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	hartrees
Energy at 0K	-950.216776
Energy at 298.15K	-950.227790
Nuclear repulsion energy	334.981030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2948	0.00
2	A_g	3066	2927	0.00
3	A_g	2734	2611	0.00
4	A_g	1541	1472	0.00
5	A_g	1534	1465	0.00
6	A_g	1400	1337	0.00
7	A_g	1318	1259	0.00
8	A_g	1104	1055	0.00
9	A_g	1055	1008	0.00
10	A_g	861	822	0.00
11	A_g	768	733	0.00
12	A_g	334	319	0.00
13	A_g	207	197	0.00
14	A_u	3154	3012	37.86
15	A_u	3121	2980	2.32
16	A_u	1361	1300	1.63
17	A_u	1156	1104	3.75
18	A_u	915	874	3.25
19	A_u	764	730	7.98
20	A_u	314	300	53.94
21	A_u	120	114	2.23
22	A_u	54	52	3.89
23	B_g	3146	3004	0.00
24	B_g	3102	2962	0.00
25	B_g	1370	1308	0.00
26	B_g	1294	1236	0.00
27	B_g	1071	1023	0.00
28	B_g	803	766	0.00
29	B_g	309	295	0.00
30	B_g	138	132	0.00
31	B_u	3090	2951	52.80
32	B_u	3073	2934	4.57
33	B_u	2734	2611	29.61
34	B_u	1554	1484	11.25
35	B_u	1530	1461	7.97
36	B_u	1375	1313	41.32
37	B_u	1277	1220	21.64
38	B_u	1048	1001	3.35
39	B_u	893	853	2.24
40	B_u	731	698	3.76
41	B_u	392	374	5.79
42	B_u	97	92	3.80

Atom	x (Å)	y (Å)	z (Å)
S1	1.484	3.090	0.000
S2	-1.484	-3.090	0.000
C3	1.484	1.259	0.000
C4	-1.484	-1.259	0.000
C5	0.029	0.768	0.000
C6	-0.029	-0.768	0.000
H7	2.819	3.249	0.000
H8	-2.819	-3.249	0.000
H9	-0.486	1.156	0.886
H10	-0.486	1.156	-0.886
H11	0.486	-1.156	0.886
H12	0.486	-1.156	-0.886
H13	-1.998	-0.889	-0.891
H14	-1.998	-0.889	0.891
H15	1.998	0.889	-0.891
H16	1.998	0.889	0.891

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8559	1.8306	5.2657	2.7405	4.1438	1.3443	7.6613	2.8989	2.8989	4.4512	4.4512	5.3619	5.3619	2.4294	2.4294
S2	6.8559		5.2657	1.8306	4.1438	2.7405	7.6613	1.3443	4.4512	4.4512	2.8989	2.8989	2.4294	2.4294	5.3619	5.3619
C3	1.8306	5.2657		3.8929	1.5358	2.5296	2.3957	6.2321	2.1622	2.1622	2.7600	2.7600	4.1873	4.1873	1.0931	1.0931
C4	5.2657	1.8306	3.8929		2.5296	1.5358	6.2321	2.3957	2.7600	2.7600	2.1622	2.1622	1.0931	1.0931	4.1873	4.1873
C5	2.7405	4.1438	1.5358	2.5296		1.5363	3.7335	4.9237	1.0959	1.0959	2.1667	2.1667	2.7653	2.7653	2.1643	2.1643
C6	4.1438	2.7405	2.5296	1.5358	1.5363		4.9237	3.7335	2.1667	2.1667	1.0959	1.0959	2.1643	2.1643	2.7653	2.7653
H7	1.3443	7.6613	2.3957	6.2321	3.7335	4.9237		8.6025	4.0104	4.0104	5.0630	5.0630	6.4122	6.4122	2.6525	2.6525
H8	7.6613	1.3443	6.2321	2.3957	4.9237	3.7335	8.6025		5.0630	5.0630	4.0104	4.0104	2.6525	2.6525	6.4122	6.4122
H9	2.8989	4.4512	2.1622	2.7600	1.0959	2.1667	4.0104	5.0630		1.7719	2.5083	3.0710	3.1028	2.5437	3.0653	2.4978
H10	2.8989	4.4512	2.1622	2.7600	1.0959	2.1667	4.0104	5.0630	1.7719		3.0710	2.5083	2.5437	3.1028	2.4978	3.0653
H11	4.4512	2.8989	2.7600	2.1622	2.1667	1.0959	5.0630	4.0104	2.5083	3.0710		1.7719	3.0653	2.4978	3.1028	2.5437
H12	4.4512	2.8989	2.7600	2.1622	2.1667	1.0959	5.0630	4.0104	3.0710	2.5083	1.7719		2.4978	3.0653	2.5437	3.1028
H13	5.3619	2.4294	4.1873	1.0931	2.7653	2.1643	6.4122	2.6525	3.1028	2.5437	3.0653	2.4978		1.7816	4.3735	4.7225
H14	5.3619	2.4294	4.1873	1.0931	2.7653	2.1643	6.4122	2.6525	2.5437	3.1028	2.4978	3.0653	1.7816		4.7225	4.3735
H15	2.4294	5.3619	1.0931	4.1873	2.1643	2.7653	2.6525	6.4122	3.0653	2.4978	3.1028	2.5437	4.3735	4.7225		1.7816
H16	2.4294	5.3619	1.0931	4.1873	2.1643	2.7653	2.6525	6.4122	2.4978	3.0653	2.5437	3.1028	4.7225	4.3735	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.678	S1	C3	H15	109.810
S1	C3	H16	109.810	S2	C4	C6	108.678
S2	C4	H13	109.810	S2	C4	H14	109.810
C3	S1	H7	96.779	C3	C5	C6	110.858
C3	C5	H9	109.354	C3	C5	H10	109.354
C4	S2	H8	96.779	C4	C6	C5	110.858
C4	C6	H11	109.354	C4	C6	H12	109.354
C5	C3	H15	109.681	C5	C3	H16	109.681
C5	C6	H11	109.669	C5	C6	H12	109.669
C6	C4	H13	109.681	C6	C4	H14	109.681
C6	C5	H9	109.669	C6	C5	H10	109.669
H9	C5	H10	107.881	H11	C6	H12	107.881
H13	C4	H14	109.168	H15	C3	H16	109.168

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

using model chemistry: B1B95/3-21G*

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	-0.067
2	S	-0.067
3	C	-0.579
4	C	-0.579
5	C	-0.429
6	C	-0.429
7	H	0.132
8	H	0.132
9	H	0.230
10	H	0.230
11	H	0.230
12	H	0.230
13	H	0.241
14	H	0.241
15	H	0.241
16	H	0.241

	x	y	z
x	10.548	2.344	0.000
y	2.344	13.394	0.000
z	0.000	0.000	7.497

<r²>	531.862
(<r²>)^1/2	23.062

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

using model chemistry: B1B95/3-21G*

States and conformations

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