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	hartrees
Energy at 0K	-915.414163
Energy at 298.15K	-915.422631
Nuclear repulsion energy	266.480455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2956	51.09
2	A₁	3048	2942	0.28
3	A₁	2695	2601	2.00
4	A₁	1477	1425	3.08
5	A₁	1465	1414	0.32
6	A₁	1274	1230	22.47
7	A₁	1104	1065	1.21
8	A₁	856	826	0.21
9	A₁	793	765	0.60
10	A₁	297	287	0.27
11	A₁	125	121	0.15
12	A₂	3117	3007	0.00
13	A₂	1312	1266	0.00
14	A₂	1095	1056	0.00
15	A₂	828	799	0.00
16	A₂	193	187	0.00
17	A₂	97	93	0.00
18	B₁	3129	3020	31.34
19	B₁	3091	2983	0.28
20	B₁	1263	1219	2.55
21	B₁	1003	968	3.73
22	B₁	758	732	4.12
23	B₁	187	181	39.61
24	B₁	100	96	0.00
25	B₂	3057	2950	3.27
26	B₂	2695	2601	11.24
27	B₂	1460	1409	1.32
28	B₂	1365	1317	16.92
29	B₂	1213	1171	15.76
30	B₂	1076	1038	0.09
31	B₂	893	862	0.57
32	B₂	712	687	4.42
33	B₂	328	316	7.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.158
C2	0.000	1.260	-0.701
C3	0.000	-1.260	-0.701
H4	0.886	0.000	0.816
H5	-0.886	0.000	0.816
S6	0.000	2.739	0.388
S7	0.000	-2.739	0.388
H8	0.000	3.663	-0.605
H9	0.000	-3.663	-0.605
H10	0.893	1.287	-1.345
H11	-0.893	1.287	-1.345
H12	-0.893	-1.287	-1.345
H13	0.893	-1.287	-1.345

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5253	1.5253	1.1033	1.1033	2.7491	2.7491	3.7414	3.7414	2.1709	2.1709	2.1709	2.1709
C2	1.5253		2.5205	2.1620	2.1620	1.8370	4.1454	2.4044	4.9240	1.1012	1.1012	2.7751	2.7751
C3	1.5253	2.5205		2.1620	2.1620	4.1454	1.8370	4.9240	2.4044	2.7751	2.7751	1.1012	1.1012
H4	1.1033	2.1620	2.1620		1.7713	2.9106	2.9106	4.0272	4.0272	2.5150	3.0805	3.0805	2.5150
H5	1.1033	2.1620	2.1620	1.7713		2.9106	2.9106	4.0272	4.0272	3.0805	2.5150	2.5150	3.0805
S6	2.7491	1.8370	4.1454	2.9106	2.9106		5.4788	1.3560	6.4787	2.4310	2.4310	4.4737	4.4737
S7	2.7491	4.1454	1.8370	2.9106	2.9106	5.4788		6.4787	1.3560	4.4737	4.4737	2.4310	2.4310
H8	3.7414	2.4044	4.9240	4.0272	4.0272	1.3560	6.4787		7.3256	2.6436	2.6436	5.0840	5.0840
H9	3.7414	4.9240	2.4044	4.0272	4.0272	6.4787	1.3560	7.3256		5.0840	5.0840	2.6436	2.6436
H10	2.1709	1.1012	2.7751	2.5150	3.0805	2.4310	4.4737	2.6436	5.0840		1.7864	3.1335	2.5744
H11	2.1709	1.1012	2.7751	3.0805	2.5150	2.4310	4.4737	2.6436	5.0840	1.7864		2.5744	3.1335
H12	2.1709	2.7751	1.1012	3.0805	2.5150	4.4737	2.4310	5.0840	2.6436	3.1335	2.5744		1.7864
H13	2.1709	2.7751	1.1012	2.5150	3.0805	4.4737	2.4310	5.0840	2.6436	2.5744	3.1335	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.344	C1	C2	H10	110.448
C1	C2	H11	110.448	C1	C3	S7	109.344
C1	C3	H12	110.448	C1	C3	H13	110.448
C2	C1	C3	111.434	C2	C1	H4	109.628
C2	C1	H5	109.628	C2	S6	H8	96.545
C3	C1	H4	109.628	C3	C1	H5	109.628
C3	S7	H9	96.545	H4	C1	H5	106.785
S6	C2	H10	109.080	S6	C2	H11	109.080
S7	C3	H12	109.080	S7	C3	H13	109.080
H10	C2	H11	108.409	H12	C3	H13	108.409

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.061
2	C	-0.169
3	C	-0.169
4	H	0.067
5	H	0.067
6	S	-0.110
7	S	-0.110
8	H	0.091
9	H	0.091
10	H	0.076
11	H	0.076
12	H	0.076
13	H	0.076

<r²>	346.955
(<r²>)^1/2	18.627

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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