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	hartrees
Energy at 0K	-954.955533
Energy at 298.15K	-954.966122
HF Energy	-954.955533
Nuclear repulsion energy	334.713815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	2936	0.00
2	A_g	3018	2905	0.00
3	A_g	2679	2579	0.00
4	A_g	1495	1439	0.00
5	A_g	1491	1435	0.00
6	A_g	1396	1344	0.00
7	A_g	1281	1233	0.00
8	A_g	1102	1061	0.00
9	A_g	1047	1008	0.00
10	A_g	855	823	0.00
11	A_g	755	727	0.00
12	A_g	334	322	0.00
13	A_g	204	197	0.00
14	A_u	3103	2987	41.46
15	A_u	3063	2948	13.48
16	A_u	1321	1272	0.92
17	A_u	1107	1066	4.01
18	A_u	896	863	1.93
19	A_u	746	718	3.78
20	A_u	189	182	25.96
21	A_u	100	96	6.98
22	A_u	51	49	5.26
23	B_g	3098	2982	0.00
24	B_g	3044	2930	0.00
25	B_g	1336	1286	0.00
26	B_g	1258	1211	0.00
27	B_g	1043	1004	0.00
28	B_g	784	754	0.00
29	B_g	186	179	0.00
30	B_g	129	124	0.00
31	B_u	3053	2939	64.01
32	B_u	3026	2913	15.42
33	B_u	2679	2579	10.15
34	B_u	1514	1457	6.12
35	B_u	1488	1432	3.69
36	B_u	1351	1301	30.07
37	B_u	1238	1192	26.43
38	B_u	1044	1005	0.55
39	B_u	886	853	1.62
40	B_u	722	695	4.21
41	B_u	387	373	4.14
42	B_u	101	97	3.06

Atom	x (Å)	y (Å)	z (Å)
S1	1.472	3.117	0.000
S2	-1.472	-3.117	0.000
C3	1.472	1.283	0.000
C4	-1.472	-1.283	0.000
C5	0.035	0.765	0.000
C6	-0.035	-0.765	0.000
H7	2.802	3.297	0.000
H8	-2.802	-3.297	0.000
H9	-0.489	1.156	0.877
H10	-0.489	1.156	-0.877
H11	0.489	-1.156	0.877
H12	0.489	-1.156	-0.877
H13	-2.001	-0.927	-0.884
H14	-2.001	-0.927	0.884
H15	2.001	0.927	-0.884
H16	2.001	0.927	0.884

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8949	1.8347	5.2942	2.7564	4.1649	1.3423	7.7080	2.9092	2.9092	4.4714	4.4714	5.4035	5.4035	2.4206	2.4206
S2	6.8949		5.2942	1.8347	4.1649	2.7564	7.7080	1.3423	4.4714	4.4714	2.9092	2.9092	2.4206	2.4206	5.4035	5.4035
C3	1.8347	5.2942		3.9051	1.5276	2.5427	2.4138	6.2645	2.1521	2.1521	2.7714	2.7714	4.2101	4.2101	1.0896	1.0896
C4	5.2942	1.8347	3.9051		2.5427	1.5276	6.2645	2.4138	2.7714	2.7714	2.1521	2.1521	1.0896	1.0896	4.2101	4.2101
C5	2.7564	4.1649	1.5276	2.5427		1.5324	3.7507	4.9549	1.0933	1.0933	2.1601	2.1601	2.7908	2.7908	2.1617	2.1617
C6	4.1649	2.7564	2.5427	1.5276	1.5324		4.9549	3.7507	2.1601	2.1601	1.0933	1.0933	2.1617	2.1617	2.7908	2.7908
H7	1.3423	7.7080	2.4138	6.2645	3.7507	4.9549		8.6539	4.0234	4.0234	5.0936	5.0936	6.4569	6.4569	2.6534	2.6534
H8	7.7080	1.3423	6.2645	2.4138	4.9549	3.7507	8.6539		5.0936	5.0936	4.0234	4.0234	2.6534	2.6534	6.4569	6.4569
H9	2.9092	4.4714	2.1521	2.7714	1.0933	2.1601	4.0234	5.0936		1.7532	2.5102	3.0618	3.1178	2.5733	3.0581	2.5007
H10	2.9092	4.4714	2.1521	2.7714	1.0933	2.1601	4.0234	5.0936	1.7532		3.0618	2.5102	2.5733	3.1178	2.5007	3.0581
H11	4.4714	2.9092	2.7714	2.1521	2.1601	1.0933	5.0936	4.0234	2.5102	3.0618		1.7532	3.0581	2.5007	3.1178	2.5733
H12	4.4714	2.9092	2.7714	2.1521	2.1601	1.0933	5.0936	4.0234	3.0618	2.5102	1.7532		2.5007	3.0581	2.5733	3.1178
H13	5.4035	2.4206	4.2101	1.0896	2.7908	2.1617	6.4569	2.6534	3.1178	2.5733	3.0581	2.5007		1.7674	4.4103	4.7512
H14	5.4035	2.4206	4.2101	1.0896	2.7908	2.1617	6.4569	2.6534	2.5733	3.1178	2.5007	3.0581	1.7674		4.7512	4.4103
H15	2.4206	5.4035	1.0896	4.2101	2.1617	2.7908	2.6534	6.4569	3.0581	2.5007	3.1178	2.5733	4.4103	4.7512		1.7674
H16	2.4206	5.4035	1.0896	4.2101	2.1617	2.7908	2.6534	6.4569	2.5007	3.0581	2.5733	3.1178	4.7512	4.4103	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.793	S1	C3	H15	109.064
S1	C3	H16	109.064	S2	C4	C6	109.793
S2	C4	H13	109.064	S2	C4	H14	109.064
C3	S1	H7	97.685	C3	C5	C6	112.389
C3	C5	H9	109.275	C3	C5	H10	109.275
C4	S2	H8	97.685	C4	C6	C5	112.389
C4	C6	H11	109.275	C4	C6	H12	109.275
C5	C3	H15	110.246	C5	C3	H16	110.246
C5	C6	H11	109.569	C5	C6	H12	109.569
C6	C4	H13	110.246	C6	C4	H14	110.246
C6	C5	H9	109.569	C6	C5	H10	109.569
H9	C5	H10	106.596	H11	C6	H12	106.596
H13	C4	H14	108.394	H15	C3	H16	108.394

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.189
2	S	-0.189
3	C	-0.142
4	C	-0.142
5	C	-0.112
6	C	-0.112
7	H	0.095
8	H	0.095
9	H	0.075
10	H	0.075
11	H	0.075
12	H	0.075
13	H	0.099
14	H	0.099
15	H	0.099
16	H	0.099

	x	y	z
x	12.816	2.665	0.000
y	2.665	16.800	0.000
z	0.000	0.000	9.839

<r²>	535.568
(<r²>)^1/2	23.142

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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