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	hartrees
Energy at 0K	-910.523604
Energy at 298.15K	-910.531811
HF Energy	-910.523604
Nuclear repulsion energy	263.523357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3001	27.22
2	A₁	3091	2978	0.00
3	A₁	2504	2412	25.24
4	A₁	1553	1496	10.87
5	A₁	1536	1479	1.78
6	A₁	1325	1277	36.30
7	A₁	1096	1056	4.44
8	A₁	829	799	1.24
9	A₁	769	741	3.15
10	A₁	297	286	0.52
11	A₁	126	122	0.18
12	A₂	3174	3058	0.00
13	A₂	1378	1327	0.00
14	A₂	1155	1112	0.00
15	A₂	843	812	0.00
16	A₂	150	144	0.00
17	A₂	56	54	0.00
18	B₁	3187	3070	17.63
19	B₁	3136	3021	0.15
20	B₁	1323	1274	2.09
21	B₁	1027	989	2.83
22	B₁	779	750	8.76
23	B₁	118	114	47.24
24	B₁	95	92	18.46
25	B₂	3109	2994	2.05
26	B₂	2504	2412	40.47
27	B₂	1526	1470	7.03
28	B₂	1400	1349	26.14
29	B₂	1277	1230	6.11
30	B₂	1071	1032	0.81
31	B₂	873	841	2.07
32	B₂	670	645	6.69
33	B₂	334	322	15.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
C2	0.000	1.249	-0.732
C3	0.000	-1.249	-0.732
H4	0.888	0.000	0.791
H5	-0.888	0.000	0.791
S6	0.000	2.766	0.404
S7	0.000	-2.766	0.404
H8	0.000	3.707	-0.595
H9	0.000	-3.707	-0.595
H10	0.897	1.286	-1.356
H11	-0.897	1.286	-1.356
H12	-0.897	-1.286	-1.356
H13	0.897	-1.286	-1.356

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5283	1.5283	1.0961	1.0961	2.7779	2.7779	3.7810	3.7810	2.1725	2.1725	2.1725	2.1725
C2	1.5283		2.4982	2.1608	2.1608	1.8955	4.1729	2.4619	4.9582	1.0928	1.0928	2.7601	2.7601
C3	1.5283	2.4982		2.1608	2.1608	4.1729	1.8955	4.9582	2.4619	2.7601	2.7601	1.0928	1.0928
H4	1.0961	2.1608	2.1608		1.7755	2.9307	2.9307	4.0562	4.0562	2.5026	3.0736	3.0736	2.5026
H5	1.0961	2.1608	2.1608	1.7755		2.9307	2.9307	4.0562	4.0562	3.0736	2.5026	2.5026	3.0736
S6	2.7779	1.8955	4.1729	2.9307	2.9307		5.5322	1.3726	6.5499	2.4686	2.4686	4.5077	4.5077
S7	2.7779	4.1729	1.8955	2.9307	2.9307	5.5322		6.5499	1.3726	4.5077	4.5077	2.4686	2.4686
H8	3.7810	2.4619	4.9582	4.0562	4.0562	1.3726	6.5499		7.4144	2.6920	2.6920	5.1295	5.1295
H9	3.7810	4.9582	2.4619	4.0562	4.0562	6.5499	1.3726	7.4144		5.1295	5.1295	2.6920	2.6920
H10	2.1725	1.0928	2.7601	2.5026	3.0736	2.4686	4.5077	2.6920	5.1295		1.7931	3.1348	2.5714
H11	2.1725	1.0928	2.7601	3.0736	2.5026	2.4686	4.5077	2.6920	5.1295	1.7931		2.5714	3.1348
H12	2.1725	2.7601	1.0928	3.0736	2.5026	4.5077	2.4686	5.1295	2.6920	3.1348	2.5714		1.7931
H13	2.1725	2.7601	1.0928	2.5026	3.0736	4.5077	2.4686	5.1295	2.6920	2.5714	3.1348	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	107.978	C1	C2	H10	110.868
C1	C2	H11	110.868	C1	C3	S7	107.978
C1	C3	H12	110.868	C1	C3	H13	110.868
C2	C1	C3	109.639	C2	C1	H4	109.750
C2	C1	H5	109.750	C2	S6	H8	96.446
C3	C1	H4	109.750	C3	C1	H5	109.750
C3	S7	H9	96.446	H4	C1	H5	108.180
S6	C2	H10	108.388	S6	C2	H11	108.388
S7	C3	H12	108.388	S7	C3	H13	108.388
H10	C2	H11	110.255	H12	C3	H13	110.255

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

using model chemistry: HSEh1PBE/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
1	C	-0.435
2	C	-0.667
3	C	-0.667
4	H	0.260
5	H	0.260
6	S	0.020
7	S	0.020
8	H	0.091
9	H	0.091
10	H	0.257
11	H	0.257
12	H	0.257
13	H	0.257

<r²>	353.734
(<r²>)^1/2	18.808

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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