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	hartrees
Energy at 0K	-915.513724
Energy at 298.15K	-915.522198
Nuclear repulsion energy	268.119737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2946	42.27
2	A₁	3067	2928	0.05
3	A₁	2734	2610	0.79
4	A₁	1504	1436	3.18
5	A₁	1489	1422	0.00
6	A₁	1295	1236	27.43
7	A₁	1109	1059	1.70
8	A₁	865	826	0.30
9	A₁	802	766	0.74
10	A₁	299	286	0.33
11	A₁	126	120	0.25
12	A₂	3137	2995	0.00
13	A₂	1330	1270	0.00
14	A₂	1109	1059	0.00
15	A₂	836	798	0.00
16	A₂	191	183	0.00
17	A₂	94	90	0.00
18	B₁	3150	3008	22.17
19	B₁	3111	2970	0.30
20	B₁	1278	1220	2.17
21	B₁	1019	973	3.44
22	B₁	754	720	3.62
23	B₁	184	175	38.58
24	B₁	100	95	0.00
25	B₂	3079	2939	3.83
26	B₂	2734	2610	7.18
27	B₂	1485	1418	3.27
28	B₂	1381	1318	14.38
29	B₂	1233	1177	16.33
30	B₂	1078	1029	0.03
31	B₂	902	861	0.23
32	B₂	728	695	3.84
33	B₂	327	312	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.162
C2	0.000	1.257	-0.700
C3	0.000	-1.257	-0.700
H4	0.880	0.000	0.814
H5	-0.880	0.000	0.814
S6	0.000	2.722	0.385
S7	0.000	-2.722	0.385
H8	0.000	3.644	-0.589
H9	0.000	-3.644	-0.589
H10	0.887	1.282	-1.336
H11	-0.887	1.282	-1.336
H12	-0.887	-1.282	-1.336
H13	0.887	-1.282	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5240	1.5240	1.0948	1.0948	2.7309	2.7309	3.7208	3.7208	2.1621	2.1621	2.1621	2.1621
C2	1.5240		2.5140	2.1550	2.1550	1.8226	4.1240	2.3896	4.9023	1.0923	1.0923	2.7635	2.7635
C3	1.5240	2.5140		2.1550	2.1550	4.1240	1.8226	4.9023	2.3896	2.7635	2.7635	1.0923	1.0923
H4	1.0948	2.1550	2.1550		1.7595	2.8924	2.8924	4.0027	4.0027	2.5029	3.0638	3.0638	2.5029
H5	1.0948	2.1550	2.1550	1.7595		2.8924	2.8924	4.0027	4.0027	3.0638	2.5029	2.5029	3.0638
S6	2.7309	1.8226	4.1240	2.8924	2.8924		5.4437	1.3416	6.4400	2.4134	2.4134	4.4471	4.4471
S7	2.7309	4.1240	1.8226	2.8924	2.8924	5.4437		6.4400	1.3416	4.4471	4.4471	2.4134	2.4134
H8	3.7208	2.3896	4.9023	4.0027	4.0027	1.3416	6.4400		7.2881	2.6318	2.6318	5.0603	5.0603
H9	3.7208	4.9023	2.3896	4.0027	4.0027	6.4400	1.3416	7.2881		5.0603	5.0603	2.6318	2.6318
H10	2.1621	1.0923	2.7635	2.5029	3.0638	2.4134	4.4471	2.6318	5.0603		1.7745	3.1174	2.5631
H11	2.1621	1.0923	2.7635	3.0638	2.5029	2.4134	4.4471	2.6318	5.0603	1.7745		2.5631	3.1174
H12	2.1621	2.7635	1.0923	3.0638	2.5029	4.4471	2.4134	5.0603	2.6318	3.1174	2.5631		1.7745
H13	2.1621	2.7635	1.0923	2.5029	3.0638	4.4471	2.4134	5.0603	2.6318	2.5631	3.1174	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.056	C1	C2	H10	110.371
C1	C2	H11	110.371	C1	C3	S7	109.056
C1	C3	H12	110.371	C1	C3	H13	110.371
C2	C1	C3	111.142	C2	C1	H4	109.665
C2	C1	H5	109.665	C2	S6	H8	96.910
C3	C1	H4	109.665	C3	C1	H5	109.665
C3	S7	H9	96.910	H4	C1	H5	106.946
S6	C2	H10	109.195	S6	C2	H11	109.195
S7	C3	H12	109.195	S7	C3	H13	109.195
H10	C2	H11	108.629	H12	C3	H13	108.629

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.251
2	C	-0.276
3	C	-0.276
4	H	0.167
5	H	0.167
6	S	-0.262
7	S	-0.262
8	H	0.173
9	H	0.173
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162

<r²>	343.287
(<r²>)^1/2	18.528

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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