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	hartrees
Energy at 0K	-954.580788
Energy at 298.15K	-954.591036
Nuclear repulsion energy	325.267525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3008	2985	0.00
2	A_g	2961	2938	0.00
3	A_g	2413	2395	0.00
4	A_g	1503	1492	0.00
5	A_g	1490	1479	0.00
6	A_g	1369	1359	0.00
7	A_g	1261	1252	0.00
8	A_g	1066	1058	0.00
9	A_g	1007	999	0.00
10	A_g	789	783	0.00
11	A_g	669	664	0.00
12	A_g	320	317	0.00
13	A_g	193	191	0.00
14	A_u	3074	3051	56.89
15	A_u	3015	2992	24.19
16	A_u	1308	1298	1.17
17	A_u	1090	1081	2.21
18	A_u	888	881	2.84
19	A_u	753	748	6.47
20	A_u	159	158	40.53
21	A_u	97	96	16.71
22	A_u	48	48	6.62
23	B_g	3070	3047	0.00
24	B_g	2993	2970	0.00
25	B_g	1324	1314	0.00
26	B_g	1246	1237	0.00
27	B_g	1021	1013	0.00
28	B_g	784	778	0.00
29	B_g	157	155	0.00
30	B_g	127	126	0.00
31	B_u	3009	2987	59.32
32	B_u	2969	2947	24.46
33	B_u	2413	2394	127.63
34	B_u	1521	1509	4.48
35	B_u	1487	1476	2.86
36	B_u	1336	1326	44.11
37	B_u	1231	1222	52.05
38	B_u	1015	1007	6.62
39	B_u	815	809	5.67
40	B_u	639	634	10.31
41	B_u	364	361	13.25
42	B_u	96	95	4.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.342	3.287	0.000
S2	-1.342	-3.287	0.000
C3	1.432	1.347	0.000
C4	-1.432	-1.347	0.000
C5	0.000	0.779	0.000
C6	0.000	-0.779	0.000
H7	2.718	3.507	0.000
H8	-2.718	-3.507	0.000
H9	-0.543	1.150	0.889
H10	-0.543	1.150	-0.889
H11	0.543	-1.150	0.889
H12	0.543	-1.150	-0.889
H13	-1.987	-1.038	-0.899
H14	-1.987	-1.038	0.899
H15	1.987	1.038	-0.899
H16	1.987	1.038	0.899

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.1012	1.9423	5.4012	2.8445	4.2821	1.3937	7.9146	2.9854	2.9854	4.5951	4.5951	5.5316	5.5316	2.5065	2.5065
S2	7.1012		5.4012	1.9423	4.2821	2.8445	7.9146	1.3937	4.5951	4.5951	2.9854	2.9854	2.5065	2.5065	5.5316	5.5316
C3	1.9423	5.4012		3.9324	1.5407	2.5636	2.5134	6.3862	2.1752	2.1752	2.7954	2.7954	4.2648	4.2648	1.1005	1.1005
C4	5.4012	1.9423	3.9324		2.5636	1.5407	6.3862	2.5134	2.7954	2.7954	2.1752	2.1752	1.1005	1.1005	4.2648	4.2648
C5	2.8445	4.2821	1.5407	2.5636		1.5583	3.8506	5.0750	1.1056	1.1056	2.1922	2.1922	2.8388	2.8388	2.1961	2.1961
C6	4.2821	2.8445	2.5636	1.5407	1.5583		5.0750	3.8506	2.1922	2.1922	1.1056	1.1056	2.1961	2.1961	2.8388	2.8388
H7	1.3937	7.9146	2.5134	6.3862	3.8506	5.0750		8.8734	4.1208	4.1208	5.2155	5.2155	6.6031	6.6031	2.7269	2.7269
H8	7.9146	1.3937	6.3862	2.5134	5.0750	3.8506	8.8734		5.2155	5.2155	4.1208	4.1208	2.7269	2.7269	6.6031	6.6031
H9	2.9854	4.5951	2.1752	2.7954	1.1056	2.1922	4.1208	5.2155		1.7772	2.5435	3.1029	3.1727	2.6213	3.1000	2.5328
H10	2.9854	4.5951	2.1752	2.7954	1.1056	2.1922	4.1208	5.2155	1.7772		3.1029	2.5435	2.6213	3.1727	2.5328	3.1000
H11	4.5951	2.9854	2.7954	2.1752	2.1922	1.1056	5.2155	4.1208	2.5435	3.1029		1.7772	3.1000	2.5328	3.1727	2.6213
H12	4.5951	2.9854	2.7954	2.1752	2.1922	1.1056	5.2155	4.1208	3.1029	2.5435	1.7772		2.5328	3.1000	2.6213	3.1727
H13	5.5316	2.5065	4.2648	1.1005	2.8388	2.1961	6.6031	2.7269	3.1727	2.6213	3.1000	2.5328		1.7977	4.4837	4.8306
H14	5.5316	2.5065	4.2648	1.1005	2.8388	2.1961	6.6031	2.7269	2.6213	3.1727	2.5328	3.1000	1.7977		4.8306	4.4837
H15	2.5065	5.5316	1.1005	4.2648	2.1961	2.8388	2.7269	6.6031	3.1000	2.5328	3.1727	2.6213	4.4837	4.8306		1.7977
H16	2.5065	5.5316	1.1005	4.2648	2.1961	2.8388	2.7269	6.6031	2.5328	3.1000	2.6213	3.1727	4.8306	4.4837	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.961	S1	C3	H15	107.689
S1	C3	H16	107.689	S2	C4	C6	108.961
S2	C4	H13	107.689	S2	C4	H14	107.689
C3	S1	H7	96.386	C3	C5	C6	111.630
C3	C5	H9	109.471	C3	C5	H10	109.471
C4	S2	H8	96.386	C4	C6	C5	111.630
C4	C6	H11	109.471	C4	C6	H12	109.471
C5	C3	H15	111.414	C5	C3	H16	111.414
C5	C6	H11	109.588	C5	C6	H12	109.588
C6	C4	H13	111.414	C6	C4	H14	111.414
C6	C5	H9	109.588	C6	C5	H10	109.588
H9	C5	H10	106.979	H11	C6	H12	106.979
H13	C4	H14	109.528	H15	C3	H16	109.528

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

using model chemistry: BLYP/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	-0.009
2	S	-0.009
3	C	-0.417
4	C	-0.417
5	C	-0.201
6	C	-0.201
7	H	0.041
8	H	0.041
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.158
14	H	0.158
15	H	0.158
16	H	0.158

<r²>	564.928
(<r²>)^1/2	23.768

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

using model chemistry: BLYP/6-31G

States and conformations

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