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	hartrees
Energy at 0K	-913.396698
Energy at 298.15K	-913.405477
Nuclear repulsion energy	268.080891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	2913	60.20
2	A₁	3174	2889	4.34
3	A₁	2850	2594	1.70
4	A₁	1628	1481	3.60
5	A₁	1615	1469	0.05
6	A₁	1422	1295	25.78
7	A₁	1174	1068	2.29
8	A₁	923	840	0.22
9	A₁	842	766	1.39
10	A₁	316	288	0.34
11	A₁	138	125	0.35
12	A₂	3239	2947	0.00
13	A₂	1439	1310	0.00
14	A₂	1203	1095	0.00
15	A₂	900	819	0.00
16	A₂	203	185	0.00
17	A₂	96	88	0.00
18	B₁	3254	2962	43.16
19	B₁	3205	2917	2.49
20	B₁	1385	1260	2.06
21	B₁	1108	1009	2.84
22	B₁	803	731	2.13
23	B₁	192	175	37.98
24	B₁	104	95	0.02
25	B₂	3192	2905	7.86
26	B₂	2850	2594	9.83
27	B₂	1612	1468	4.19
28	B₂	1516	1380	13.67
29	B₂	1351	1229	22.52
30	B₂	1120	1019	0.18
31	B₂	977	889	1.43
32	B₂	753	686	6.96
33	B₂	357	325	7.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.165
C2	0.000	1.259	-0.695
C3	0.000	-1.259	-0.695
H4	0.872	0.000	0.809
H5	-0.872	0.000	0.809
S6	0.000	2.733	0.381
S7	0.000	-2.733	0.381
H8	0.000	3.657	-0.575
H9	0.000	-3.657	-0.575
H10	0.878	1.285	-1.325
H11	-0.878	1.285	-1.325
H12	-0.878	-1.285	-1.325
H13	0.878	-1.285	-1.325

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5248	1.5248	1.0839	1.0839	2.7412	2.7412	3.7311	3.7311	2.1546	2.1546	2.1546	2.1546
C2	1.5248		2.5180	2.1466	2.1466	1.8246	4.1341	2.4011	4.9176	1.0807	1.0807	2.7639	2.7639
C3	1.5248	2.5180		2.1466	2.1466	4.1341	1.8246	4.9176	2.4011	2.7639	2.7639	1.0807	1.0807
H4	1.0839	2.1466	2.1466		1.7437	2.9002	2.9002	4.0061	4.0061	2.4912	3.0442	3.0442	2.4912
H5	1.0839	2.1466	2.1466	1.7437		2.9002	2.9002	4.0061	4.0061	3.0442	2.4912	2.4912	3.0442
S6	2.7412	1.8246	4.1341	2.9002	2.9002		5.4653	1.3293	6.4608	2.4033	2.4033	4.4522	4.4522
S7	2.7412	4.1341	1.8246	2.9002	2.9002	5.4653		6.4608	1.3293	4.4522	4.4522	2.4033	2.4033
H8	3.7311	2.4011	4.9176	4.0061	4.0061	1.3293	6.4608		7.3142	2.6382	2.6382	5.0752	5.0752
H9	3.7311	4.9176	2.4011	4.0061	4.0061	6.4608	1.3293	7.3142		5.0752	5.0752	2.6382	2.6382
H10	2.1546	1.0807	2.7639	2.4912	3.0442	2.4033	4.4522	2.6382	5.0752		1.7554	3.1123	2.5701
H11	2.1546	1.0807	2.7639	3.0442	2.4912	2.4033	4.4522	2.6382	5.0752	1.7554		2.5701	3.1123
H12	2.1546	2.7639	1.0807	3.0442	2.4912	4.4522	2.4033	5.0752	2.6382	3.1123	2.5701		1.7554
H13	2.1546	2.7639	1.0807	2.4912	3.0442	4.4522	2.4033	5.0752	2.6382	2.5701	3.1123	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.527	C1	C2	H10	110.410
C1	C2	H11	110.410	C1	C3	S7	109.527
C1	C3	H12	110.410	C1	C3	H13	110.410
C2	C1	C3	111.317	C2	C1	H4	109.584
C2	C1	H5	109.584	C2	S6	H8	97.927
C3	C1	H4	109.584	C3	C1	H5	109.584
C3	S7	H9	97.927	H4	C1	H5	107.092
S6	C2	H10	108.921	S6	C2	H11	108.921
S7	C3	H12	108.921	S7	C3	H13	108.921
H10	C2	H11	108.615	H12	C3	H13	108.615

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

using model chemistry: HF/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	CHELPG	AIM	ESP
1	C	-0.201	0.452	0.172	0.502
2	C	-0.154	-0.303	0.044	-0.549
3	C	-0.154	-0.303	0.044	-0.549
4	H	0.125	0.009	-0.034	0.040
5	H	0.125	0.009	-0.034	0.040
6	S	-0.191	-0.372	0.301	-0.351
7	S	-0.191	-0.372	0.301	-0.351
8	H	0.093	0.217	-0.355	0.229
9	H	0.093	0.217	-0.355	0.229
10	H	0.113	0.111	-0.024	0.190
11	H	0.113	0.111	-0.024	0.190
12	H	0.113	0.111	-0.024	0.190
13	H	0.113	0.111	-0.024	0.190

	x	y	z	Total
	0.000	0.000	-2.922	2.922
CHELPG
AIM	0.000	0.000	-2.404	2.404
ESP	0.001	0.000	-2.997	2.997

<r²>	345.754
(<r²>)^1/2	18.594

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

using model chemistry: HF/cc-pVTZ

States and conformations

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