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	hartrees
Energy at 0K	-915.630993
Energy at 298.15K	-915.639446
Nuclear repulsion energy	266.561899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2954	49.77
2	A₁	3032	2931	0.80
3	A₁	2676	2586	2.51
4	A₁	1511	1461	4.39
5	A₁	1493	1443	0.09
6	A₁	1294	1251	21.76
7	A₁	1090	1054	1.32
8	A₁	843	815	0.21
9	A₁	777	751	0.37
10	A₁	294	284	0.26
11	A₁	127	122	0.26
12	A₂	3094	2991	0.00
13	A₂	1332	1287	0.00
14	A₂	1110	1073	0.00
15	A₂	839	811	0.00
16	A₂	189	183	0.00
17	A₂	97	93	0.00
18	B₁	3108	3004	29.42
19	B₁	3063	2961	1.25
20	B₁	1277	1235	2.32
21	B₁	1017	983	3.33
22	B₁	757	732	3.23
23	B₁	183	177	30.75
24	B₁	98	95	0.09
25	B₂	3048	2947	4.60
26	B₂	2676	2586	7.84
27	B₂	1490	1440	3.14
28	B₂	1377	1331	13.38
29	B₂	1239	1198	15.76
30	B₂	1051	1016	0.05
31	B₂	892	862	0.17
32	B₂	689	666	4.76
33	B₂	329	318	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.156
C2	0.000	1.261	-0.704
C3	0.000	-1.261	-0.704
H4	0.877	0.000	0.807
H5	-0.877	0.000	0.807
S6	0.000	2.743	0.389
S7	0.000	-2.743	0.389
H8	0.000	3.666	-0.591
H9	0.000	-3.666	-0.591
H10	0.885	1.290	-1.338
H11	-0.885	1.290	-1.338
H12	-0.885	-1.290	-1.338
H13	0.885	-1.290	-1.338

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5264	1.5264	1.0920	1.0920	2.7533	2.7533	3.7413	3.7413	2.1637	2.1637	2.1637	2.1637
C2	1.5264		2.5212	2.1544	2.1544	1.8421	4.1505	2.4080	4.9278	1.0890	1.0890	2.7735	2.7735
C3	1.5264	2.5212		2.1544	2.1544	4.1505	1.8421	4.9278	2.4080	2.7735	2.7735	1.0890	1.0890
H4	1.0920	2.1544	2.1544		1.7550	2.9106	2.9106	4.0201	4.0201	2.5027	3.0611	3.0611	2.5027
H5	1.0920	2.1544	2.1544	1.7550		2.9106	2.9106	4.0201	4.0201	3.0611	2.5027	2.5027	3.0611
S6	2.7533	1.8421	4.1505	2.9106	2.9106		5.4870	1.3453	6.4838	2.4240	2.4240	4.4762	4.4762
S7	2.7533	4.1505	1.8421	2.9106	2.9106	5.4870		6.4838	1.3453	4.4762	4.4762	2.4240	2.4240
H8	3.7413	2.4080	4.9278	4.0201	4.0201	1.3453	6.4838		7.3318	2.6429	2.6429	5.0898	5.0898
H9	3.7413	4.9278	2.4080	4.0201	4.0201	6.4838	1.3453	7.3318		5.0898	5.0898	2.6429	2.6429
H10	2.1637	1.0890	2.7735	2.5027	3.0611	2.4240	4.4762	2.6429	5.0898		1.7702	3.1295	2.5807
H11	2.1637	1.0890	2.7735	3.0611	2.5027	2.4240	4.4762	2.6429	5.0898	1.7702		2.5807	3.1295
H12	2.1637	2.7735	1.0890	3.0611	2.5027	4.4762	2.4240	5.0898	2.6429	3.1295	2.5807		1.7702
H13	2.1637	2.7735	1.0890	2.5027	3.0611	4.4762	2.4240	5.0898	2.6429	2.5807	3.1295	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.288	C1	C2	H10	110.531
C1	C2	H11	110.531	C1	C3	S7	109.288
C1	C3	H12	110.531	C1	C3	H13	110.531
C2	C1	C3	111.350	C2	C1	H4	109.613
C2	C1	H5	109.613	C2	S6	H8	96.901
C3	C1	H4	109.613	C3	C1	H5	109.613
C3	S7	H9	96.901	H4	C1	H5	106.939
S6	C2	H10	108.856	S6	C2	H11	108.856
S7	C3	H12	108.856	S7	C3	H13	108.856
H10	C2	H11	108.740	H12	C3	H13	108.740

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

using model chemistry: B3LYP/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	ESP
1	C	-0.173	0.472
2	C	-0.178	-0.549
3	C	-0.178	-0.549
4	H	0.116	0.041
5	H	0.116	0.041
6	S	-0.156	-0.311
7	S	-0.156	-0.311
8	H	0.085	0.209
9	H	0.085	0.209
10	H	0.110	0.187
11	H	0.110	0.187
12	H	0.110	0.187
13	H	0.110	0.187

	x	y	z	Total
	0.000	0.000	-2.674	2.674
CHELPG
AIM
ESP	0.006	0.000	-2.763	2.763

<r²>	348.316
(<r²>)^1/2	18.663

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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