13	0.891	-1.283	-1.340

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5230	1.5230	1.0986	1.0986	2.7407	2.7407	3.7370	3.7370	2.1646	2.1646	2.1646	2.1646
C2	1.5230		2.5128	2.1565	2.1565	1.8337	4.1338	2.4059	4.9176	1.0962	1.0962	2.7658	2.7658
C3	1.5230	2.5128		2.1565	2.1565	4.1338	1.8337	4.9176	2.4059	2.7658	2.7658	1.0962	1.0962
H4	1.0986	2.1565	2.1565		1.7671	2.9016	2.9016	4.0197	4.0197	2.5047	3.0699	3.0699	2.5047
H5	1.0986	2.1565	2.1565	1.7671		2.9016	2.9016	4.0197	4.0197	3.0699	2.5047	2.5047	3.0699
S6	2.7407	1.8337	4.1338	2.9016	2.9016		5.4622	1.3530	6.4664	2.4238	2.4238	4.4599	4.4599
S7	2.7407	4.1338	1.8337	2.9016	2.9016	5.4622		6.4664	1.3530	4.4599	4.4599	2.4238	2.4238
H8	3.7370	2.4059	4.9176	4.0197	4.0197	1.3530	6.4664		7.3200	2.6453	2.6453	5.0775	5.0775
H9	3.7370	4.9176	2.4059	4.0197	4.0197	6.4664	1.3530	7.3200		5.0775	5.0775	2.6453	2.6453
H10	2.1646	1.0962	2.7658	2.5047	3.0699	2.4238	4.4599	2.6453	5.0775		1.7830	3.1246	2.5660
H11	2.1646	1.0962	2.7658	3.0699	2.5047	2.4238	4.4599	2.6453	5.0775	1.7830		2.5660	3.1246
H12	2.1646	2.7658	1.0962	3.0699	2.5047	4.4599	2.4238	5.0775	2.6453	3.1246	2.5660		1.7830
H13	2.1646	2.7658	1.0962	2.5047	3.0699	4.4599	2.4238	5.0775	2.6453	2.5660	3.1246	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.121	C1	C2	H10	110.403
C1	C2	H11	110.403	C1	C3	S7	109.121
C1	C3	H12	110.403	C1	C3	H13	110.403
C2	C1	C3	111.168	C2	C1	H4	109.629
C2	C1	H5	109.629	C2	S6	H8	96.894
C3	C1	H4	109.629	C3	C1	H5	109.629
C3	S7	H9	96.894	H4	C1	H5	107.067
S6	C2	H10	109.030	S6	C2	H11	109.030
S7	C3	H12	109.030	S7	C3	H13	109.030
H10	C2	H11	108.825	H12	C3	H13	108.825

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

using model chemistry: mPW1PW91/aug-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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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	0.574
2	C	0.178
3	C	0.178
4	H	-0.237
5	H	-0.237
6	S	0.163
7	S	0.163
8	H	0.105
9	H	0.105
10	H	-0.248
11	H	-0.248
12	H	-0.248
13	H	-0.248

<r²>	345.911
(<r²>)^1/2	18.599

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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