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	hartrees
Energy at 0K	-915.555435
Energy at 298.15K	-915.564136
HF Energy	-915.555435
Nuclear repulsion energy	267.987804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2944	43.38
2	A₁	3056	2923	1.45
3	A₁	2812	2690	0.74
4	A₁	1500	1435	6.41
5	A₁	1488	1423	0.81
6	A₁	1313	1256	19.41
7	A₁	1111	1063	1.26
8	A₁	874	836	0.32
9	A₁	806	771	0.25
10	A₁	303	290	0.25
11	A₁	139	133	0.29
12	A₂	3124	2989	0.00
13	A₂	1343	1285	0.00
14	A₂	1128	1079	0.00
15	A₂	834	798	0.00
16	A₂	231	221	0.00
17	A₂	105	100	0.00
18	B₁	3135	2999	19.84
19	B₁	3094	2960	1.58
20	B₁	1290	1234	1.96
21	B₁	1024	979	3.09
22	B₁	744	712	3.35
23	B₁	227	217	30.03
24	B₁	106	102	0.36
25	B₂	3072	2939	5.25
26	B₂	2812	2690	4.68
27	B₂	1483	1419	2.82
28	B₂	1399	1338	13.71
29	B₂	1254	1199	11.81
30	B₂	1073	1027	0.00
31	B₂	919	879	0.22
32	B₂	720	689	4.36
33	B₂	342	327	6.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
C2	0.000	1.217	-0.675
C3	0.000	-1.217	-0.675
H4	0.849	0.000	0.776
H5	-0.849	0.000	0.776
S6	0.000	2.642	0.348
S7	0.000	-2.642	0.348
H8	0.000	3.506	-0.307
H9	0.000	-3.506	-0.307
H10	0.847	1.210	-1.276
H11	-0.847	1.210	-1.276
H12	-0.847	-1.210	-1.276
H13	0.847	-1.210	-1.276

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4930	1.4930	1.0316	1.0316	2.6472	2.6472	3.5412	3.5412	2.0814	2.0814	2.0814	2.0814
C2	1.4930		2.4336	2.0753	2.0753	1.7547	3.9925	2.3189	4.7373	1.0386	1.0386	2.6401	2.6401
C3	1.4930	2.4336		2.0753	2.0753	3.9925	1.7547	4.7373	2.3189	2.6401	2.6401	1.0386	1.0386
H4	1.0316	2.0753	2.0753		1.6985	2.8084	2.8084	3.7665	3.7665	2.3822	2.9245	2.9245	2.3822
H5	1.0316	2.0753	2.0753	1.6985		2.8084	2.8084	3.7665	3.7665	2.9245	2.3822	2.3822	2.9245
S6	2.6472	1.7547	3.9925	2.8084	2.8084		5.2850	1.0836	6.1834	2.3248	2.3248	4.2661	4.2661
S7	2.6472	3.9925	1.7547	2.8084	2.8084	5.2850		6.1834	1.0836	4.2661	4.2661	2.3248	2.3248
H8	3.5412	2.3189	4.7373	3.7665	3.7665	1.0836	6.1834		7.0124	2.6320	2.6320	4.8892	4.8892
H9	3.5412	4.7373	2.3189	3.7665	3.7665	6.1834	1.0836	7.0124		4.8892	4.8892	2.6320	2.6320
H10	2.0814	1.0386	2.6401	2.3822	2.9245	2.3248	4.2661	2.6320	4.8892		1.6943	2.9549	2.4210
H11	2.0814	1.0386	2.6401	2.9245	2.3822	2.3248	4.2661	2.6320	4.8892	1.6943		2.4210	2.9549
H12	2.0814	2.6401	1.0386	2.9245	2.3822	4.2661	2.3248	4.8892	2.6320	2.9549	2.4210		1.6943
H13	2.0814	2.6401	1.0386	2.3822	2.9245	4.2661	2.3248	4.8892	2.6320	2.4210	2.9549	1.6943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.928	C1	C2	H10	109.287
C1	C2	H11	109.287	C1	C3	S7	108.928
C1	C3	H12	109.287	C1	C3	H13	109.287
C2	C1	C3	109.171	C2	C1	H4	109.208
C2	C1	H5	109.208	C2	S6	H8	107.191
C3	C1	H4	109.208	C3	C1	H5	109.208
C3	S7	H9	107.191	H4	C1	H5	110.815
S6	C2	H10	110.010	S6	C2	H11	110.010
S7	C3	H12	110.010	S7	C3	H13	110.010
H10	C2	H11	109.301	H12	C3	H13	109.301

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

using model chemistry: wB97X-D/aug-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	-0.292
2	C	-0.474
3	C	-0.474
4	H	0.303
5	H	0.303
6	S	-0.347
7	S	-0.347
8	H	0.132
9	H	0.132
10	H	0.266
11	H	0.266
12	H	0.266
13	H	0.266

<r²>	344.589
(<r²>)^1/2	18.563

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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