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	hartrees
Energy at 0K	-949.888410
Energy at 298.15K	-949.898988
Nuclear repulsion energy	330.108287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3100	2980	0.00
2	A_g	3060	2941	0.00
3	A_g	2485	2389	0.00
4	A_g	1542	1482	0.00
5	A_g	1526	1467	0.00
6	A_g	1403	1349	0.00
7	A_g	1301	1250	0.00
8	A_g	1101	1058	0.00
9	A_g	1048	1008	0.00
10	A_g	836	804	0.00
11	A_g	725	697	0.00
12	A_g	334	321	0.00
13	A_g	206	198	0.00
14	A_u	3171	3048	27.13
15	A_u	3120	2999	10.01
16	A_u	1363	1310	1.54
17	A_u	1146	1102	1.76
18	A_u	900	865	2.55
19	A_u	764	734	9.79
20	A_u	178	171	56.65
21	A_u	107	103	15.85
22	A_u	53	51	6.40
23	B_g	3167	3044	0.00
24	B_g	3097	2977	0.00
25	B_g	1376	1323	0.00
26	B_g	1289	1239	0.00
27	B_g	1052	1011	0.00
28	B_g	794	763	0.00
29	B_g	175	168	0.00
30	B_g	136	130	0.00
31	B_u	3101	2981	35.72
32	B_u	3069	2950	10.55
33	B_u	2485	2389	74.41
34	B_u	1554	1493	12.73
35	B_u	1523	1464	7.47
36	B_u	1371	1318	52.57
37	B_u	1269	1219	28.93
38	B_u	1048	1007	5.08
39	B_u	865	831	7.66
40	B_u	691	664	7.74
41	B_u	387	372	12.04
42	B_u	101	97	5.15

Atom	x (Å)	y (Å)	z (Å)
S1	1.343	3.217	0.000
S2	-1.343	-3.217	0.000
C3	1.430	1.315	0.000
C4	-1.430	-1.315	0.000
C5	0.000	0.771	0.000
C6	0.000	-0.771	0.000
H7	2.699	3.438	0.000
H8	-2.699	-3.438	0.000
H9	-0.530	1.141	0.887
H10	-0.530	1.141	-0.887
H11	0.530	-1.141	0.887
H12	0.530	-1.141	-0.887
H13	-1.969	-0.998	-0.897
H14	-1.969	-0.998	0.897
H15	1.969	0.998	-0.897
H16	1.969	0.998	0.897

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9725	1.9043	5.3132	2.7902	4.2086	1.3742	7.7864	2.9336	2.9336	4.5213	4.5213	5.4352	5.4352	2.4741	2.4741
S2	6.9725		5.3132	1.9043	4.2086	2.7902	7.7864	1.3742	4.5213	4.5213	2.9336	2.9336	2.4741	2.4741	5.4352	5.4352
C3	1.9043	5.3132		3.8855	1.5299	2.5294	2.4732	6.2960	2.1587	2.1587	2.7621	2.7621	4.2081	4.2081	1.0931	1.0931
C4	5.3132	1.9043	3.8855		2.5294	1.5299	6.2960	2.4732	2.7621	2.7621	2.1587	2.1587	1.0931	1.0931	4.2081	4.2081
C5	2.7902	4.2086	1.5299	2.5294		1.5428	3.7941	5.0003	1.0977	1.0977	2.1738	2.1738	2.7950	2.7950	2.1755	2.1755
C6	4.2086	2.7902	2.5294	1.5299	1.5428		5.0003	3.7941	2.1738	2.1738	1.0977	1.0977	2.1755	2.1755	2.7950	2.7950
H7	1.3742	7.7864	2.4732	6.2960	3.7941	5.0003		8.7417	4.0609	4.0609	5.1437	5.1437	6.5018	6.5018	2.6999	2.6999
H8	7.7864	1.3742	6.2960	2.4732	5.0003	3.7941	8.7417		5.1437	5.1437	4.0609	4.0609	2.6999	2.6999	6.5018	6.5018
H9	2.9336	4.5213	2.1587	2.7621	1.0977	2.1738	4.0609	5.1437		1.7746	2.5163	3.0791	3.1351	2.5780	3.0739	2.5033
H10	2.9336	4.5213	2.1587	2.7621	1.0977	2.1738	4.0609	5.1437	1.7746		3.0791	2.5163	2.5780	3.1351	2.5033	3.0739
H11	4.5213	2.9336	2.7621	2.1587	2.1738	1.0977	5.1437	4.0609	2.5163	3.0791		1.7746	3.0739	2.5033	3.1351	2.5780
H12	4.5213	2.9336	2.7621	2.1587	2.1738	1.0977	5.1437	4.0609	3.0791	2.5163	1.7746		2.5033	3.0739	2.5780	3.1351
H13	5.4352	2.4741	4.2081	1.0931	2.7950	2.1755	6.5018	2.6999	3.1351	2.5780	3.0739	2.5033		1.7933	4.4152	4.7654
H14	5.4352	2.4741	4.2081	1.0931	2.7950	2.1755	6.5018	2.6999	2.5780	3.1351	2.5033	3.0739	1.7933		4.7654	4.4152
H15	2.4741	5.4352	1.0931	4.2081	2.1755	2.7950	2.6999	6.5018	3.0739	2.5033	3.1351	2.5780	4.4152	4.7654		1.7933
H16	2.4741	5.4352	1.0931	4.2081	2.1755	2.7950	2.6999	6.5018	2.5033	3.0739	2.5780	3.1351	4.7654	4.4152	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.185	S1	C3	H15	108.194
S1	C3	H16	108.194	S2	C4	C6	108.185
S2	C4	H13	108.194	S2	C4	H14	108.194
C3	S1	H7	96.606	C3	C5	C6	110.813
C3	C5	H9	109.376	C3	C5	H10	109.376
C4	S2	H8	96.606	C4	C6	C5	110.813
C4	C6	H11	109.376	C4	C6	H12	109.376
C5	C3	H15	110.970	C5	C3	H16	110.970
C5	C6	H11	109.678	C5	C6	H12	109.678
C6	C4	H13	110.970	C6	C4	H14	110.970
C6	C5	H9	109.678	C6	C5	H10	109.678
H9	C5	H10	107.866	H11	C6	H12	107.866
H13	C4	H14	110.219	H15	C3	H16	110.219

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

using model chemistry: B3PW91/3-21G

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	0.005
2	S	0.005
3	C	-0.656
4	C	-0.656
5	C	-0.419
6	C	-0.419
7	H	0.088
8	H	0.088
9	H	0.237
10	H	0.237
11	H	0.237
12	H	0.237
13	H	0.255
14	H	0.255
15	H	0.255
16	H	0.255

<r²>	547.011
(<r²>)^1/2	23.388

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

using model chemistry: B3PW91/3-21G

States and conformations

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