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	hartrees
Energy at 0K	-911.139832
Energy at 298.15K	-911.148084
Nuclear repulsion energy	267.186957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2954	32.63
2	A₁	3078	2939	4.49
3	A₁	2754	2630	6.60
4	A₁	1551	1481	8.64
5	A₁	1538	1469	0.38
6	A₁	1333	1273	35.82
7	A₁	1100	1051	4.91
8	A₁	855	817	0.47
9	A₁	804	767	1.44
10	A₁	300	286	0.42
11	A₁	130	124	0.19
12	A₂	3138	2997	0.00
13	A₂	1368	1307	0.00
14	A₂	1160	1108	0.00
15	A₂	856	817	0.00
16	A₂	156	149	0.00
17	A₂	43	41	0.00
18	B₁	3158	3015	22.67
19	B₁	3120	2979	0.55
20	B₁	1318	1259	2.97
21	B₁	1042	995	5.13
22	B₁	776	741	7.37
23	B₁	127	121	41.09
24	B₁	91	87	7.45
25	B₂	3083	2944	4.32
26	B₂	2754	2630	21.14
27	B₂	1530	1461	7.86
28	B₂	1392	1329	17.43
29	B₂	1282	1224	2.74
30	B₂	1059	1011	0.24
31	B₂	914	872	0.00
32	B₂	713	681	2.80
33	B₂	334	319	8.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.182
C2	0.000	1.257	-0.700
C3	0.000	-1.257	-0.700
H4	0.887	0.000	0.824
H5	-0.887	0.000	0.824
S6	0.000	2.734	0.382
S7	0.000	-2.734	0.382
H8	0.000	3.643	-0.609
H9	0.000	-3.643	-0.609
H10	0.891	1.263	-1.333
H11	-0.891	1.263	-1.333
H12	-0.891	-1.263	-1.333
H13	0.891	-1.263	-1.333

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5357	1.5357	1.0949	1.0949	2.7412	2.7412	3.7276	3.7276	2.1646	2.1646	2.1646	2.1646
C2	1.5357		2.5141	2.1657	2.1657	1.8306	4.1350	2.3875	4.9007	1.0932	1.0932	2.7470	2.7470
C3	1.5357	2.5141		2.1657	2.1657	4.1350	1.8306	4.9007	2.3875	2.7470	2.7470	1.0932	1.0932
H4	1.0949	2.1657	2.1657		1.7733	2.9080	2.9080	4.0137	4.0137	2.5001	3.0678	3.0678	2.5001
H5	1.0949	2.1657	2.1657	1.7733		2.9080	2.9080	4.0137	4.0137	3.0678	2.5001	2.5001	3.0678
S6	2.7412	1.8306	4.1350	2.9080	2.9080		5.4679	1.3440	6.4531	2.4285	2.4285	4.4396	4.4396
S7	2.7412	4.1350	1.8306	2.9080	2.9080	5.4679		6.4531	1.3440	4.4396	4.4396	2.4285	2.4285
H8	3.7276	2.3875	4.9007	4.0137	4.0137	1.3440	6.4531		7.2855	2.6424	2.6424	5.0385	5.0385
H9	3.7276	4.9007	2.3875	4.0137	4.0137	6.4531	1.3440	7.2855		5.0385	5.0385	2.6424	2.6424
H10	2.1646	1.0932	2.7470	2.5001	3.0678	2.4285	4.4396	2.6424	5.0385		1.7824	3.0917	2.5261
H11	2.1646	1.0932	2.7470	3.0678	2.5001	2.4285	4.4396	2.6424	5.0385	1.7824		2.5261	3.0917
H12	2.1646	2.7470	1.0932	3.0678	2.5001	4.4396	2.4285	5.0385	2.6424	3.0917	2.5261		1.7824
H13	2.1646	2.7470	1.0932	2.5001	3.0678	4.4396	2.4285	5.0385	2.6424	2.5261	3.0917	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.722	C1	C2	H10	109.704
C1	C2	H11	109.704	C1	C3	S7	108.722
C1	C3	H12	109.704	C1	C3	H13	109.704
C2	C1	C3	109.879	C2	C1	H4	109.694
C2	C1	H5	109.694	C2	S6	H8	96.329
C3	C1	H4	109.694	C3	C1	H5	109.694
C3	S7	H9	96.329	H4	C1	H5	108.161
S6	C2	H10	109.738	S6	C2	H11	109.738
S7	C3	H12	109.738	S7	C3	H13	109.738
H10	C2	H11	109.223	H12	C3	H13	109.223

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

using model chemistry: B1B95/3-21G*

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	-0.456
2	C	-0.578
3	C	-0.578
4	H	0.249
5	H	0.249
6	S	-0.058
7	S	-0.058
8	H	0.133
9	H	0.133
10	H	0.241
11	H	0.241
12	H	0.241
13	H	0.241

<r²>	345.415
(<r²>)^1/2	18.585

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

using model chemistry: B1B95/3-21G*

States and conformations

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