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	hartrees
Energy at 0K	-954.692749
Energy at 298.15K	-954.703162
Nuclear repulsion energy	330.860547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2978	2962	0.00
2	A_g	2947	2930	0.00
3	A_g	2594	2580	0.00
4	A_g	1453	1445	0.00
5	A_g	1447	1439	0.00
6	A_g	1345	1338	0.00
7	A_g	1236	1229	0.00
8	A_g	1063	1057	0.00
9	A_g	1007	1002	0.00
10	A_g	819	815	0.00
11	A_g	714	710	0.00
12	A_g	321	319	0.00
13	A_g	196	195	0.00
14	A_u	3034	3017	46.80
15	A_u	2993	2977	13.73
16	A_u	1283	1275	1.07
17	A_u	1066	1060	2.69
18	A_u	867	862	1.68
19	A_u	728	724	3.59
20	A_u	195	194	30.03
21	A_u	102	101	6.25
22	A_u	51	50	4.92
23	B_g	3029	3013	0.00
24	B_g	2974	2958	0.00
25	B_g	1297	1290	0.00
26	B_g	1220	1213	0.00
27	B_g	1006	1001	0.00
28	B_g	761	757	0.00
29	B_g	192	191	0.00
30	B_g	128	127	0.00
31	B_u	2981	2964	62.58
32	B_u	2954	2938	14.76
33	B_u	2594	2580	18.11
34	B_u	1474	1466	1.41
35	B_u	1443	1435	2.20
36	B_u	1306	1299	30.10
37	B_u	1195	1189	50.44
38	B_u	1007	1001	1.36
39	B_u	848	843	1.53
40	B_u	684	680	6.78
41	B_u	370	368	5.44
42	B_u	96	96	3.21

Atom	x (Å)	y (Å)	z (Å)
S1	1.486	3.149	0.000
S2	-1.486	-3.149	0.000
C3	1.486	1.285	0.000
C4	-1.486	-1.285	0.000
C5	0.034	0.773	0.000
C6	-0.034	-0.773	0.000
H7	2.834	3.306	0.000
H8	-2.834	-3.306	0.000
H9	-0.494	1.168	0.885
H10	-0.494	1.168	-0.885
H11	0.494	-1.168	0.885
H12	0.494	-1.168	-0.885
H13	-2.021	-0.932	-0.894
H14	-2.021	-0.932	0.894
H15	2.021	0.932	-0.894
H16	2.021	0.932	0.894

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9636	1.8635	5.3379	2.7847	4.2057	1.3573	7.7675	2.9377	2.9377	4.5165	4.5165	5.4547	5.4547	2.4492	2.4492
S2	6.9636		5.3379	1.8635	4.2057	2.7847	7.7675	1.3573	4.5165	4.5165	2.9377	2.9377	2.4492	2.4492	5.4547	5.4547
C3	1.8635	5.3379		3.9295	1.5402	2.5583	2.4296	6.3046	2.1724	2.1724	2.7900	2.7900	4.2447	4.2447	1.0999	1.0999
C4	5.3379	1.8635	3.9295		2.5583	1.5402	6.3046	2.4296	2.7900	2.7900	2.1724	2.1724	1.0999	1.0999	4.2447	4.2447
C5	2.7847	4.2057	1.5402	2.5583		1.5472	3.7766	4.9865	1.1038	1.1038	2.1821	2.1821	2.8158	2.8158	2.1852	2.1852
C6	4.2057	2.7847	2.5583	1.5402	1.5472		4.9865	3.7766	2.1821	2.1821	1.1038	1.1038	2.1852	2.1852	2.8158	2.8158
H7	1.3573	7.7675	2.4296	6.3046	3.7766	4.9865		8.7098	4.0543	4.0543	5.1261	5.1261	6.5070	6.5070	2.6640	2.6640
H8	7.7675	1.3573	6.3046	2.4296	4.9865	3.7766	8.7098		5.1261	5.1261	4.0543	4.0543	2.6640	2.6640	6.5070	6.5070
H9	2.9377	4.5165	2.1724	2.7900	1.1038	2.1821	4.0543	5.1261		1.7704	2.5361	3.0929	3.1472	2.5964	3.0901	2.5268
H10	2.9377	4.5165	2.1724	2.7900	1.1038	2.1821	4.0543	5.1261	1.7704		3.0929	2.5361	2.5964	3.1472	2.5268	3.0901
H11	4.5165	2.9377	2.7900	2.1724	2.1821	1.1038	5.1261	4.0543	2.5361	3.0929		1.7704	3.0901	2.5268	3.1472	2.5964
H12	4.5165	2.9377	2.7900	2.1724	2.1821	1.1038	5.1261	4.0543	3.0929	2.5361	1.7704		2.5268	3.0901	2.5964	3.1472
H13	5.4547	2.4492	4.2447	1.0999	2.8158	2.1852	6.5070	2.6640	3.1472	2.5964	3.0901	2.5268		1.7871	4.4520	4.7973
H14	5.4547	2.4492	4.2447	1.0999	2.8158	2.1852	6.5070	2.6640	2.5964	3.1472	2.5268	3.0901	1.7871		4.7973	4.4520
H15	2.4492	5.4547	1.0999	4.2447	2.1852	2.8158	2.6640	6.5070	3.0901	2.5268	3.1472	2.5964	4.4520	4.7973		1.7871
H16	2.4492	5.4547	1.0999	4.2447	2.1852	2.8158	2.6640	6.5070	2.5268	3.0901	2.5964	3.1472	4.7973	4.4520	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.431	S1	C3	H15	108.727
S1	C3	H16	108.727	S2	C4	C6	109.431
S2	C4	H13	108.727	S2	C4	H14	108.727
C3	S1	H7	96.674	C3	C5	C6	111.921
C3	C5	H9	109.396	C3	C5	H10	109.396
C4	S2	H8	96.674	C4	C6	C5	111.921
C4	C6	H11	109.396	C4	C6	H12	109.396
C5	C3	H15	110.623	C5	C3	H16	110.623
C5	C6	H11	109.671	C5	C6	H12	109.671
C6	C4	H13	110.623	C6	C4	H14	110.623
C6	C5	H9	109.671	C6	C5	H10	109.671
H9	C5	H10	106.643	H11	C6	H12	106.643
H13	C4	H14	108.661	H15	C3	H16	108.661

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

using model chemistry: BLYP/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	S	-0.274
2	S	-0.274
3	C	-0.158
4	C	-0.158
5	C	-0.146
6	C	-0.146
7	H	0.144
8	H	0.144
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102
13	H	0.115
14	H	0.115
15	H	0.115
16	H	0.115

	x	y	z
x	11.938	2.765	0.000
y	2.765	15.860	0.000
z	0.000	0.000	9.357

<r²>	546.828
(<r²>)^1/2	23.384

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

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

States and conformations

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