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	hartrees
Energy at 0K	-954.846096
Energy at 298.15K	-954.856628
Nuclear repulsion energy	332.988318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3061	2951	0.00
2	A_g	3028	2920	0.00
3	A_g	2688	2592	0.00
4	A_g	1500	1446	0.00
5	A_g	1496	1442	0.00
6	A_g	1404	1354	0.00
7	A_g	1287	1241	0.00
8	A_g	1105	1066	0.00
9	A_g	1051	1013	0.00
10	A_g	858	828	0.00
11	A_g	750	723	0.00
12	A_g	334	322	0.00
13	A_g	206	198	0.00
14	A_u	3119	3007	38.27
15	A_u	3078	2968	17.82
16	A_u	1323	1275	1.30
17	A_u	1111	1072	4.52
18	A_u	900	868	2.27
19	A_u	749	722	3.66
20	A_u	170	164	30.57
21	A_u	96	93	11.49
22	A_u	53	51	6.79
23	B_g	3115	3004	0.00
24	B_g	3060	2950	0.00
25	B_g	1339	1291	0.00
26	B_g	1258	1213	0.00
27	B_g	1047	1010	0.00
28	B_g	786	758	0.00
29	B_g	170	163	0.00
30	B_g	132	128	0.00
31	B_u	3063	2953	65.67
32	B_u	3035	2926	20.63
33	B_u	2688	2592	30.20
34	B_u	1516	1461	5.11
35	B_u	1492	1439	3.51
36	B_u	1357	1308	48.44
37	B_u	1243	1198	37.55
38	B_u	1049	1011	0.90
39	B_u	889	857	4.17
40	B_u	716	690	4.83
41	B_u	388	374	6.21
42	B_u	101	98	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.339	3.191	0.000
S2	-1.339	-3.191	0.000
C3	1.418	1.343	0.000
C4	-1.418	-1.343	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	2.669	3.410	0.000
H8	-2.669	-3.410	0.000
H9	-0.541	1.137	0.881
H10	-0.541	1.137	-0.881
H11	0.541	-1.137	0.881
H12	0.541	-1.137	-0.881
H13	-1.964	-1.010	-0.888
H14	-1.964	-1.010	0.888
H15	1.964	1.010	-0.888
H16	1.964	1.010	0.888

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9204	1.8497	5.3059	2.7676	4.1794	1.3482	7.7224	2.9202	2.9202	4.4881	4.4881	5.4169	5.4169	2.4358	2.4358
S2	6.9204		5.3059	1.8497	4.1794	2.7676	7.7224	1.3482	4.4881	4.4881	2.9202	2.9202	2.4358	2.4358	5.4169	5.4169
C3	1.8497	5.3059		3.9060	1.5302	2.5433	2.4164	6.2687	2.1583	2.1583	2.7740	2.7740	4.2145	4.2145	1.0939	1.0939
C4	5.3059	1.8497	3.9060		2.5433	1.5302	6.2687	2.4164	2.7740	2.7740	2.1583	2.1583	1.0939	1.0939	4.2145	4.2145
C5	2.7676	4.1794	1.5302	2.5433		1.5370	3.7554	4.9584	1.0977	1.0977	2.1682	2.1682	2.7943	2.7943	2.1686	2.1686
C6	4.1794	2.7676	2.5433	1.5302	1.5370		4.9584	3.7554	2.1682	2.1682	1.0977	1.0977	2.1686	2.1686	2.7943	2.7943
H7	1.3482	7.7224	2.4164	6.2687	3.7554	4.9584		8.6611	4.0310	4.0310	5.0974	5.0974	6.4645	6.4645	2.6545	2.6545
H8	7.7224	1.3482	6.2687	2.4164	4.9584	3.7554	8.6611		5.0974	5.0974	4.0310	4.0310	2.6545	2.6545	6.4645	6.4645
H9	2.9202	4.4881	2.1583	2.7740	1.0977	2.1682	4.0310	5.0974		1.7619	2.5190	3.0740	3.1249	2.5758	3.0692	2.5080
H10	2.9202	4.4881	2.1583	2.7740	1.0977	2.1682	4.0310	5.0974	1.7619		3.0740	2.5190	2.5758	3.1249	2.5080	3.0692
H11	4.4881	2.9202	2.7740	2.1583	2.1682	1.0977	5.0974	4.0310	2.5190	3.0740		1.7619	3.0692	2.5080	3.1249	2.5758
H12	4.4881	2.9202	2.7740	2.1583	2.1682	1.0977	5.0974	4.0310	3.0740	2.5190	1.7619		2.5080	3.0692	2.5758	3.1249
H13	5.4169	2.4358	4.2145	1.0939	2.7943	2.1686	6.4645	2.6545	3.1249	2.5758	3.0692	2.5080		1.7765	4.4163	4.7602
H14	5.4169	2.4358	4.2145	1.0939	2.7943	2.1686	6.4645	2.6545	2.5758	3.1249	2.5080	3.0692	1.7765		4.7602	4.4163
H15	2.4358	5.4169	1.0939	4.2145	2.1686	2.7943	2.6545	6.4645	3.0692	2.5080	3.1249	2.5758	4.4163	4.7602		1.7765
H16	2.4358	5.4169	1.0939	4.2145	2.1686	2.7943	2.6545	6.4645	2.5080	3.0692	2.5758	3.1249	4.7602	4.4163	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.577	S1	C3	H15	108.962
S1	C3	H16	108.962	S2	C4	C6	109.577
S2	C4	H13	108.962	S2	C4	H14	108.962
C3	S1	H7	96.911	C3	C5	C6	112.033
C3	C5	H9	109.326	C3	C5	H10	109.326
C4	S2	H8	96.911	C4	C6	C5	112.033
C4	C6	H11	109.326	C4	C6	H12	109.326
C5	C3	H15	110.363	C5	C3	H16	110.363
C5	C6	H11	109.632	C5	C6	H12	109.632
C6	C4	H13	110.363	C6	C4	H14	110.363
C6	C5	H9	109.632	C6	C5	H10	109.632
H9	C5	H10	106.747	H11	C6	H12	106.747
H13	C4	H14	108.580	H15	C3	H16	108.580

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	S	-0.084	-0.347
2	S	-0.084	-0.360
3	C	-0.507	-0.268
4	C	-0.507	-0.184
5	C	-0.139	-0.020
6	C	-0.139	-0.028
7	H	0.060	0.213
8	H	0.060	0.212
9	H	0.156	0.085
10	H	0.156	0.085
11	H	0.156	0.083
12	H	0.156	0.083
13	H	0.179	0.098
14	H	0.179	0.098
15	H	0.179	0.124
16	H	0.179	0.124

	x	y	z
x	12.032	2.182	0.000
y	2.182	16.414	0.000
z	0.000	0.000	10.772

<r²>	541.134
(<r²>)^1/2	23.262

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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