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	hartrees
Energy at 0K	-915.633768
Energy at 298.15K	-915.642135
HF Energy	-915.633768
Nuclear repulsion energy	266.562484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2955	44.43
2	A₁	3029	2930	1.25
3	A₁	2672	2586	1.23
4	A₁	1509	1460	5.03
5	A₁	1491	1443	0.13
6	A₁	1295	1253	20.15
7	A₁	1089	1054	1.20
8	A₁	841	814	0.26
9	A₁	776	750	0.33
10	A₁	294	284	0.25
11	A₁	127	123	0.31
12	A₂	3093	2993	0.00
13	A₂	1331	1288	0.00
14	A₂	1110	1074	0.00
15	A₂	838	810	0.00
16	A₂	173	167	0.00
17	A₂	86	83	0.00
18	B₁	3106	3005	20.64
19	B₁	3059	2960	1.73
20	B₁	1277	1235	1.88
21	B₁	1017	984	3.35
22	B₁	754	729	3.27
23	B₁	163	158	27.25
24	B₁	94	91	0.03
25	B₂	3047	2948	4.75
26	B₂	2672	2586	4.82
27	B₂	1488	1440	3.35
28	B₂	1377	1332	12.81
29	B₂	1240	1199	17.72
30	B₂	1050	1016	0.10
31	B₂	889	860	0.04
32	B₂	687	665	5.56
33	B₂	328	318	6.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.163
C2	0.000	1.260	-0.701
C3	0.000	-1.260	-0.701
H4	0.878	0.000	0.812
H5	-0.878	0.000	0.812
S6	0.000	2.742	0.385
S7	0.000	-2.742	0.385
H8	0.000	3.664	-0.594
H9	0.000	-3.664	-0.594
H10	0.885	1.284	-1.335
H11	-0.885	1.284	-1.335
H12	-0.885	-1.284	-1.335
H13	0.885	-1.284	-1.335

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5279	1.5279	1.0916	1.0916	2.7512	2.7512	3.7416	3.7416	2.1624	2.1624	2.1624	2.1624
C2	1.5279		2.5208	2.1556	2.1556	1.8372	4.1473	2.4063	4.9258	1.0890	1.0890	2.7674	2.7674
C3	1.5279	2.5208		2.1556	2.1556	4.1473	1.8372	4.9258	2.4063	2.7674	2.7674	1.0890	1.0890
H4	1.0916	2.1556	2.1556		1.7561	2.9107	2.9107	4.0215	4.0215	2.5015	3.0601	3.0601	2.5015
H5	1.0916	2.1556	2.1556	1.7561		2.9107	2.9107	4.0215	4.0215	3.0601	2.5015	2.5015	3.0601
S6	2.7512	1.8372	4.1473	2.9107	2.9107		5.4844	1.3449	6.4809	2.4228	2.4228	4.4669	4.4669
S7	2.7512	4.1473	1.8372	2.9107	2.9107	5.4844		6.4809	1.3449	4.4669	4.4669	2.4228	2.4228
H8	3.7416	2.4063	4.9258	4.0215	4.0215	1.3449	6.4809		7.3285	2.6455	2.6455	5.0810	5.0810
H9	3.7416	4.9258	2.4063	4.0215	4.0215	6.4809	1.3449	7.3285		5.0810	5.0810	2.6455	2.6455
H10	2.1624	1.0890	2.7674	2.5015	3.0601	2.4228	4.4669	2.6455	5.0810		1.7693	3.1184	2.5678
H11	2.1624	1.0890	2.7674	3.0601	2.5015	2.4228	4.4669	2.6455	5.0810	1.7693		2.5678	3.1184
H12	2.1624	2.7674	1.0890	3.0601	2.5015	4.4669	2.4228	5.0810	2.6455	3.1184	2.5678		1.7693
H13	2.1624	2.7674	1.0890	2.5015	3.0601	4.4669	2.4228	5.0810	2.6455	2.5678	3.1184	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.341	C1	C2	H10	110.317
C1	C2	H11	110.317	C1	C3	S7	109.341
C1	C3	H12	110.317	C1	C3	H13	110.317
C2	C1	C3	111.158	C2	C1	H4	109.625
C2	C1	H5	109.625	C2	S6	H8	97.044
C3	C1	H4	109.625	C3	C1	H5	109.625
C3	S7	H9	97.044	H4	C1	H5	107.095
S6	C2	H10	109.091	S6	C2	H11	109.091
S7	C3	H12	109.091	S7	C3	H13	109.091
H10	C2	H11	108.657	H12	C3	H13	108.657

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.129
2	C	-0.331
3	C	-0.331
4	H	0.224
5	H	0.224
6	S	-0.247
7	S	-0.247
8	H	0.036
9	H	0.036
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192

<r²>	348.619
(<r²>)^1/2	18.671

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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