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	hartrees
Energy at 0K	-915.384067
Energy at 298.15K	-915.392498
Nuclear repulsion energy	266.887947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2952	53.71
2	A₁	3058	2936	0.03
3	A₁	2714	2606	6.11
4	A₁	1505	1445	4.40
5	A₁	1493	1433	0.23
6	A₁	1307	1254	39.24
7	A₁	1105	1061	2.60
8	A₁	859	825	1.06
9	A₁	795	764	0.68
10	A₁	298	286	0.40
11	A₁	127	122	0.23
12	A₂	3125	3000	0.00
13	A₂	1331	1278	0.00
14	A₂	1118	1074	0.00
15	A₂	840	807	0.00
16	A₂	178	171	0.00
17	A₂	94	90	0.00
18	B₁	3138	3013	24.52
19	B₁	3102	2978	0.28
20	B₁	1279	1228	3.52
21	B₁	1026	985	4.34
22	B₁	759	729	3.85
23	B₁	170	163	41.71
24	B₁	102	98	0.01
25	B₂	3068	2945	2.98
26	B₂	2714	2606	17.89
27	B₂	1486	1427	3.39
28	B₂	1387	1331	22.07
29	B₂	1244	1195	12.10
30	B₂	1071	1029	0.01
31	B₂	902	866	0.36
32	B₂	714	685	3.42
33	B₂	330	316	8.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.164
C2	0.000	1.259	-0.700
C3	0.000	-1.259	-0.700
H4	0.882	0.000	0.816
H5	-0.882	0.000	0.816
S6	0.000	2.739	0.385
S7	0.000	-2.739	0.385
H8	0.000	3.657	-0.600
H9	0.000	-3.657	-0.600
H10	0.889	1.281	-1.338
H11	-0.889	1.281	-1.338
H12	-0.889	-1.281	-1.338
H13	0.889	-1.281	-1.338

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5270	1.5270	1.0966	1.0966	2.7477	2.7477	3.7355	3.7355	2.1648	2.1648	2.1648	2.1648
C2	1.5270		2.5187	2.1586	2.1586	1.8347	4.1428	2.3994	4.9171	1.0945	1.0945	2.7660	2.7660
C3	1.5270	2.5187		2.1586	2.1586	4.1428	1.8347	4.9171	2.3994	2.7660	2.7660	1.0945	1.0945
H4	1.0966	2.1586	2.1586		1.7638	2.9092	2.9092	4.0189	4.0189	2.5058	3.0682	3.0682	2.5058
H5	1.0966	2.1586	2.1586	1.7638		2.9092	2.9092	4.0189	4.0189	3.0682	2.5058	2.5058	3.0682
S6	2.7477	1.8347	4.1428	2.9092	2.9092		5.4775	1.3464	6.4709	2.4260	2.4260	4.4630	4.4630
S7	2.7477	4.1428	1.8347	2.9092	2.9092	5.4775		6.4709	1.3464	4.4630	4.4630	2.4260	2.4260
H8	3.7355	2.3994	4.9171	4.0189	4.0189	1.3464	6.4709		7.3134	2.6418	2.6418	5.0711	5.0711
H9	3.7355	4.9171	2.3994	4.0189	4.0189	6.4709	1.3464	7.3134		5.0711	5.0711	2.6418	2.6418
H10	2.1648	1.0945	2.7660	2.5058	3.0682	2.4260	4.4630	2.6418	5.0711		1.7774	3.1181	2.5619
H11	2.1648	1.0945	2.7660	3.0682	2.5058	2.4260	4.4630	2.6418	5.0711	1.7774		2.5619	3.1181
H12	2.1648	2.7660	1.0945	3.0682	2.5058	4.4630	2.4260	5.0711	2.6418	3.1181	2.5619		1.7774
H13	2.1648	2.7660	1.0945	2.5058	3.0682	4.4630	2.4260	5.0711	2.6418	2.5619	3.1181	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.306	C1	C2	H10	110.251
C1	C2	H11	110.251	C1	C3	S7	109.306
C1	C3	H12	110.251	C1	C3	H13	110.251
C2	C1	C3	111.128	C2	C1	H4	109.638
C2	C1	H5	109.638	C2	S6	H8	96.725
C3	C1	H4	109.638	C3	C1	H5	109.638
C3	S7	H9	96.725	H4	C1	H5	107.071
S6	C2	H10	109.212	S6	C2	H11	109.212
S7	C3	H12	109.212	S7	C3	H13	109.212
H10	C2	H11	108.585	H12	C3	H13	108.585

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

using model chemistry: B3PW91/6-31+G**

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	-0.141
2	C	-0.489
3	C	-0.489
4	H	0.193
5	H	0.193
6	S	-0.097
7	S	-0.097
8	H	0.072
9	H	0.072
10	H	0.196
11	H	0.196
12	H	0.196
13	H	0.196

<r²>	347.099
(<r²>)^1/2	18.631

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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