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	hartrees
Energy at 0K	-954.572842
Energy at 298.15K	-954.583382
Nuclear repulsion energy	330.085584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3095	2964	0.00
2	A_g	3049	2920	0.00
3	A_g	2538	2431	0.00
4	A_g	1538	1473	0.00
5	A_g	1526	1461	0.00
6	A_g	1417	1357	0.00
7	A_g	1311	1256	0.00
8	A_g	1123	1075	0.00
9	A_g	1073	1028	0.00
10	A_g	831	796	0.00
11	A_g	733	702	0.00
12	A_g	334	320	0.00
13	A_g	203	195	0.00
14	A_u	3167	3033	41.85
15	A_u	3112	2980	19.56
16	A_u	1348	1291	1.34
17	A_u	1134	1086	2.68
18	A_u	918	880	2.85
19	A_u	770	737	7.97
20	A_u	171	163	54.23
21	A_u	100	96	16.21
22	A_u	52	50	7.35
23	B_g	3163	3030	0.00
24	B_g	3089	2958	0.00
25	B_g	1361	1303	0.00
26	B_g	1285	1231	0.00
27	B_g	1066	1021	0.00
28	B_g	806	772	0.00
29	B_g	168	161	0.00
30	B_g	133	127	0.00
31	B_u	3096	2965	51.56
32	B_u	3058	2928	21.69
33	B_u	2538	2430	107.63
34	B_u	1552	1487	9.77
35	B_u	1523	1458	5.42
36	B_u	1379	1321	54.45
37	B_u	1275	1221	31.29
38	B_u	1075	1029	3.91
39	B_u	860	823	8.23
40	B_u	695	666	7.62
41	B_u	385	369	11.75
42	B_u	100	96	5.50

Atom	x (Å)	y (Å)	z (Å)
S1	1.333	3.228	0.000
S2	-1.333	-3.228	0.000
C3	1.418	1.331	0.000
C4	-1.418	-1.331	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	2.690	3.456	0.000
H8	-2.690	-3.456	0.000
H9	-0.540	1.139	0.882
H10	-0.540	1.139	-0.882
H11	0.540	-1.139	0.882
H12	0.540	-1.139	-0.882
H13	-1.966	-1.013	-0.892
H14	-1.966	-1.013	0.892
H15	1.966	1.013	-0.892
H16	1.966	1.013	0.892

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9843	1.8992	5.3242	2.7966	4.2133	1.3766	7.8013	2.9405	2.9405	4.5253	4.5253	5.4468	5.4468	2.4697	2.4697
S2	6.9843		5.3242	1.8992	4.2133	2.7966	7.8013	1.3766	4.5253	4.5253	2.9405	2.9405	2.4697	2.4697	5.4468	5.4468
C3	1.8992	5.3242		3.8894	1.5253	2.5338	2.4772	6.3082	2.1560	2.1560	2.7658	2.7658	4.2124	4.2124	1.0935	1.0935
C4	5.3242	1.8992	3.8894		2.5338	1.5253	6.3082	2.4772	2.7658	2.7658	2.1560	2.1560	1.0935	1.0935	4.2124	4.2124
C5	2.7966	4.2133	1.5253	2.5338		1.5384	3.8023	5.0091	1.0983	1.0983	2.1706	2.1706	2.7998	2.7998	2.1728	2.1728
C6	4.2133	2.7966	2.5338	1.5253	1.5384		5.0091	3.8023	2.1706	2.1706	1.0983	1.0983	2.1728	2.1728	2.7998	2.7998
H7	1.3766	7.8013	2.4772	6.3082	3.8023	5.0091		8.7596	4.0717	4.0717	5.1498	5.1498	6.5159	6.5159	2.6992	2.6992
H8	7.8013	1.3766	6.3082	2.4772	5.0091	3.8023	8.7596		5.1498	5.1498	4.0717	4.0717	2.6992	2.6992	6.5159	6.5159
H9	2.9405	4.5253	2.1560	2.7658	1.0983	2.1706	4.0717	5.1498		1.7641	2.5212	3.0771	3.1330	2.5825	3.0727	2.5091
H10	2.9405	4.5253	2.1560	2.7658	1.0983	2.1706	4.0717	5.1498	1.7641		3.0771	2.5212	2.5825	3.1330	2.5091	3.0727
H11	4.5253	2.9405	2.7658	2.1560	2.1706	1.0983	5.1498	4.0717	2.5212	3.0771		1.7641	3.0727	2.5091	3.1330	2.5825
H12	4.5253	2.9405	2.7658	2.1560	2.1706	1.0983	5.1498	4.0717	3.0771	2.5212	1.7641		2.5091	3.0727	2.5825	3.1330
H13	5.4468	2.4697	4.2124	1.0935	2.7998	2.1728	6.5159	2.6992	3.1330	2.5825	3.0727	2.5091		1.7834	4.4242	4.7701
H14	5.4468	2.4697	4.2124	1.0935	2.7998	2.1728	6.5159	2.6992	2.5825	3.1330	2.5091	3.0727	1.7834		4.7701	4.4242
H15	2.4697	5.4468	1.0935	4.2124	2.1728	2.7998	2.6992	6.5159	3.0727	2.5091	3.1330	2.5825	4.4242	4.7701		1.7834
H16	2.4697	5.4468	1.0935	4.2124	2.1728	2.7998	2.6992	6.5159	2.5091	3.0727	2.5825	3.1330	4.7701	4.4242	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.015	S1	C3	H15	108.188
S1	C3	H16	108.188	S2	C4	C6	109.015
S2	C4	H13	108.188	S2	C4	H14	108.188
C3	S1	H7	96.970	C3	C5	C6	111.592
C3	C5	H9	109.445	C3	C5	H10	109.445
C4	S2	H8	96.970	C4	C6	C5	111.592
C4	C6	H11	109.445	C4	C6	H12	109.445
C5	C3	H15	111.053	C5	C3	H16	111.053
C5	C6	H11	109.692	C5	C6	H12	109.692
C6	C4	H13	111.053	C6	C4	H14	111.053
C6	C5	H9	109.692	C6	C5	H10	109.692
H9	C5	H10	106.858	H11	C6	H12	106.858
H13	C4	H14	109.255	H15	C3	H16	109.255

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)

using model chemistry: B3PW91/6-31G

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	S	0.012
2	S	0.012
3	C	-0.541
4	C	-0.541
5	C	-0.294
6	C	-0.294
7	H	0.059
8	H	0.059
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.202
14	H	0.202
15	H	0.202
16	H	0.202

<r²>	548.460
(<r²>)^1/2	23.419

All results from a given calculation for C4H10S2 (1,4-Butanedithiol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)