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	hartrees
Energy at 0K	-954.315545
Energy at 298.15K	-954.326019
Nuclear repulsion energy	333.051438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2986	2959	0.00
2	A_g	2953	2926	0.00
3	A_g	2620	2596	0.00
4	A_g	1443	1430	0.00
5	A_g	1437	1424	0.00
6	A_g	1345	1333	0.00
7	A_g	1239	1228	0.00
8	A_g	1081	1071	0.00
9	A_g	1033	1024	0.00
10	A_g	825	818	0.00
11	A_g	737	731	0.00
12	A_g	324	321	0.00
13	A_g	198	196	0.00
14	A_u	3044	3016	41.93
15	A_u	3004	2976	13.11
16	A_u	1279	1268	1.77
17	A_u	1075	1065	8.44
18	A_u	868	860	5.21
19	A_u	731	725	6.88
20	A_u	193	191	41.80
21	A_u	99	98	6.40
22	A_u	52	51	5.31
23	B_g	3040	3013	0.00
24	B_g	2984	2957	0.00
25	B_g	1290	1279	0.00
26	B_g	1217	1206	0.00
27	B_g	1013	1003	0.00
28	B_g	763	756	0.00
29	B_g	192	190	0.00
30	B_g	127	126	0.00
31	B_u	2988	2961	65.37
32	B_u	2961	2934	15.36
33	B_u	2620	2596	13.80
34	B_u	1460	1447	5.86
35	B_u	1433	1420	2.64
36	B_u	1303	1291	52.14
37	B_u	1194	1183	31.73
38	B_u	1031	1022	1.11
39	B_u	855	847	2.89
40	B_u	704	698	5.10
41	B_u	375	371	4.90
42	B_u	96	96	3.64

Atom	x (Å)	y (Å)	z (Å)
S1	1.481	3.119	0.000
S2	-1.481	-3.119	0.000
C3	1.481	1.270	0.000
C4	-1.481	-1.270	0.000
C5	0.038	0.767	0.000
C6	-0.038	-0.767	0.000
H7	2.831	3.273	0.000
H8	-2.831	-3.273	0.000
H9	-0.488	1.165	0.885
H10	-0.488	1.165	-0.885
H11	0.488	-1.165	0.885
H12	0.488	-1.165	-0.885
H13	-2.012	-0.912	-0.895
H14	-2.012	-0.912	0.895
H15	2.012	0.912	-0.895
H16	2.012	0.912	0.895

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9056	1.8486	5.2955	2.7597	4.1722	1.3581	7.7105	2.9123	2.9123	4.4856	4.4856	5.4085	5.4085	2.4397	2.4397
S2	6.9056		5.2955	1.8486	4.1722	2.7597	7.7105	1.3581	4.4856	4.4856	2.9123	2.9123	2.4397	2.4397	5.4085	5.4085
C3	1.8486	5.2955		3.9028	1.5289	2.5413	2.4149	6.2639	2.1620	2.1620	2.7749	2.7749	4.2150	4.2150	1.1002	1.1002
C4	5.2955	1.8486	3.9028		2.5413	1.5289	6.2639	2.4149	2.7749	2.7749	2.1620	2.1620	1.1002	1.1002	4.2150	4.2150
C5	2.7597	4.1722	1.5289	2.5413		1.5358	3.7525	4.9548	1.1041	1.1041	2.1723	2.1723	2.7965	2.7965	2.1723	2.1723
C6	4.1722	2.7597	2.5413	1.5289	1.5358		4.9548	3.7525	2.1723	2.1723	1.1041	1.1041	2.1723	2.1723	2.7965	2.7965
H7	1.3581	7.7105	2.4149	6.2639	3.7525	4.9548		8.6547	4.0304	4.0304	5.0957	5.0957	6.4627	6.4627	2.6543	2.6543
H8	7.7105	1.3581	6.2639	2.4149	4.9548	3.7525	8.6547		5.0957	5.0957	4.0304	4.0304	2.6543	2.6543	6.4627	6.4627
H9	2.9123	4.4856	2.1620	2.7749	1.1041	2.1723	4.0304	5.0957		1.7709	2.5260	3.0850	3.1312	2.5759	3.0795	2.5128
H10	2.9123	4.4856	2.1620	2.7749	1.1041	2.1723	4.0304	5.0957	1.7709		3.0850	2.5260	2.5759	3.1312	2.5128	3.0795
H11	4.4856	2.9123	2.7749	2.1620	2.1723	1.1041	5.0957	4.0304	2.5260	3.0850		1.7709	3.0795	2.5128	3.1312	2.5759
H12	4.4856	2.9123	2.7749	2.1620	2.1723	1.1041	5.0957	4.0304	3.0850	2.5260	1.7709		2.5128	3.0795	2.5759	3.1312
H13	5.4085	2.4397	4.2150	1.1002	2.7965	2.1723	6.4627	2.6543	3.1312	2.5759	3.0795	2.5128		1.7895	4.4179	4.7666
H14	5.4085	2.4397	4.2150	1.1002	2.7965	2.1723	6.4627	2.6543	2.5759	3.1312	2.5128	3.0795	1.7895		4.7666	4.4179
H15	2.4397	5.4085	1.1002	4.2150	2.1723	2.7965	2.6543	6.4627	3.0795	2.5128	3.1312	2.5759	4.4179	4.7666		1.7895
H16	2.4397	5.4085	1.1002	4.2150	2.1723	2.7965	2.6543	6.4627	2.5128	3.0795	2.5759	3.1312	4.7666	4.4179	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.222	S1	C3	H15	109.000
S1	C3	H16	109.000	S2	C4	C6	109.222
S2	C4	H13	109.000	S2	C4	H14	109.000
C3	S1	H7	96.521	C3	C5	C6	112.037
C3	C5	H9	109.341	C3	C5	H10	109.341
C4	S2	H8	96.521	C4	C6	C5	112.037
C4	C6	H11	109.341	C4	C6	H12	109.341
C5	C3	H15	110.373	C5	C3	H16	110.373
C5	C6	H11	109.666	C5	C6	H12	109.666
C6	C4	H13	110.373	C6	C4	H14	110.373
C6	C5	H9	109.666	C6	C5	H10	109.666
H9	C5	H10	106.641	H11	C6	H12	106.641
H13	C4	H14	108.842	H15	C3	H16	108.842

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

using model chemistry: PBEPBE/6-311G**

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	-0.056
2	S	-0.056
3	C	-0.407
4	C	-0.407
5	C	-0.262
6	C	-0.262
7	H	0.089
8	H	0.089
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.170
14	H	0.170
15	H	0.170
16	H	0.170

	x	y	z
x	12.478	2.717	0.000
y	2.717	16.416	0.000
z	0.000	0.000	8.788

<r²>	539.371
(<r²>)^1/2	23.224

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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