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	hartrees
Energy at 0K	-913.399001
Energy at 298.15K	-913.407766
Nuclear repulsion energy	268.052853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	2915	54.73
2	A₁	3174	2890	4.15
3	A₁	2852	2596	0.90
4	A₁	1628	1482	4.13
5	A₁	1614	1470	0.10
6	A₁	1422	1295	24.70
7	A₁	1172	1067	2.17
8	A₁	921	839	0.23
9	A₁	841	765	1.36
10	A₁	316	288	0.34
11	A₁	138	125	0.39
12	A₂	3239	2949	0.00
13	A₂	1440	1311	0.00
14	A₂	1204	1096	0.00
15	A₂	900	819	0.00
16	A₂	201	183	0.00
17	A₂	94	86	0.00
18	B₁	3254	2963	32.77
19	B₁	3205	2918	2.79
20	B₁	1385	1261	1.52
21	B₁	1108	1009	2.62
22	B₁	802	730	2.27
23	B₁	189	172	34.70
24	B₁	104	95	0.03
25	B₂	3193	2907	8.29
26	B₂	2852	2596	6.38
27	B₂	1612	1468	4.35
28	B₂	1516	1381	13.30
29	B₂	1350	1229	24.88
30	B₂	1119	1018	0.12
31	B₂	975	888	1.08
32	B₂	752	685	7.68
33	B₂	356	325	7.40

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	2.733	0.380
S7	0.000	-2.733	0.380
H8	0.000	3.659	-0.573
H9	0.000	-3.659	-0.573
H10	0.878	1.286	-1.325
H11	-0.878	1.286	-1.325
H12	-0.878	-1.286	-1.325
H13	0.878	-1.286	-1.325

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5250	1.5250	1.0839	1.0839	2.7416	2.7416	3.7326	3.7326	2.1551	2.1551	2.1551	2.1551
C2	1.5250		2.5181	2.1468	2.1468	1.8248	4.1346	2.4027	4.9193	1.0806	1.0806	2.7647	2.7647
C3	1.5250	2.5181		2.1468	2.1468	4.1346	1.8248	4.9193	2.4027	2.7647	2.7647	1.0806	1.0806
H4	1.0839	2.1468	2.1468		1.7439	2.9008	2.9008	4.0073	4.0073	2.4915	3.0445	3.0445	2.4915
H5	1.0839	2.1468	2.1468	1.7439		2.9008	2.9008	4.0073	4.0073	3.0445	2.4915	2.4915	3.0445
S6	2.7416	1.8248	4.1346	2.9008	2.9008		5.4663	1.3291	6.4626	2.4027	2.4027	4.4532	4.4532
S7	2.7416	4.1346	1.8248	2.9008	2.9008	5.4663		6.4626	1.3291	4.4532	4.4532	2.4027	2.4027
H8	3.7326	2.4027	4.9193	4.0073	4.0073	1.3291	6.4626		7.3174	2.6392	2.6392	5.0777	5.0777
H9	3.7326	4.9193	2.4027	4.0073	4.0073	6.4626	1.3291	7.3174		5.0777	5.0777	2.6392	2.6392
H10	2.1551	1.0806	2.7647	2.4915	3.0445	2.4027	4.4532	2.6392	5.0777		1.7555	3.1138	2.5717
H11	2.1551	1.0806	2.7647	3.0445	2.4915	2.4027	4.4532	2.6392	5.0777	1.7555		2.5717	3.1138
H12	2.1551	2.7647	1.0806	3.0445	2.4915	4.4532	2.4027	5.0777	2.6392	3.1138	2.5717		1.7555
H13	2.1551	2.7647	1.0806	2.4915	3.0445	4.4532	2.4027	5.0777	2.6392	2.5717	3.1138	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.534	C1	C2	H10	110.443
C1	C2	H11	110.443	C1	C3	S7	109.534
C1	C3	H12	110.443	C1	C3	H13	110.443
C2	C1	C3	111.298	C2	C1	H4	109.583
C2	C1	H5	109.583	C2	S6	H8	98.020
C3	C1	H4	109.583	C3	C1	H5	109.583
C3	S7	H9	98.020	H4	C1	H5	107.118
S6	C2	H10	108.869	S6	C2	H11	108.869
S7	C3	H12	108.869	S7	C3	H13	108.869
H10	C2	H11	108.644	H12	C3	H13	108.644

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

using model chemistry: HF/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	-0.444
2	C	-0.382
3	C	-0.382
4	H	0.321
5	H	0.321
6	S	-0.337
7	S	-0.337
8	H	0.063
9	H	0.063
10	H	0.279
11	H	0.279
12	H	0.279
13	H	0.279

<r²>	346.062
(<r²>)^1/2	18.603

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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