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	hartrees
Energy at 0K	-951.902776
Energy at 298.15K	-951.913176
Nuclear repulsion energy	337.127190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2985	2952	0.00
2	A_g	2953	2919	0.00
3	A_g	2625	2595	0.00
4	A_g	1392	1376	0.00
5	A_g	1390	1375	0.00
6	A_g	1333	1318	0.00
7	A_g	1191	1177	0.00
8	A_g	1106	1094	0.00
9	A_g	1068	1056	0.00
10	A_g	822	812	0.00
11	A_g	774	765	0.00
12	A_g	330	327	0.00
13	A_g	201	199	0.00
14	A_u	3049	3015	15.78
15	A_u	3010	2976	11.29
16	A_u	1242	1228	1.04
17	A_u	1036	1024	4.29
18	A_u	848	838	2.25
19	A_u	711	703	4.93
20	A_u	177	175	26.80
21	A_u	89	88	6.60
22	A_u	47	47	6.66
23	B_g	3047	3013	0.00
24	B_g	2990	2956	0.00
25	B_g	1248	1234	0.00
26	B_g	1185	1171	0.00
27	B_g	984	972	0.00
28	B_g	744	735	0.00
29	B_g	176	174	0.00
30	B_g	122	120	0.00
31	B_u	2987	2953	45.75
32	B_u	2962	2928	13.06
33	B_u	2625	2595	2.90
34	B_u	1409	1393	10.68
35	B_u	1386	1371	3.85
36	B_u	1267	1253	37.83
37	B_u	1145	1132	9.12
38	B_u	1065	1053	1.25
39	B_u	850	840	1.16
40	B_u	737	729	3.46
41	B_u	382	377	3.53
42	B_u	97	95	3.28

Atom	x (Å)	y (Å)	z (Å)
S1	1.474	3.056	0.000
S2	-1.474	-3.056	0.000
C3	1.474	1.235	0.000
C4	-1.474	-1.235	0.000
C5	0.044	0.755	0.000
C6	-0.044	-0.755	0.000
H7	2.829	3.223	0.000
H8	-2.829	-3.223	0.000
H9	-0.483	1.164	0.888
H10	-0.483	1.164	-0.888
H11	0.483	-1.164	0.888
H12	0.483	-1.164	-0.888
H13	-2.002	-0.862	-0.899
H14	-2.002	-0.862	0.899
H15	2.002	0.862	-0.899
H16	2.002	0.862	0.899

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.7859	1.8216	5.2055	2.7093	4.1021	1.3657	7.6120	2.8638	2.8638	4.4246	4.4246	5.3136	5.3136	2.4297	2.4297
S2	6.7859		5.2055	1.8216	4.1021	2.7093	7.6120	1.3657	4.4246	4.4246	2.8638	2.8638	2.4297	2.4297	5.3136	5.3136
C3	1.8216	5.2055		3.8448	1.5079	2.5022	2.4065	6.1954	2.1503	2.1503	2.7425	2.7425	4.1568	4.1568	1.1073	1.1073
C4	5.2055	1.8216	3.8448		2.5022	1.5079	6.1954	2.4065	2.7425	2.7425	2.1503	2.1503	1.1073	1.1073	4.1568	4.1568
C5	2.7093	4.1021	1.5079	2.5022		1.5122	3.7214	4.9069	1.1111	1.1111	2.1593	2.1593	2.7578	2.7578	2.1568	2.1568
C6	4.1021	2.7093	2.5022	1.5079	1.5122		4.9069	3.7214	2.1593	2.1593	1.1111	1.1111	2.1568	2.1568	2.7578	2.7578
H7	1.3657	7.6120	2.4065	6.1954	3.7214	4.9069		8.5770	4.0003	4.0003	5.0531	5.0531	6.3896	6.3896	2.6588	2.6588
H8	7.6120	1.3657	6.1954	2.4065	4.9069	3.7214	8.5770		5.0531	5.0531	4.0003	4.0003	2.6588	2.6588	6.3896	6.3896
H9	2.8638	4.4246	2.1503	2.7425	1.1111	2.1593	4.0003	5.0531		1.7768	2.5200	3.0834	3.0985	2.5311	3.0759	2.5034
H10	2.8638	4.4246	2.1503	2.7425	1.1111	2.1593	4.0003	5.0531	1.7768		3.0834	2.5200	2.5311	3.0985	2.5034	3.0759
H11	4.4246	2.8638	2.7425	2.1503	2.1593	1.1111	5.0531	4.0003	2.5200	3.0834		1.7768	3.0759	2.5034	3.0985	2.5311
H12	4.4246	2.8638	2.7425	2.1503	2.1593	1.1111	5.0531	4.0003	3.0834	2.5200	1.7768		2.5034	3.0759	2.5311	3.0985
H13	5.3136	2.4297	4.1568	1.1073	2.7578	2.1568	6.3896	2.6588	3.0985	2.5311	3.0759	2.5034		1.7979	4.3584	4.7146
H14	5.3136	2.4297	4.1568	1.1073	2.7578	2.1568	6.3896	2.6588	2.5311	3.0985	2.5034	3.0759	1.7979		4.7146	4.3584
H15	2.4297	5.3136	1.1073	4.1568	2.1568	2.7578	2.6588	6.3896	3.0759	2.5034	3.0985	2.5311	4.3584	4.7146		1.7979
H16	2.4297	5.3136	1.1073	4.1568	2.1568	2.7578	2.6588	6.3896	2.5034	3.0759	2.5311	3.0985	4.7146	4.3584	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.555	S1	C3	H15	109.689
S1	C3	H16	109.689	S2	C4	C6	108.555
S2	C4	H13	109.689	S2	C4	H14	109.689
C3	S1	H7	97.016	C3	C5	C6	111.887
C3	C5	H9	109.447	C3	C5	H10	109.447
C4	S2	H8	97.016	C4	C6	C5	111.887
C4	C6	H11	109.447	C4	C6	H12	109.447
C5	C3	H15	110.177	C5	C3	H16	110.177
C5	C6	H11	109.857	C5	C6	H12	109.857
C6	C4	H13	110.177	C6	C4	H14	110.177
C6	C5	H9	109.857	C6	C5	H10	109.857
H9	C5	H10	106.182	H11	C6	H12	106.182
H13	C4	H14	108.547	H15	C3	H16	108.547

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.242
2	S	0.242
3	C	0.461
4	C	0.461
5	C	0.777
6	C	0.777
7	H	0.016
8	H	0.016
9	H	-0.418
10	H	-0.418
11	H	-0.418
12	H	-0.418
13	H	-0.329
14	H	-0.329
15	H	-0.329
16	H	-0.329

	x	y	z
x	14.445	2.843	0.000
y	2.843	18.286	0.000
z	0.000	0.000	12.101

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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