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	hartrees
Energy at 0K	-915.514314
Energy at 298.15K	-915.522567
Nuclear repulsion energy	268.466193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2949	43.19
2	A₁	3062	2932	0.02
3	A₁	2725	2610	0.95
4	A₁	1496	1433	2.58
5	A₁	1481	1418	0.03
6	A₁	1279	1225	27.44
7	A₁	1103	1056	1.51
8	A₁	856	820	0.27
9	A₁	795	761	0.74
10	A₁	296	283	0.35
11	A₁	120	115	0.27
12	A₂	3132	3000	0.00
13	A₂	1317	1261	0.00
14	A₂	1098	1052	0.00
15	A₂	828	793	0.00
16	A₂	164	157	0.00
17	A₂	62	60	0.00
18	B₁	3145	3012	23.64
19	B₁	3106	2974	0.27
20	B₁	1266	1213	2.19
21	B₁	1009	966	3.57
22	B₁	748	717	3.29
23	B₁	144	138	35.62
24	B₁	94	90	1.09
25	B₂	3073	2943	3.56
26	B₂	2725	2610	7.50
27	B₂	1477	1414	3.10
28	B₂	1367	1309	14.03
29	B₂	1219	1168	17.96
30	B₂	1074	1029	0.04
31	B₂	887	849	0.14
32	B₂	726	695	3.95
33	B₂	318	304	6.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.162
C2	0.000	1.255	-0.699
C3	0.000	-1.255	-0.699
H4	0.879	0.000	0.813
H5	-0.879	0.000	0.813
S6	0.000	2.717	0.385
S7	0.000	-2.717	0.385
H8	0.000	3.636	-0.592
H9	0.000	-3.636	-0.592
H10	0.887	1.279	-1.335
H11	-0.887	1.279	-1.335
H12	-0.887	-1.279	-1.335
H13	0.887	-1.279	-1.335

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5223	1.5223	1.0941	1.0941	2.7265	2.7265	3.7138	3.7138	2.1597	2.1597	2.1597	2.1597
C2	1.5223		2.5101	2.1531	2.1531	1.8204	4.1177	2.3838	4.8926	1.0917	1.0917	2.7587	2.7587
C3	1.5223	2.5101		2.1531	2.1531	4.1177	1.8204	4.8926	2.3838	2.7587	2.7587	1.0917	1.0917
H4	1.0941	2.1531	2.1531		1.7588	2.8880	2.8880	3.9964	3.9964	2.5001	3.0611	3.0611	2.5001
H5	1.0941	2.1531	2.1531	1.7588		2.8880	2.8880	3.9964	3.9964	3.0611	2.5001	2.5001	3.0611
S6	2.7265	1.8204	4.1177	2.8880	2.8880		5.4347	1.3412	6.4284	2.4116	2.4116	4.4400	4.4400
S7	2.7265	4.1177	1.8204	2.8880	2.8880	5.4347		6.4284	1.3412	4.4400	4.4400	2.4116	2.4116
H8	3.7138	2.3838	4.8926	3.9964	3.9964	1.3412	6.4284		7.2728	2.6265	2.6265	5.0494	5.0494
H9	3.7138	4.8926	2.3838	3.9964	3.9964	6.4284	1.3412	7.2728		5.0494	5.0494	2.6265	2.6265
H10	2.1597	1.0917	2.7587	2.5001	3.0611	2.4116	4.4400	2.6265	5.0494		1.7738	3.1122	2.5572
H11	2.1597	1.0917	2.7587	3.0611	2.5001	2.4116	4.4400	2.6265	5.0494	1.7738		2.5572	3.1122
H12	2.1597	2.7587	1.0917	3.0611	2.5001	4.4400	2.4116	5.0494	2.6265	3.1122	2.5572		1.7738
H13	2.1597	2.7587	1.0917	2.5001	3.0611	4.4400	2.4116	5.0494	2.6265	2.5572	3.1122	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.979	C1	C2	H10	110.337
C1	C2	H11	110.337	C1	C3	S7	108.979
C1	C3	H12	110.337	C1	C3	H13	110.337
C2	C1	C3	111.063	C2	C1	H4	109.675
C2	C1	H5	109.675	C2	S6	H8	96.701
C3	C1	H4	109.675	C3	C1	H5	109.675
C3	S7	H9	96.701	H4	C1	H5	106.989
S6	C2	H10	109.248	S6	C2	H11	109.248
S7	C3	H12	109.248	S7	C3	H13	109.248
H10	C2	H11	108.669	H12	C3	H13	108.669

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.217
2	C	-0.238
3	C	-0.238
4	H	0.151
5	H	0.151
6	S	-0.258
7	S	-0.258
8	H	0.165
9	H	0.165
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144

<r²>	342.259
(<r²>)^1/2	18.500

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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