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	hartrees
Energy at 0K	-913.399218
Energy at 298.15K	-913.407975
HF Energy	-913.399218
Nuclear repulsion energy	268.100739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	2897	54.80
2	A₁	3175	2872	4.11
3	A₁	2849	2578	0.90
4	A₁	1627	1472	4.13
5	A₁	1614	1460	0.09
6	A₁	1422	1286	24.74
7	A₁	1173	1061	2.17
8	A₁	922	834	0.24
9	A₁	841	761	1.35
10	A₁	316	286	0.34
11	A₁	138	125	0.39
12	A₂	3240	2931	0.00
13	A₂	1440	1302	0.00
14	A₂	1203	1089	0.00
15	A₂	900	814	0.00
16	A₂	205	185	0.00
17	A₂	96	87	0.00
18	B₁	3255	2945	32.92
19	B₁	3206	2900	2.75
20	B₁	1385	1253	1.54
21	B₁	1108	1003	2.66
22	B₁	802	726	2.24
23	B₁	194	176	34.61
24	B₁	104	94	0.06
25	B₂	3194	2889	8.28
26	B₂	2849	2578	6.43
27	B₂	1612	1458	4.38
28	B₂	1516	1372	13.30
29	B₂	1350	1221	24.67
30	B₂	1119	1012	0.12
31	B₂	976	883	1.08
32	B₂	753	681	7.64
33	B₂	357	323	7.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.165
C2	0.000	1.259	-0.695
C3	0.000	-1.259	-0.695
H4	0.872	0.000	0.809
H5	-0.872	0.000	0.809
S6	0.000	2.732	0.381
S7	0.000	-2.732	0.381
H8	0.000	3.658	-0.574
H9	0.000	-3.658	-0.574
H10	0.878	1.285	-1.325
H11	-0.878	1.285	-1.325
H12	-0.878	-1.285	-1.325
H13	0.878	-1.285	-1.325

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5249	1.5249	1.0838	1.0838	2.7409	2.7409	3.7321	3.7321	2.1547	2.1547	2.1547	2.1547
C2	1.5249		2.5177	2.1466	2.1466	1.8244	4.1337	2.4025	4.9186	1.0805	1.0805	2.7640	2.7640
C3	1.5249	2.5177		2.1466	2.1466	4.1337	1.8244	4.9186	2.4025	2.7640	2.7640	1.0805	1.0805
H4	1.0838	2.1466	2.1466		1.7437	2.9000	2.9000	4.0068	4.0068	2.4911	3.0441	3.0441	2.4911
H5	1.0838	2.1466	2.1466	1.7437		2.9000	2.9000	4.0068	4.0068	3.0441	2.4911	2.4911	3.0441
S6	2.7409	1.8244	4.1337	2.9000	2.9000		5.4648	1.3294	6.4615	2.4025	2.4025	4.4520	4.4520
S7	2.7409	4.1337	1.8244	2.9000	2.9000	5.4648		6.4615	1.3294	4.4520	4.4520	2.4025	2.4025
H8	3.7321	2.4025	4.9186	4.0068	4.0068	1.3294	6.4615		7.3165	2.6392	2.6392	5.0768	5.0768
H9	3.7321	4.9186	2.4025	4.0068	4.0068	6.4615	1.3294	7.3165		5.0768	5.0768	2.6392	2.6392
H10	2.1547	1.0805	2.7640	2.4911	3.0441	2.4025	4.4520	2.6392	5.0768		1.7554	3.1129	2.5707
H11	2.1547	1.0805	2.7640	3.0441	2.4911	2.4025	4.4520	2.6392	5.0768	1.7554		2.5707	3.1129
H12	2.1547	2.7640	1.0805	3.0441	2.4911	4.4520	2.4025	5.0768	2.6392	3.1129	2.5707		1.7554
H13	2.1547	2.7640	1.0805	2.4911	3.0441	4.4520	2.4025	5.0768	2.6392	2.5707	3.1129	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.516	C1	C2	H10	110.430
C1	C2	H11	110.430	C1	C3	S7	109.516
C1	C3	H12	110.430	C1	C3	H13	110.430
C2	C1	C3	111.288	C2	C1	H4	109.585
C2	C1	H5	109.585	C2	S6	H8	98.014
C3	C1	H4	109.585	C3	C1	H5	109.585
C3	S7	H9	98.014	H4	C1	H5	107.121
S6	C2	H10	108.889	S6	C2	H11	108.889
S7	C3	H12	108.889	S7	C3	H13	108.889
H10	C2	H11	108.649	H12	C3	H13	108.649

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.914
2	C	-0.351
3	C	-0.351
4	H	0.427
5	H	0.427
6	S	-0.404
7	S	-0.404
8	H	0.009
9	H	0.009
10	H	0.388
11	H	0.388
12	H	0.388
13	H	0.388

<r²>	345.908
(<r²>)^1/2	18.599

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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