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	hartrees
Energy at 0K	-910.806822
Energy at 298.15K	-910.814817
Nuclear repulsion energy	258.913718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3022	3006	37.02
2	A₁	2998	2982	0.13
3	A₁	2365	2352	39.97
4	A₁	1526	1518	6.03
5	A₁	1504	1495	0.14
6	A₁	1272	1265	34.03
7	A₁	1036	1030	3.58
8	A₁	784	779	1.41
9	A₁	707	703	2.51
10	A₁	276	275	0.57
11	A₁	120	120	0.20
12	A₂	3075	3058	0.00
13	A₂	1338	1330	0.00
14	A₂	1107	1101	0.00
15	A₂	815	810	0.00
16	A₂	143	142	0.00
17	A₂	67	67	0.00
18	B₁	3088	3071	31.67
19	B₁	3034	3018	0.70
20	B₁	1277	1270	1.75
21	B₁	983	978	2.60
22	B₁	757	753	7.09
23	B₁	116	116	46.53
24	B₁	91	91	4.89
25	B₂	3015	2999	0.77
26	B₂	2365	2352	49.17
27	B₂	1495	1487	4.42
28	B₂	1353	1345	20.87
29	B₂	1227	1220	21.74
30	B₂	996	991	2.48
31	B₂	833	828	0.86
32	B₂	603	600	8.88
33	B₂	315	314	14.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.135
C2	0.000	1.268	-0.753
C3	0.000	-1.268	-0.753
H4	0.893	0.000	0.780
H5	-0.893	0.000	0.780
S6	0.000	2.820	0.418
S7	0.000	-2.820	0.418
H8	0.000	3.762	-0.603
H9	0.000	-3.762	-0.603
H10	0.903	1.319	-1.376
H11	-0.903	1.319	-1.376
H12	-0.903	-1.319	-1.376
H13	0.903	-1.319	-1.376

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5477	1.5477	1.1021	1.1021	2.8344	2.8344	3.8335	3.8335	2.1994	2.1994	2.1994	2.1994
C2	1.5477		2.5361	2.1806	2.1806	1.9441	4.2526	2.4983	5.0321	1.0987	1.0987	2.8098	2.8098
C3	1.5477	2.5361		2.1806	2.1806	4.2526	1.9441	5.0321	2.4983	2.8098	2.8098	1.0987	1.0987
H4	1.1021	2.1806	2.1806		1.7868	2.9805	2.9805	4.1065	4.1065	2.5276	3.1010	3.1010	2.5276
H5	1.1021	2.1806	2.1806	1.7868		2.9805	2.9805	4.1065	4.1065	3.1010	2.5276	2.5276	3.1010
S6	2.8344	1.9441	4.2526	2.9805	2.9805		5.6405	1.3889	6.6608	2.5080	2.5080	4.6005	4.6005
S7	2.8344	4.2526	1.9441	2.9805	2.9805	5.6405		6.6608	1.3889	4.6005	4.6005	2.5080	2.5080
H8	3.8335	2.4983	5.0321	4.1065	4.1065	1.3889	6.6608		7.5237	2.7172	2.7172	5.2176	5.2176
H9	3.8335	5.0321	2.4983	4.1065	4.1065	6.6608	1.3889	7.5237		5.2176	5.2176	2.7172	2.7172
H10	2.1994	1.0987	2.8098	2.5276	3.1010	2.5080	4.6005	2.7172	5.2176		1.8061	3.1963	2.6371
H11	2.1994	1.0987	2.8098	3.1010	2.5276	2.5080	4.6005	2.7172	5.2176	1.8061		2.6371	3.1963
H12	2.1994	2.8098	1.0987	3.1010	2.5276	4.6005	2.5080	5.2176	2.7172	3.1963	2.6371		1.8061
H13	2.1994	2.8098	1.0987	2.5276	3.1010	4.6005	2.5080	5.2176	2.7172	2.6371	3.1963	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	107.997	C1	C2	H10	111.294
C1	C2	H11	111.294	C1	C3	S7	107.997
C1	C3	H12	111.294	C1	C3	H13	111.294
C2	C1	C3	110.032	C2	C1	H4	109.617
C2	C1	H5	109.617	C2	S6	H8	95.661
C3	C1	H4	109.617	C3	C1	H5	109.617
C3	S7	H9	95.661	H4	C1	H5	108.314
S6	C2	H10	107.762	S6	C2	H11	107.762
S7	C3	H12	107.762	S7	C3	H13	107.762
H10	C2	H11	110.564	H12	C3	H13	110.564

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

using model chemistry: BLYP/3-21G

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	-0.350
2	C	-0.547
3	C	-0.547
4	H	0.217
5	H	0.217
6	S	0.003
7	S	0.003
8	H	0.068
9	H	0.068
10	H	0.216
11	H	0.216
12	H	0.216
13	H	0.216

<r²>	366.248
(<r²>)^1/2	19.138

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

using model chemistry: BLYP/3-21G

States and conformations

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