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	hartrees
Energy at 0K	-954.822288
Energy at 298.15K	-954.832866
Nuclear repulsion energy	333.135745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3069	2940	0.00
2	A_g	3037	2910	0.00
3	A_g	2679	2566	0.00
4	A_g	1522	1458	0.00
5	A_g	1520	1456	0.00
6	A_g	1419	1359	0.00
7	A_g	1302	1248	0.00
8	A_g	1112	1065	0.00
9	A_g	1055	1011	0.00
10	A_g	859	823	0.00
11	A_g	755	724	0.00
12	A_g	334	320	0.00
13	A_g	205	196	0.00
14	A_u	3125	2994	53.04
15	A_u	3086	2956	15.27
16	A_u	1336	1280	1.30
17	A_u	1123	1076	3.51
18	A_u	907	868	2.40
19	A_u	753	722	4.31
20	A_u	186	178	33.62
21	A_u	100	96	13.71
22	A_u	55	53	6.54
23	B_g	3121	2990	0.00
24	B_g	3067	2938	0.00
25	B_g	1351	1294	0.00
26	B_g	1273	1220	0.00
27	B_g	1059	1014	0.00
28	B_g	792	758	0.00
29	B_g	182	174	0.00
30	B_g	135	129	0.00
31	B_u	3071	2942	68.19
32	B_u	3044	2916	16.94
33	B_u	2679	2566	54.79
34	B_u	1540	1475	2.82
35	B_u	1516	1452	3.86
36	B_u	1372	1314	48.70
37	B_u	1254	1202	39.58
38	B_u	1054	1010	1.48
39	B_u	891	853	3.75
40	B_u	721	691	5.92
41	B_u	387	371	5.99
42	B_u	101	97	3.86

Atom	x (Å)	y (Å)	z (Å)
S1	1.476	3.126	0.000
S2	-1.476	-3.126	0.000
C3	1.476	1.278	0.000
C4	-1.476	-1.278	0.000
C5	0.033	0.768	0.000
C6	-0.033	-0.768	0.000
H7	2.817	3.287	0.000
H8	-2.817	-3.287	0.000
H9	-0.491	1.160	0.881
H10	-0.491	1.160	-0.881
H11	0.491	-1.160	0.881
H12	0.491	-1.160	-0.881
H13	-2.006	-0.920	-0.888
H14	-2.006	-0.920	0.888
H15	2.006	0.920	-0.888
H16	2.006	0.920	0.888

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9139	1.8479	5.3018	2.7648	4.1758	1.3505	7.7173	2.9173	2.9173	4.4854	4.4854	5.4111	5.4111	2.4368	2.4368
S2	6.9139		5.3018	1.8479	4.1758	2.7648	7.7173	1.3505	4.4854	4.4854	2.9173	2.9173	2.4368	2.4368	5.4111	5.4111
C3	1.8479	5.3018		3.9048	1.5305	2.5420	2.4154	6.2665	2.1588	2.1588	2.7734	2.7734	4.2122	4.2122	1.0945	1.0945
C4	5.3018	1.8479	3.9048		2.5420	1.5305	6.2665	2.4154	2.7734	2.7734	2.1588	2.1588	1.0945	1.0945	4.2122	4.2122
C5	2.7648	4.1758	1.5305	2.5420		1.5365	3.7546	4.9561	1.0980	1.0980	2.1687	2.1687	2.7917	2.7917	2.1689	2.1689
C6	4.1758	2.7648	2.5420	1.5305	1.5365		4.9561	3.7546	2.1687	2.1687	1.0980	1.0980	2.1689	2.1689	2.7917	2.7917
H7	1.3505	7.7173	2.4154	6.2665	3.7546	4.9561		8.6579	4.0303	4.0303	5.0955	5.0955	6.4611	6.4611	2.6554	2.6554
H8	7.7173	1.3505	6.2665	2.4154	4.9561	3.7546	8.6579		5.0955	5.0955	4.0303	4.0303	2.6554	2.6554	6.4611	6.4611
H9	2.9173	4.4854	2.1588	2.7734	1.0980	2.1687	4.0303	5.0955		1.7621	2.5203	3.0752	3.1225	2.5731	3.0700	2.5091
H10	2.9173	4.4854	2.1588	2.7734	1.0980	2.1687	4.0303	5.0955	1.7621		3.0752	2.5203	2.5731	3.1225	2.5091	3.0700
H11	4.4854	2.9173	2.7734	2.1588	2.1687	1.0980	5.0955	4.0303	2.5203	3.0752		1.7621	3.0700	2.5091	3.1225	2.5731
H12	4.4854	2.9173	2.7734	2.1588	2.1687	1.0980	5.0955	4.0303	3.0752	2.5203	1.7621		2.5091	3.0700	2.5731	3.1225
H13	5.4111	2.4368	4.2122	1.0945	2.7917	2.1689	6.4611	2.6554	3.1225	2.5731	3.0700	2.5091		1.7758	4.4137	4.7576
H14	5.4111	2.4368	4.2122	1.0945	2.7917	2.1689	6.4611	2.6554	2.5731	3.1225	2.5091	3.0700	1.7758		4.7576	4.4137
H15	2.4368	5.4111	1.0945	4.2122	2.1689	2.7917	2.6554	6.4611	3.0700	2.5091	3.1225	2.5731	4.4137	4.7576		1.7758
H16	2.4368	5.4111	1.0945	4.2122	2.1689	2.7917	2.6554	6.4611	2.5091	3.0700	2.5731	3.1225	4.7576	4.4137	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.486	S1	C3	H15	109.118
S1	C3	H16	109.118	S2	C4	C6	109.486
S2	C4	H13	109.118	S2	C4	H14	109.118
C3	S1	H7	96.855	C3	C5	C6	111.956
C3	C5	H9	109.329	C3	C5	H10	109.329
C4	S2	H8	96.855	C4	C6	C5	111.956
C4	C6	H11	109.329	C4	C6	H12	109.329
C5	C3	H15	110.328	C5	C3	H16	110.328
C5	C6	H11	109.684	C5	C6	H12	109.684
C6	C4	H13	110.328	C6	C4	H14	110.328
C6	C5	H9	109.684	C6	C5	H10	109.684
H9	C5	H10	106.716	H11	C6	H12	106.716
H13	C4	H14	108.432	H15	C3	H16	108.432

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

using model chemistry: B3LYPultrafine/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	-0.085
2	S	-0.085
3	C	-0.401
4	C	-0.401
5	C	-0.268
6	C	-0.268
7	H	0.091
8	H	0.091
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.175
14	H	0.175
15	H	0.175
16	H	0.175

	x	y	z
x	10.999	2.436	0.000
y	2.436	14.305	0.000
z	0.000	0.000	8.240

<r²>	539.594
(<r²>)^1/2	23.229

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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