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	hartrees
Energy at 0K	-915.450962
Energy at 298.15K	-915.459160
HF Energy	-915.450962
Nuclear repulsion energy	265.395394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3014	2962	69.73
2	A₁	3000	2948	0.44
3	A₁	2637	2592	10.96
4	A₁	1482	1457	2.86
5	A₁	1469	1443	0.03
6	A₁	1281	1259	39.33
7	A₁	1075	1057	2.34
8	A₁	829	814	0.95
9	A₁	763	750	0.51
10	A₁	290	285	0.41
11	A₁	124	122	0.25
12	A₂	3061	3008	0.00
13	A₂	1310	1288	0.00
14	A₂	1096	1077	0.00
15	A₂	827	812	0.00
16	A₂	157	154	0.00
17	A₂	73	71	0.00
18	B₁	3077	3024	36.57
19	B₁	3041	2989	0.09
20	B₁	1256	1235	3.64
21	B₁	1006	989	4.63
22	B₁	747	735	3.52
23	B₁	144	141	37.63
24	B₁	92	91	0.04
25	B₂	3005	2953	2.36
26	B₂	2637	2592	26.42
27	B₂	1462	1437	3.10
28	B₂	1357	1333	22.38
29	B₂	1222	1201	21.18
30	B₂	1037	1019	0.12
31	B₂	879	863	0.16
32	B₂	671	660	5.01
33	B₂	326	320	8.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.166
C2	0.000	1.263	-0.704
C3	0.000	-1.263	-0.704
H4	0.885	0.000	0.818
H5	-0.885	0.000	0.818
S6	0.000	2.756	0.388
S7	0.000	-2.756	0.388
H8	0.000	3.669	-0.608
H9	0.000	-3.669	-0.608
H10	0.892	1.284	-1.344
H11	-0.892	1.284	-1.344
H12	-0.892	-1.284	-1.344
H13	0.892	-1.284	-1.344

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5332	1.5332	1.0995	1.0995	2.7649	2.7649	3.7501	3.7501	2.1733	2.1733	2.1733	2.1733
C2	1.5332		2.5250	2.1667	2.1667	1.8501	4.1642	2.4088	4.9328	1.0978	1.0978	2.7733	2.7733
C3	1.5332	2.5250		2.1667	2.1667	4.1642	1.8501	4.9328	2.4088	2.7733	2.7733	1.0978	1.0978
H4	1.0995	2.1667	2.1667		1.7699	2.9263	2.9263	4.0351	4.0351	2.5144	3.0790	3.0790	2.5144
H5	1.0995	2.1667	2.1667	1.7699		2.9263	2.9263	4.0351	4.0351	3.0790	2.5144	2.5144	3.0790
S6	2.7649	1.8501	4.1642	2.9263	2.9263		5.5119	1.3515	6.5021	2.4412	2.4412	4.4852	4.4852
S7	2.7649	4.1642	1.8501	2.9263	2.9263	5.5119		6.5021	1.3515	4.4852	4.4852	2.4412	2.4412
H8	3.7501	2.4088	4.9328	4.0351	4.0351	1.3515	6.5021		7.3388	2.6505	2.6505	5.0868	5.0868
H9	3.7501	4.9328	2.4088	4.0351	4.0351	6.5021	1.3515	7.3388		5.0868	5.0868	2.6505	2.6505
H10	2.1733	1.0978	2.7733	2.5144	3.0790	2.4412	4.4852	2.6505	5.0868		1.7844	3.1276	2.5686
H11	2.1733	1.0978	2.7733	3.0790	2.5144	2.4412	4.4852	2.6505	5.0868	1.7844		2.5686	3.1276
H12	2.1733	2.7733	1.0978	3.0790	2.5144	4.4852	2.4412	5.0868	2.6505	3.1276	2.5686		1.7844
H13	2.1733	2.7733	1.0978	2.5144	3.0790	4.4852	2.4412	5.0868	2.6505	2.5686	3.1276	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.962	C1	C2	H10	109.257
C1	C2	H11	109.257	C1	C3	S7	108.962
C1	C3	H12	109.257	C1	C3	H13	109.257
C2	C1	C3	109.186	C2	C1	H4	109.200
C2	C1	H5	109.200	C2	S6	H8	107.279
C3	C1	H4	109.200	C3	C1	H5	109.200
C3	S7	H9	107.279	H4	C1	H5	110.831
S6	C2	H10	110.023	S6	C2	H11	110.023
S7	C3	H12	110.023	S7	C3	H13	110.023
H10	C2	H11	109.301	H12	C3	H13	109.301

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

using model chemistry: B97D3/6-31+G**

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	-0.090
2	C	-0.503
3	C	-0.503
4	H	0.181
5	H	0.181
6	S	-0.074
7	S	-0.074
8	H	0.068
9	H	0.068
10	H	0.186
11	H	0.186
12	H	0.186
13	H	0.186

<r²>	350.903
(<r²>)^1/2	18.732

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

using model chemistry: B97D3/6-31+G**

States and conformations

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