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	hartrees
Energy at 0K	-913.154660
Energy at 298.15K	-913.163296
Nuclear repulsion energy	263.776568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	2941	48.99
2	A₁	3222	2909	3.21
3	A₁	2684	2423	35.64
4	A₁	1666	1505	8.04
5	A₁	1649	1489	0.31
6	A₁	1450	1309	47.78
7	A₁	1170	1056	7.14
8	A₁	892	805	2.22
9	A₁	810	732	6.12
10	A₁	313	282	0.79
11	A₁	136	122	0.40
12	A₂	3313	2991	0.00
13	A₂	1466	1324	0.00
14	A₂	1234	1114	0.00
15	A₂	922	833	0.00
16	A₂	177	160	0.00
17	A₂	97	88	0.00
18	B₁	3325	3002	33.40
19	B₁	3265	2948	3.39
20	B₁	1416	1279	1.67
21	B₁	1133	1023	2.42
22	B₁	831	751	4.76
23	B₁	164	148	67.59
24	B₁	103	93	0.02
25	B₂	3250	2935	5.95
26	B₂	2684	2423	65.80
27	B₂	1642	1482	8.45
28	B₂	1531	1382	23.32
29	B₂	1396	1260	23.64
30	B₂	1137	1027	0.01
31	B₂	939	848	3.72
32	B₂	700	632	14.70
33	B₂	355	321	16.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.153
C2	0.000	1.253	-0.719
C3	0.000	-1.253	-0.719
H4	0.872	0.000	0.795
H5	-0.872	0.000	0.795
S6	0.000	2.780	0.395
S7	0.000	-2.780	0.395
H8	0.000	3.728	-0.573
H9	0.000	-3.728	-0.573
H10	0.881	1.295	-1.341
H11	-0.881	1.295	-1.341
H12	-0.881	-1.295	-1.341
H13	0.881	-1.295	-1.341

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5264	1.5264	1.0831	1.0831	2.7909	2.7909	3.7980	3.7980	2.1643	2.1643	2.1643	2.1643
C2	1.5264		2.5069	2.1499	2.1499	1.8896	4.1846	2.4788	4.9835	1.0793	1.0793	2.7674	2.7674
C3	1.5264	2.5069		2.1499	2.1499	4.1846	1.8896	4.9835	2.4788	2.7674	2.7674	1.0793	1.0793
H4	1.0831	2.1499	2.1499		1.7446	2.9413	2.9413	4.0657	4.0657	2.4978	3.0516	3.0516	2.4978
H5	1.0831	2.1499	2.1499	1.7446		2.9413	2.9413	4.0657	4.0657	3.0516	2.4978	2.4978	3.0516
S6	2.7909	1.8896	4.1846	2.9413	2.9413		5.5607	1.3546	6.5799	2.4483	2.4483	4.5164	4.5164
S7	2.7909	4.1846	1.8896	2.9413	2.9413	5.5607		6.5799	1.3546	4.5164	4.5164	2.4483	2.4483
H8	3.7980	2.4788	4.9835	4.0657	4.0657	1.3546	6.5799		7.4559	2.6989	2.6989	5.1572	5.1572
H9	3.7980	4.9835	2.4788	4.0657	4.0657	6.5799	1.3546	7.4559		5.1572	5.1572	2.6989	2.6989
H10	2.1643	1.0793	2.7674	2.4978	3.0516	2.4483	4.5164	2.6989	5.1572		1.7615	3.1325	2.5903
H11	2.1643	1.0793	2.7674	3.0516	2.4978	2.4483	4.5164	2.6989	5.1572	1.7615		2.5903	3.1325
H12	2.1643	2.7674	1.0793	3.0516	2.4978	4.5164	2.4483	5.1572	2.6989	3.1325	2.5903		1.7615
H13	2.1643	2.7674	1.0793	2.4978	3.0516	4.5164	2.4483	5.1572	2.6989	2.5903	3.1325	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.106	C1	C2	H10	111.156
C1	C2	H11	111.156	C1	C3	S7	109.106
C1	C3	H12	111.156	C1	C3	H13	111.156
C2	C1	C3	110.400	C2	C1	H4	109.775
C2	C1	H5	109.775	C2	S6	H8	98.298
C3	C1	H4	109.775	C3	C1	H5	109.775
C3	S7	H9	98.298	H4	C1	H5	107.287
S6	C2	H10	107.972	S6	C2	H11	107.972
S7	C3	H12	107.972	S7	C3	H13	107.972
H10	C2	H11	109.370	H12	C3	H13	109.370

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

using model chemistry: HF/6-31G

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
1	C	-0.297	0.254
2	C	-0.542	-0.148
3	C	-0.542	-0.148
4	H	0.202	0.043
5	H	0.202	0.043
6	S	0.047	-0.451
7	S	0.047	-0.451
8	H	0.042	0.250
9	H	0.042	0.250
10	H	0.200	0.090
11	H	0.200	0.090
12	H	0.200	0.090
13	H	0.200	0.090

<r²>	356.690
(<r²>)^1/2	18.886

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

using model chemistry: HF/6-31G

States and conformations

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