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	hartrees
Energy at 0K	-915.623880
Energy at 298.15K	-915.632318
Nuclear repulsion energy	266.939448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2948	43.87
2	A₁	3025	2925	0.89
3	A₁	2682	2594	1.00
4	A₁	1511	1461	5.52
5	A₁	1494	1445	0.18
6	A₁	1294	1251	21.61
7	A₁	1091	1055	1.49
8	A₁	845	817	0.33
9	A₁	781	756	0.27
10	A₁	295	285	0.24
11	A₁	127	123	0.29
12	A₂	3088	2986	0.00
13	A₂	1331	1287	0.00
14	A₂	1110	1074	0.00
15	A₂	838	811	0.00
16	A₂	186	180	0.00
17	A₂	94	91	0.00
18	B₁	3101	2999	20.85
19	B₁	3056	2956	1.39
20	B₁	1276	1234	2.04
21	B₁	1018	985	3.42
22	B₁	756	731	3.19
23	B₁	178	172	27.61
24	B₁	98	95	0.13
25	B₂	3041	2941	4.75
26	B₂	2682	2594	4.58
27	B₂	1490	1441	3.60
28	B₂	1376	1330	11.49
29	B₂	1239	1198	16.73
30	B₂	1050	1015	0.09
31	B₂	895	866	0.01
32	B₂	692	670	4.80
33	B₂	329	319	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.160
C2	0.000	1.261	-0.702
C3	0.000	-1.261	-0.702
H4	0.878	0.000	0.810
H5	-0.878	0.000	0.810
S6	0.000	2.739	0.387
S7	0.000	-2.739	0.387
H8	0.000	3.662	-0.588
H9	0.000	-3.662	-0.588
H10	0.885	1.289	-1.336
H11	-0.885	1.289	-1.336
H12	-0.885	-1.289	-1.336
H13	0.885	-1.289	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5275	1.5275	1.0924	1.0924	2.7484	2.7484	3.7373	3.7373	2.1641	2.1641	2.1641	2.1641
C2	1.5275		2.5219	2.1557	2.1557	1.8360	4.1456	2.4035	4.9240	1.0893	1.0893	2.7725	2.7725
C3	1.5275	2.5219		2.1557	2.1557	4.1456	1.8360	4.9240	2.4035	2.7725	2.7725	1.0893	1.0893
H4	1.0924	2.1557	2.1557		1.7559	2.9072	2.9072	4.0166	4.0166	2.5034	3.0620	3.0620	2.5034
H5	1.0924	2.1557	2.1557	1.7559		2.9072	2.9072	4.0166	4.0166	3.0620	2.5034	2.5034	3.0620
S6	2.7484	1.8360	4.1456	2.9072	2.9072		5.4781	1.3423	6.4746	2.4200	2.4200	4.4695	4.4695
S7	2.7484	4.1456	1.8360	2.9072	2.9072	5.4781		6.4746	1.3423	4.4695	4.4695	2.4200	2.4200
H8	3.7373	2.4035	4.9240	4.0166	4.0166	1.3423	6.4746		7.3235	2.6410	2.6410	5.0845	5.0845
H9	3.7373	4.9240	2.4035	4.0166	4.0166	6.4746	1.3423	7.3235		5.0845	5.0845	2.6410	2.6410
H10	2.1641	1.0893	2.7725	2.5034	3.0620	2.4200	4.4695	2.6410	5.0845		1.7706	3.1272	2.5776
H11	2.1641	1.0893	2.7725	3.0620	2.5034	2.4200	4.4695	2.6410	5.0845	1.7706		2.5776	3.1272
H12	2.1641	2.7725	1.0893	3.0620	2.5034	4.4695	2.4200	5.0845	2.6410	3.1272	2.5776		1.7706
H13	2.1641	2.7725	1.0893	2.5034	3.0620	4.4695	2.4200	5.0845	2.6410	2.5776	3.1272	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.255	C1	C2	H10	110.466
C1	C2	H11	110.466	C1	C3	S7	109.255
C1	C3	H12	110.466	C1	C3	H13	110.466
C2	C1	C3	111.280	C2	C1	H4	109.623
C2	C1	H5	109.623	C2	S6	H8	97.042
C3	C1	H4	109.623	C3	C1	H5	109.623
C3	S7	H9	97.042	H4	C1	H5	106.969
S6	C2	H10	108.946	S6	C2	H11	108.946
S7	C3	H12	108.946	S7	C3	H13	108.946
H10	C2	H11	108.729	H12	C3	H13	108.729

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.205
2	C	-0.243
3	C	-0.243
4	H	0.192
5	H	0.192
6	S	-0.357
7	S	-0.357
8	H	0.150
9	H	0.150
10	H	0.180
11	H	0.180
12	H	0.180
13	H	0.180

<r²>	347.682
(<r²>)^1/2	18.646

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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