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	hartrees
Energy at 0K	-910.940145
Energy at 298.15K	-910.948429
Nuclear repulsion energy	261.526982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2994	31.77
2	A₁	3077	2969	0.14
3	A₁	2458	2372	32.65
4	A₁	1561	1506	8.09
5	A₁	1540	1486	0.56
6	A₁	1318	1272	35.72
7	A₁	1075	1037	4.43
8	A₁	816	788	1.54
9	A₁	745	718	2.95
10	A₁	289	279	0.56
11	A₁	126	121	0.20
12	A₂	3157	3046	0.00
13	A₂	1375	1327	0.00
14	A₂	1145	1105	0.00
15	A₂	839	810	0.00
16	A₂	161	155	0.00
17	A₂	93	89	0.00
18	B₁	3170	3058	24.37
19	B₁	3116	3007	0.62
20	B₁	1316	1270	1.75
21	B₁	1019	983	2.46
22	B₁	775	748	7.23
23	B₁	146	141	57.36
24	B₁	98	94	0.23
25	B₂	3096	2987	1.74
26	B₂	2458	2372	45.21
27	B₂	1532	1478	6.16
28	B₂	1397	1348	22.41
29	B₂	1271	1227	15.12
30	B₂	1039	1003	1.23
31	B₂	866	836	1.55
32	B₂	640	617	8.24
33	B₂	330	318	14.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.140
C2	0.000	1.258	-0.741
C3	0.000	-1.258	-0.741
H4	0.887	0.000	0.782
H5	-0.887	0.000	0.782
S6	0.000	2.792	0.410
S7	0.000	-2.792	0.410
H8	0.000	3.733	-0.594
H9	0.000	-3.733	-0.594
H10	0.896	1.303	-1.363
H11	-0.896	1.303	-1.363
H12	-0.896	-1.303	-1.363
H13	0.896	-1.303	-1.363

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5363	1.5363	1.0949	1.0949	2.8049	2.8049	3.8046	3.8046	2.1814	2.1814	2.1814	2.1814
C2	1.5363		2.5167	2.1658	2.1658	1.9174	4.2106	2.4791	4.9937	1.0915	1.0915	2.7836	2.7836
C3	1.5363	2.5167		2.1658	2.1658	4.2106	1.9174	4.9937	2.4791	2.7836	2.7836	1.0915	1.0915
H4	1.0949	2.1658	2.1658		1.7739	2.9529	2.9529	4.0764	4.0764	2.5096	3.0785	3.0785	2.5096
H5	1.0949	2.1658	2.1658	1.7739		2.9529	2.9529	4.0764	4.0764	3.0785	2.5096	2.5096	3.0785
S6	2.8049	1.9174	4.2106	2.9529	2.9529		5.5837	1.3761	6.6018	2.4825	2.4825	4.5509	4.5509
S7	2.8049	4.2106	1.9174	2.9529	2.9529	5.5837		6.6018	1.3761	4.5509	4.5509	2.4825	2.4825
H8	3.8046	2.4791	4.9937	4.0764	4.0764	1.3761	6.6018		7.4662	2.7021	2.7021	5.1723	5.1723
H9	3.8046	4.9937	2.4791	4.0764	4.0764	6.6018	1.3761	7.4662		5.1723	5.1723	2.7021	2.7021
H10	2.1814	1.0915	2.7836	2.5096	3.0785	2.4825	4.5509	2.7021	5.1723		1.7921	3.1622	2.6053
H11	2.1814	1.0915	2.7836	3.0785	2.5096	2.4825	4.5509	2.7021	5.1723	1.7921		2.6053	3.1622
H12	2.1814	2.7836	1.0915	3.0785	2.5096	4.5509	2.4825	5.1723	2.7021	3.1622	2.6053		1.7921
H13	2.1814	2.7836	1.0915	2.5096	3.0785	4.5509	2.4825	5.1723	2.7021	2.6053	3.1622	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.101	C1	C2	H10	111.098
C1	C2	H11	111.098	C1	C3	S7	108.101
C1	C3	H12	111.098	C1	C3	H13	111.098
C2	C1	C3	109.986	C2	C1	H4	109.657
C2	C1	H5	109.657	C2	S6	H8	96.265
C3	C1	H4	109.657	C3	C1	H5	109.657
C3	S7	H9	96.265	H4	C1	H5	108.200
S6	C2	H10	108.025	S6	C2	H11	108.025
S7	C3	H12	108.025	S7	C3	H13	108.025
H10	C2	H11	110.365	H12	C3	H13	110.365

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.381	0.286
2	C	-0.594	-0.537
3	C	-0.594	-0.537
4	H	0.233	0.093
5	H	0.233	0.094
6	S	0.017	-0.361
7	S	0.017	-0.361
8	H	0.072	0.240
9	H	0.072	0.240
10	H	0.231	0.212
11	H	0.231	0.210
12	H	0.231	0.210
13	H	0.231	0.212

	x	y	z	Total
	0.000	0.000	-3.542	3.542
CHELPG
AIM
ESP	0.008	0.000	-3.595	3.595

<r²>	359.592
(<r²>)^1/2	18.963

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

using model chemistry: B3LYP/3-21G

States and conformations

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