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	hartrees
Energy at 0K	-954.789682
Energy at 298.15K	-954.800394
Nuclear repulsion energy	335.383830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	2936	0.00
2	A_g	3067	2908	0.00
3	A_g	2741	2599	0.00
4	A_g	1524	1446	0.00
5	A_g	1521	1443	0.00
6	A_g	1430	1356	0.00
7	A_g	1306	1239	0.00
8	A_g	1132	1074	0.00
9	A_g	1083	1027	0.00
10	A_g	878	833	0.00
11	A_g	786	746	0.00
12	A_g	339	321	0.00
13	A_g	208	197	0.00
14	A_u	3158	2994	44.36
15	A_u	3122	2960	11.76
16	A_u	1344	1274	1.42
17	A_u	1133	1074	4.06
18	A_u	911	864	2.55
19	A_u	755	716	5.32
20	A_u	203	192	43.75
21	A_u	104	99	10.07
22	A_u	54	52	5.99
23	B_g	3154	2991	0.00
24	B_g	3103	2943	0.00
25	B_g	1358	1288	0.00
26	B_g	1278	1212	0.00
27	B_g	1066	1011	0.00
28	B_g	793	752	0.00
29	B_g	200	190	0.00
30	B_g	139	132	0.00
31	B_u	3098	2938	63.55
32	B_u	3074	2915	14.49
33	B_u	2741	2599	46.02
34	B_u	1540	1460	4.91
35	B_u	1518	1439	4.40
36	B_u	1378	1307	49.41
37	B_u	1257	1192	30.08
38	B_u	1078	1022	0.82
39	B_u	911	864	4.05
40	B_u	749	711	4.43
41	B_u	392	372	5.61
42	B_u	103	97	4.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.332	3.159	0.000
S2	-1.332	-3.159	0.000
C3	1.414	1.331	0.000
C4	-1.414	-1.331	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.659	3.381	0.000
H8	-2.659	-3.381	0.000
H9	-0.540	1.134	0.880
H10	-0.540	1.134	-0.880
H11	0.540	-1.134	0.880
H12	0.540	-1.134	-0.880
H13	-1.957	-0.992	-0.887
H14	-1.957	-0.992	0.887
H15	1.957	0.992	-0.887
H16	1.957	0.992	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8568	1.8295	5.2633	2.7405	4.1431	1.3447	7.6613	2.8944	2.8944	4.4537	4.4537	5.3700	5.3700	2.4228	2.4228
S2	6.8568		5.2633	1.8295	4.1431	2.7405	7.6613	1.3447	4.4537	4.4537	2.8944	2.8944	2.4228	2.4228	5.3700	5.3700
C3	1.8295	5.2633		3.8838	1.5233	2.5276	2.3980	6.2280	2.1516	2.1516	2.7600	2.7600	4.1887	4.1887	1.0935	1.0935
C4	5.2633	1.8295	3.8838		2.5276	1.5233	6.2280	2.3980	2.7600	2.7600	2.1516	2.1516	1.0935	1.0935	4.1887	4.1887
C5	2.7405	4.1431	1.5233	2.5276		1.5281	3.7304	4.9243	1.0967	1.0967	2.1609	2.1609	2.7748	2.7748	2.1603	2.1603
C6	4.1431	2.7405	2.5276	1.5233	1.5281		4.9243	3.7304	2.1609	2.1609	1.0967	1.0967	2.1603	2.1603	2.7748	2.7748
H7	1.3447	7.6613	2.3980	6.2280	3.7304	4.9243		8.6019	4.0063	4.0063	5.0647	5.0647	6.4196	6.4196	2.6427	2.6427
H8	7.6613	1.3447	6.2280	2.3980	4.9243	3.7304	8.6019		5.0647	5.0647	4.0063	4.0063	2.6427	2.6427	6.4196	6.4196
H9	2.8944	4.4537	2.1516	2.7600	1.0967	2.1609	4.0063	5.0647		1.7597	2.5126	3.0675	3.1067	2.5555	3.0615	2.5004
H10	2.8944	4.4537	2.1516	2.7600	1.0967	2.1609	4.0063	5.0647	1.7597		3.0675	2.5126	2.5555	3.1067	2.5004	3.0615
H11	4.4537	2.8944	2.7600	2.1516	2.1609	1.0967	5.0647	4.0063	2.5126	3.0675		1.7597	3.0615	2.5004	3.1067	2.5555
H12	4.4537	2.8944	2.7600	2.1516	2.1609	1.0967	5.0647	4.0063	3.0675	2.5126	1.7597		2.5004	3.0615	2.5555	3.1067
H13	5.3700	2.4228	4.1887	1.0935	2.7748	2.1603	6.4196	2.6427	3.1067	2.5555	3.0615	2.5004		1.7735	4.3878	4.7326
H14	5.3700	2.4228	4.1887	1.0935	2.7748	2.1603	6.4196	2.6427	2.5555	3.1067	2.5004	3.0615	1.7735		4.7326	4.3878
H15	2.4228	5.3700	1.0935	4.1887	2.1603	2.7748	2.6427	6.4196	3.0615	2.5004	3.1067	2.5555	4.3878	4.7326		1.7735
H16	2.4228	5.3700	1.0935	4.1887	2.1603	2.7748	2.6427	6.4196	2.5004	3.0615	2.5555	3.1067	4.7326	4.3878	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.307	S1	C3	H15	109.369
S1	C3	H16	109.369	S2	C4	C6	109.307
S2	C4	H13	109.369	S2	C4	H14	109.369
C3	S1	H7	96.948	C3	C5	C6	111.860
C3	C5	H9	109.335	C3	C5	H10	109.335
C4	S2	H8	96.948	C4	C6	C5	111.860
C4	C6	H11	109.335	C4	C6	H12	109.335
C5	C3	H15	110.204	C5	C3	H16	110.204
C5	C6	H11	109.737	C5	C6	H12	109.737
C6	C4	H13	110.204	C6	C4	H14	110.204
C6	C5	H9	109.737	C6	C5	H10	109.737
H9	C5	H10	106.698	H11	C6	H12	106.698
H13	C4	H14	108.368	H15	C3	H16	108.368

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

using model chemistry: mPW1PW91/6-31G*

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	-0.083
2	S	-0.083
3	C	-0.475
4	C	-0.475
5	C	-0.333
6	C	-0.333
7	H	0.108
8	H	0.108
9	H	0.187
10	H	0.187
11	H	0.187
12	H	0.187
13	H	0.205
14	H	0.205
15	H	0.205
16	H	0.205

<r²>	531.719
(<r²>)^1/2	23.059

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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