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	hartrees
Energy at 0K	-913.341579
Energy at 298.15K	-913.350362
Nuclear repulsion energy	267.703415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	2918	77.18
2	A₁	3204	2897	4.96
3	A₁	2829	2558	8.44
4	A₁	1642	1485	2.50
5	A₁	1629	1473	0.01
6	A₁	1445	1307	50.69
7	A₁	1183	1070	5.30
8	A₁	930	841	1.29
9	A₁	846	765	2.79
10	A₁	318	287	0.54
11	A₁	139	125	0.33
12	A₂	3266	2953	0.00
13	A₂	1456	1317	0.00
14	A₂	1225	1108	0.00
15	A₂	908	822	0.00
16	A₂	203	184	0.00
17	A₂	97	87	0.00
18	B₁	3282	2968	60.53
19	B₁	3235	2926	1.97
20	B₁	1402	1268	4.54
21	B₁	1125	1017	8.61
22	B₁	809	731	4.38
23	B₁	193	174	51.30
24	B₁	106	96	0.00
25	B₂	3218	2910	7.56
26	B₂	2829	2558	24.22
27	B₂	1627	1471	3.93
28	B₂	1533	1387	21.82
29	B₂	1370	1239	29.80
30	B₂	1126	1018	0.24
31	B₂	987	893	1.45
32	B₂	755	682	7.65
33	B₂	359	325	8.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.169
C2	0.000	1.259	-0.694
C3	0.000	-1.259	-0.694
H4	0.872	0.000	0.814
H5	-0.872	0.000	0.814
S6	0.000	2.738	0.380
S7	0.000	-2.738	0.380
H8	0.000	3.655	-0.586
H9	0.000	-3.655	-0.586
H10	0.878	1.284	-1.325
H11	-0.878	1.284	-1.325
H12	-0.878	-1.284	-1.325
H13	0.878	-1.284	-1.325

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5267	1.5267	1.0849	1.0849	2.7465	2.7465	3.7323	3.7323	2.1571	2.1571	2.1571	2.1571
C2	1.5267		2.5188	2.1495	2.1495	1.8274	4.1394	2.3980	4.9156	1.0818	1.0818	2.7642	2.7642
C3	1.5267	2.5188		2.1495	2.1495	4.1394	1.8274	4.9156	2.3980	2.7642	2.7642	1.0818	1.0818
H4	1.0849	2.1495	2.1495		1.7449	2.9067	2.9067	4.0102	4.0102	2.4948	3.0478	3.0478	2.4948
H5	1.0849	2.1495	2.1495	1.7449		2.9067	2.9067	4.0102	4.0102	3.0478	2.4948	2.4948	3.0478
S6	2.7465	1.8274	4.1394	2.9067	2.9067		5.4769	1.3315	6.4660	2.4062	2.4062	4.4564	4.4564
S7	2.7465	4.1394	1.8274	2.9067	2.9067	5.4769		6.4660	1.3315	4.4564	4.4564	2.4062	2.4062
H8	3.7323	2.3980	4.9156	4.0102	4.0102	1.3315	6.4660		7.3101	2.6337	2.6337	5.0710	5.0710
H9	3.7323	4.9156	2.3980	4.0102	4.0102	6.4660	1.3315	7.3101		5.0710	5.0710	2.6337	2.6337
H10	2.1571	1.0818	2.7642	2.4948	3.0478	2.4062	4.4564	2.6337	5.0710		1.7566	3.1121	2.5689
H11	2.1571	1.0818	2.7642	3.0478	2.4948	2.4062	4.4564	2.6337	5.0710	1.7566		2.5689	3.1121
H12	2.1571	2.7642	1.0818	3.0478	2.4948	4.4564	2.4062	5.0710	2.6337	3.1121	2.5689		1.7566
H13	2.1571	2.7642	1.0818	2.4948	3.0478	4.4564	2.4062	5.0710	2.6337	2.5689	3.1121	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.618	C1	C2	H10	110.416
C1	C2	H11	110.416	C1	C3	S7	109.618
C1	C3	H12	110.416	C1	C3	H13	110.416
C2	C1	C3	111.164	C2	C1	H4	109.631
C2	C1	H5	109.631	C2	S6	H8	97.537
C3	C1	H4	109.631	C3	C1	H5	109.631
C3	S7	H9	97.537	H4	C1	H5	107.064
S6	C2	H10	108.893	S6	C2	H11	108.893
S7	C3	H12	108.893	S7	C3	H13	108.893
H10	C2	H11	108.565	H12	C3	H13	108.565

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.440	0.475	0.513
2	C	-0.541	-0.244	-0.557
3	C	-0.541	-0.244	-0.557
4	H	0.243	-0.009	0.039
5	H	0.243	-0.009	0.040
6	S	-0.101	-0.405	-0.378
7	S	-0.101	-0.405	-0.378
8	H	0.135	0.236	0.250
9	H	0.135	0.236	0.250
10	H	0.242	0.092	0.195
11	H	0.242	0.092	0.193
12	H	0.242	0.092	0.193
13	H	0.242	0.092	0.195

	x	y	z	Total
	0.000	0.000	-3.239	3.239
CHELPG
AIM
ESP	0.009	0.000	-3.293	3.293

<r²>	347.211
(<r²>)^1/2	18.634

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

using model chemistry: HF/6-311G*

States and conformations

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