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	hartrees
Energy at 0K	-954.747549
Energy at 298.15K	-954.758196
Nuclear repulsion energy	334.984534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3061	2946	0.00
2	A_g	3031	2918	0.00
3	A_g	2652	2553	0.00
4	A_g	1501	1445	0.00
5	A_g	1498	1442	0.00
6	A_g	1410	1357	0.00
7	A_g	1294	1246	0.00
8	A_g	1119	1078	0.00
9	A_g	1069	1029	0.00
10	A_g	864	832	0.00
11	A_g	769	740	0.00
12	A_g	336	323	0.00
13	A_g	206	198	0.00
14	A_u	3120	3004	54.20
15	A_u	3081	2966	13.58
16	A_u	1336	1286	2.02
17	A_u	1125	1083	9.04
18	A_u	904	870	5.73
19	A_u	749	721	7.18
20	A_u	193	186	43.26
21	A_u	99	96	10.36
22	A_u	54	52	6.35
23	B_g	3116	2999	0.00
24	B_g	3062	2947	0.00
25	B_g	1351	1301	0.00
26	B_g	1267	1220	0.00
27	B_g	1056	1016	0.00
28	B_g	787	758	0.00
29	B_g	190	183	0.00
30	B_g	134	129	0.00
31	B_u	3063	2949	78.31
32	B_u	3038	2925	15.56
33	B_u	2652	2553	28.92
34	B_u	1519	1462	7.73
35	B_u	1494	1438	3.46
36	B_u	1362	1312	56.09
37	B_u	1247	1201	33.79
38	B_u	1065	1026	0.62
39	B_u	897	863	3.96
40	B_u	734	706	4.65
41	B_u	389	374	4.82
42	B_u	101	97	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.325	3.168	0.000
S2	-1.325	-3.168	0.000
C3	1.411	1.336	0.000
C4	-1.411	-1.336	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.657	3.387	0.000
H8	-2.657	-3.387	0.000
H9	-0.542	1.135	0.878
H10	-0.542	1.135	-0.878
H11	0.542	-1.135	0.878
H12	0.542	-1.135	-0.878
H13	-1.956	-1.003	-0.887
H14	-1.956	-1.003	0.887
H15	1.956	1.003	-0.887
H16	1.956	1.003	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8674	1.8342	5.2694	2.7444	4.1494	1.3505	7.6698	2.8962	2.8962	4.4608	4.4608	5.3802	5.3802	2.4229	2.4229
S2	6.8674		5.2694	1.8342	4.1494	2.7444	7.6698	1.3505	4.4608	4.4608	2.8962	2.8962	2.4229	2.4229	5.3802	5.3802
C3	1.8342	5.2694		3.8860	1.5223	2.5301	2.4004	6.2336	2.1506	2.1506	2.7626	2.7626	4.1944	4.1944	1.0927	1.0927
C4	5.2694	1.8342	3.8860		2.5301	1.5223	6.2336	2.4004	2.7626	2.7626	2.1506	2.1506	1.0927	1.0927	4.1944	4.1944
C5	2.7444	4.1494	1.5223	2.5301		1.5288	3.7337	4.9292	1.0965	1.0965	2.1616	2.1616	2.7815	2.7815	2.1608	2.1608
C6	4.1494	2.7444	2.5301	1.5223	1.5288		4.9292	3.7337	2.1616	2.1616	1.0965	1.0965	2.1608	2.1608	2.7815	2.7815
H7	1.3505	7.6698	2.4004	6.2336	3.7337	4.9292		8.6103	4.0097	4.0097	5.0693	5.0693	6.4299	6.4299	2.6386	2.6386
H8	7.6698	1.3505	6.2336	2.4004	4.9292	3.7337	8.6103		5.0693	5.0693	4.0097	4.0097	2.6386	2.6386	6.4299	6.4299
H9	2.8962	4.4608	2.1506	2.7626	1.0965	2.1616	4.0097	5.0693		1.7570	2.5151	3.0680	3.1126	2.5635	3.0613	2.5010
H10	2.8962	4.4608	2.1506	2.7626	1.0965	2.1616	4.0097	5.0693	1.7570		3.0680	2.5151	2.5635	3.1126	2.5010	3.0613
H11	4.4608	2.8962	2.7626	2.1506	2.1616	1.0965	5.0693	4.0097	2.5151	3.0680		1.7570	3.0613	2.5010	3.1126	2.5635
H12	4.4608	2.8962	2.7626	2.1506	2.1616	1.0965	5.0693	4.0097	3.0680	2.5151	1.7570		2.5010	3.0613	2.5635	3.1126
H13	5.3802	2.4229	4.1944	1.0927	2.7815	2.1608	6.4299	2.6386	3.1126	2.5635	3.0613	2.5010		1.7738	4.3963	4.7406
H14	5.3802	2.4229	4.1944	1.0927	2.7815	2.1608	6.4299	2.6386	2.5635	3.1126	2.5010	3.0613	1.7738		4.7406	4.3963
H15	2.4229	5.3802	1.0927	4.1944	2.1608	2.7815	2.6386	6.4299	3.0613	2.5010	3.1126	2.5635	4.3963	4.7406		1.7738
H16	2.4229	5.3802	1.0927	4.1944	2.1608	2.7815	2.6386	6.4299	2.5010	3.0613	2.5635	3.1126	4.7406	4.3963	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.347	S1	C3	H15	109.112
S1	C3	H16	109.112	S2	C4	C6	109.347
S2	C4	H13	109.112	S2	C4	H14	109.112
C3	S1	H7	96.651	C3	C5	C6	112.044
C3	C5	H9	109.331	C3	C5	H10	109.331
C4	S2	H8	96.651	C4	C6	C5	112.044
C4	C6	H11	109.331	C4	C6	H12	109.331
C5	C3	H15	110.362	C5	C3	H16	110.362
C5	C6	H11	109.750	C5	C6	H12	109.750
C6	C4	H13	110.362	C6	C4	H14	110.362
C6	C5	H9	109.750	C6	C5	H10	109.750
H9	C5	H10	106.477	H11	C6	H12	106.477
H13	C4	H14	108.519	H15	C3	H16	108.519

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

using model chemistry: B3PW91/6-311G*

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	-0.110
2	S	-0.110
3	C	-0.587
4	C	-0.587
5	C	-0.449
6	C	-0.449
7	H	0.155
8	H	0.155
9	H	0.239
10	H	0.239
11	H	0.239
12	H	0.239
13	H	0.256
14	H	0.256
15	H	0.256
16	H	0.256

<r²>	533.727
(<r²>)^1/2	23.103

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

using model chemistry: B3PW91/6-311G*

States and conformations

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