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	hartrees
Energy at 0K	-915.497802
Energy at 298.15K	-915.506296
Nuclear repulsion energy	267.573753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2946	49.40
2	A₁	3080	2931	0.03
3	A₁	2739	2607	7.22
4	A₁	1519	1445	3.49
5	A₁	1508	1435	0.02
6	A₁	1317	1253	36.73
7	A₁	1117	1063	3.05
8	A₁	870	827	1.09
9	A₁	806	767	1.64
10	A₁	301	286	0.37
11	A₁	128	121	0.22
12	A₂	3148	2996	0.00
13	A₂	1342	1277	0.00
14	A₂	1128	1074	0.00
15	A₂	845	804	0.00
16	A₂	189	180	0.00
17	A₂	96	92	0.00
18	B₁	3161	3008	29.23
19	B₁	3125	2974	0.09
20	B₁	1292	1229	2.53
21	B₁	1034	984	4.37
22	B₁	763	726	4.65
23	B₁	181	172	47.32
24	B₁	102	98	0.00
25	B₂	3089	2939	3.55
26	B₂	2739	2607	19.81
27	B₂	1501	1429	3.62
28	B₂	1400	1333	20.08
29	B₂	1251	1191	12.76
30	B₂	1082	1030	0.01
31	B₂	911	867	0.20
32	B₂	726	691	3.37
33	B₂	331	315	8.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.165
C2	0.000	1.256	-0.698
C3	0.000	-1.256	-0.698
H4	0.880	0.000	0.816
H5	-0.880	0.000	0.816
S6	0.000	2.731	0.384
S7	0.000	-2.731	0.384
H8	0.000	3.649	-0.597
H9	0.000	-3.649	-0.597
H10	0.887	1.277	-1.336
H11	-0.887	1.277	-1.336
H12	-0.887	-1.277	-1.336
H13	0.887	-1.277	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5240	1.5240	1.0947	1.0947	2.7396	2.7396	3.7272	3.7272	2.1609	2.1609	2.1609	2.1609
C2	1.5240		2.5128	2.1550	2.1550	1.8289	4.1315	2.3942	4.9059	1.0928	1.0928	2.7590	2.7590
C3	1.5240	2.5128		2.1550	2.1550	4.1315	1.8289	4.9059	2.3942	2.7590	2.7590	1.0928	1.0928
H4	1.0947	2.1550	2.1550		1.7605	2.9014	2.9014	4.0102	4.0102	2.5020	3.0632	3.0632	2.5020
H5	1.0947	2.1550	2.1550	1.7605		2.9014	2.9014	4.0102	4.0102	3.0632	2.5020	2.5020	3.0632
S6	2.7396	1.8289	4.1315	2.9014	2.9014		5.4617	1.3434	6.4544	2.4207	2.4207	4.4507	4.4507
S7	2.7396	4.1315	1.8289	2.9014	2.9014	5.4617		6.4544	1.3434	4.4507	4.4507	2.4207	2.4207
H8	3.7272	2.3942	4.9059	4.0102	4.0102	1.3434	6.4544		7.2970	2.6376	2.6376	5.0590	5.0590
H9	3.7272	4.9059	2.3942	4.0102	4.0102	6.4544	1.3434	7.2970		5.0590	5.0590	2.6376	2.6376
H10	2.1609	1.0928	2.7590	2.5020	3.0632	2.4207	4.4507	2.6376	5.0590		1.7738	3.1095	2.5540
H11	2.1609	1.0928	2.7590	3.0632	2.5020	2.4207	4.4507	2.6376	5.0590	1.7738		2.5540	3.1095
H12	2.1609	2.7590	1.0928	3.0632	2.5020	4.4507	2.4207	5.0590	2.6376	3.1095	2.5540		1.7738
H13	2.1609	2.7590	1.0928	2.5020	3.0632	4.4507	2.4207	5.0590	2.6376	2.5540	3.1095	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.250	C1	C2	H10	110.247
C1	C2	H11	110.247	C1	C3	S7	109.250
C1	C3	H12	110.247	C1	C3	H13	110.247
C2	C1	C3	111.053	C2	C1	H4	109.665
C2	C1	H5	109.665	C2	S6	H8	96.809
C3	C1	H4	109.665	C3	C1	H5	109.665
C3	S7	H9	96.809	H4	C1	H5	107.042
S6	C2	H10	109.288	S6	C2	H11	109.288
S7	C3	H12	109.288	S7	C3	H13	109.288
H10	C2	H11	108.500	H12	C3	H13	108.500

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

using model chemistry: mPW1PW91/6-31G**

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	-0.265
2	C	-0.405
3	C	-0.405
4	H	0.169
5	H	0.169
6	S	-0.039
7	S	-0.039
8	H	0.074
9	H	0.074
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.168

<r²>	344.888
(<r²>)^1/2	18.571

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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