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	hartrees
Energy at 0K	-915.556110
Energy at 298.15K	-915.564597
Nuclear repulsion energy	267.868594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2944	62.25
2	A₁	3067	2928	0.00
3	A₁	2670	2549	7.14
4	A₁	1523	1454	5.17
5	A₁	1508	1439	0.06
6	A₁	1325	1265	46.46
7	A₁	1118	1067	2.88
8	A₁	867	827	1.03
9	A₁	803	767	0.93
10	A₁	301	287	0.44
11	A₁	127	122	0.18
12	A₂	3130	2987	0.00
13	A₂	1353	1291	0.00
14	A₂	1137	1085	0.00
15	A₂	850	811	0.00
16	A₂	186	178	0.00
17	A₂	90	86	0.00
18	B₁	3145	3001	37.81
19	B₁	3105	2963	0.14
20	B₁	1301	1241	5.23
21	B₁	1040	992	10.38
22	B₁	766	731	7.15
23	B₁	177	169	49.76
24	B₁	104	99	0.02
25	B₂	3076	2936	4.72
26	B₂	2670	2549	18.13
27	B₂	1504	1435	3.11
28	B₂	1403	1339	22.73
29	B₂	1261	1204	12.82
30	B₂	1084	1034	0.01
31	B₂	910	868	0.30
32	B₂	722	689	3.68
33	B₂	331	316	7.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.160
C2	0.000	1.255	-0.700
C3	0.000	-1.255	-0.700
H4	0.879	0.000	0.811
H5	-0.879	0.000	0.811
S6	0.000	2.725	0.386
S7	0.000	-2.725	0.386
H8	0.000	3.645	-0.600
H9	0.000	-3.645	-0.600
H10	0.886	1.279	-1.336
H11	-0.886	1.279	-1.336
H12	-0.886	-1.279	-1.336
H13	0.886	-1.279	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5214	1.5214	1.0938	1.0938	2.7347	2.7347	3.7234	3.7234	2.1581	2.1581	2.1581	2.1581
C2	1.5214		2.5107	2.1519	2.1519	1.8276	4.1261	2.3919	4.9015	1.0913	1.0913	2.7588	2.7588
C3	1.5214	2.5107		2.1519	2.1519	4.1261	1.8276	4.9015	2.3919	2.7588	2.7588	1.0913	1.0913
H4	1.0938	2.1519	2.1519		1.7573	2.8948	2.8948	4.0062	4.0062	2.4991	3.0595	3.0595	2.4991
H5	1.0938	2.1519	2.1519	1.7573		2.8948	2.8948	4.0062	4.0062	3.0595	2.4991	2.4991	3.0595
S6	2.7347	1.8276	4.1261	2.8948	2.8948		5.4506	1.3484	6.4463	2.4176	2.4176	4.4478	4.4478
S7	2.7347	4.1261	1.8276	2.8948	2.8948	5.4506		6.4463	1.3484	4.4478	4.4478	2.4176	2.4176
H8	3.7234	2.3919	4.9015	4.0062	4.0062	1.3484	6.4463		7.2903	2.6322	2.6322	5.0568	5.0568
H9	3.7234	4.9015	2.3919	4.0062	4.0062	6.4463	1.3484	7.2903		5.0568	5.0568	2.6322	2.6322
H10	2.1581	1.0913	2.7588	2.4991	3.0595	2.4176	4.4478	2.6322	5.0568		1.7725	3.1114	2.5572
H11	2.1581	1.0913	2.7588	3.0595	2.4991	2.4176	4.4478	2.6322	5.0568	1.7725		2.5572	3.1114
H12	2.1581	2.7588	1.0913	3.0595	2.4991	4.4478	2.4176	5.0568	2.6322	3.1114	2.5572		1.7725
H13	2.1581	2.7588	1.0913	2.4991	3.0595	4.4478	2.4176	5.0568	2.6322	2.5572	3.1114	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.145	C1	C2	H10	110.303
C1	C2	H11	110.303	C1	C3	S7	109.145
C1	C3	H12	110.303	C1	C3	H13	110.303
C2	C1	C3	111.205	C2	C1	H4	109.661
C2	C1	H5	109.661	C2	S6	H8	96.559
C3	C1	H4	109.661	C3	C1	H5	109.661
C3	S7	H9	96.559	H4	C1	H5	106.895
S6	C2	H10	109.229	S6	C2	H11	109.229
S7	C3	H12	109.229	S7	C3	H13	109.229
H10	C2	H11	108.609	H12	C3	H13	108.609

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

using model chemistry: mPW1PW91/6-311G*

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
1	C	-0.482
2	C	-0.588
3	C	-0.588
4	H	0.260
5	H	0.260
6	S	-0.102
7	S	-0.102
8	H	0.157
9	H	0.157
10	H	0.257
11	H	0.257
12	H	0.257
13	H	0.257

<r²>	344.473
(<r²>)^1/2	18.560

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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