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	hartrees
Energy at 0K	-954.822294
Energy at 298.15K	-954.832893
Nuclear repulsion energy	333.132755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3069	2948	0.00
2	A_g	3038	2917	0.00
3	A_g	2685	2579	0.00
4	A_g	1523	1462	0.00
5	A_g	1519	1459	0.00
6	A_g	1421	1364	0.00
7	A_g	1300	1249	0.00
8	A_g	1113	1069	0.00
9	A_g	1057	1015	0.00
10	A_g	863	829	0.00
11	A_g	755	725	0.00
12	A_g	335	321	0.00
13	A_g	206	198	0.00
14	A_u	3126	3002	53.21
15	A_u	3086	2964	15.05
16	A_u	1337	1284	1.27
17	A_u	1124	1079	3.52
18	A_u	908	872	2.41
19	A_u	754	724	4.33
20	A_u	191	183	36.18
21	A_u	100	96	11.56
22	A_u	53	51	6.07
23	B_g	3122	2998	0.00
24	B_g	3068	2946	0.00
25	B_g	1354	1300	0.00
26	B_g	1273	1222	0.00
27	B_g	1058	1016	0.00
28	B_g	792	760	0.00
29	B_g	187	180	0.00
30	B_g	135	130	0.00
31	B_u	3072	2950	68.70
32	B_u	3044	2924	16.44
33	B_u	2685	2579	54.92
34	B_u	1540	1479	2.75
35	B_u	1515	1455	3.93
36	B_u	1372	1317	46.83
37	B_u	1255	1205	41.39
38	B_u	1055	1013	1.45
39	B_u	894	859	3.73
40	B_u	721	693	5.87
41	B_u	387	372	6.08
42	B_u	102	98	3.82

Atom	x (Å)	y (Å)	z (Å)
S1	1.339	3.187	0.000
S2	-1.339	-3.187	0.000
C3	1.419	1.340	0.000
C4	-1.419	-1.340	0.000
C5	0.000	0.768	0.000
C6	0.000	-0.768	0.000
H7	2.672	3.406	0.000
H8	-2.672	-3.406	0.000
H9	-0.541	1.138	0.881
H10	-0.541	1.138	-0.881
H11	0.541	-1.138	0.881
H12	0.541	-1.138	-0.881
H13	-1.965	-1.006	-0.888
H14	-1.965	-1.006	0.888
H15	1.965	1.006	-0.888
H16	1.965	1.006	0.888

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9137	1.8482	5.3015	2.7647	4.1757	1.3506	7.7172	2.9171	2.9171	4.4853	4.4853	5.4112	5.4112	2.4368	2.4368
S2	6.9137		5.3015	1.8482	4.1757	2.7647	7.7172	1.3506	4.4853	4.4853	2.9171	2.9171	2.4368	2.4368	5.4112	5.4112
C3	1.8482	5.3015		3.9045	1.5304	2.5418	2.4157	6.2663	2.1588	2.1588	2.7731	2.7731	4.2124	4.2124	1.0945	1.0945
C4	5.3015	1.8482	3.9045		2.5418	1.5304	6.2663	2.4157	2.7731	2.7731	2.1588	2.1588	1.0945	1.0945	4.2124	4.2124
C5	2.7647	4.1757	1.5304	2.5418		1.5365	3.7546	4.9561	1.0980	1.0980	2.1686	2.1686	2.7920	2.7920	2.1691	2.1691
C6	4.1757	2.7647	2.5418	1.5304	1.5365		4.9561	3.7546	2.1686	2.1686	1.0980	1.0980	2.1691	2.1691	2.7920	2.7920
H7	1.3506	7.7172	2.4157	6.2663	3.7546	4.9561		8.6579	4.0303	4.0303	5.0956	5.0956	6.4614	6.4614	2.6553	2.6553
H8	7.7172	1.3506	6.2663	2.4157	4.9561	3.7546	8.6579		5.0956	5.0956	4.0303	4.0303	2.6553	2.6553	6.4614	6.4614
H9	2.9171	4.4853	2.1588	2.7731	1.0980	2.1686	4.0303	5.0956		1.7620	2.5203	3.0751	3.1227	2.5733	3.0702	2.5094
H10	2.9171	4.4853	2.1588	2.7731	1.0980	2.1686	4.0303	5.0956	1.7620		3.0751	2.5203	2.5733	3.1227	2.5094	3.0702
H11	4.4853	2.9171	2.7731	2.1588	2.1686	1.0980	5.0956	4.0303	2.5203	3.0751		1.7620	3.0702	2.5094	3.1227	2.5733
H12	4.4853	2.9171	2.7731	2.1588	2.1686	1.0980	5.0956	4.0303	3.0751	2.5203	1.7620		2.5094	3.0702	2.5733	3.1227
H13	5.4112	2.4368	4.2124	1.0945	2.7920	2.1691	6.4614	2.6553	3.1227	2.5733	3.0702	2.5094		1.7759	4.4143	4.7581
H14	5.4112	2.4368	4.2124	1.0945	2.7920	2.1691	6.4614	2.6553	2.5733	3.1227	2.5094	3.0702	1.7759		4.7581	4.4143
H15	2.4368	5.4112	1.0945	4.2124	2.1691	2.7920	2.6553	6.4614	3.0702	2.5094	3.1227	2.5733	4.4143	4.7581		1.7759
H16	2.4368	5.4112	1.0945	4.2124	2.1691	2.7920	2.6553	6.4614	2.5094	3.0702	2.5733	3.1227	4.7581	4.4143	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.469	S1	C3	H15	109.101
S1	C3	H16	109.101	S2	C4	C6	109.469
S2	C4	H13	109.101	S2	C4	H14	109.101
C3	S1	H7	96.851	C3	C5	C6	111.955
C3	C5	H9	109.337	C3	C5	H10	109.337
C4	S2	H8	96.851	C4	C6	C5	111.955
C4	C6	H11	109.337	C4	C6	H12	109.337
C5	C3	H15	110.351	C5	C3	H16	110.351
C5	C6	H11	109.683	C5	C6	H12	109.683
C6	C4	H13	110.351	C6	C4	H14	110.351
C6	C5	H9	109.683	C6	C5	H10	109.683
H9	C5	H10	106.705	H11	C6	H12	106.705
H13	C4	H14	108.438	H15	C3	H16	108.438

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	S	-0.085	-0.365	-0.336
2	S	-0.085	-0.365	-0.348
3	C	-0.401	-0.069	-0.311
4	C	-0.401	-0.069	-0.233
5	C	-0.268	0.010	-0.033
6	C	-0.268	0.010	-0.039
7	H	0.091	0.205	0.214
8	H	0.091	0.205	0.213
9	H	0.156	0.052	0.094
10	H	0.156	0.052	0.094
11	H	0.156	0.052	0.091
12	H	0.156	0.052	0.091
13	H	0.175	0.058	0.114
14	H	0.175	0.058	0.114
15	H	0.175	0.058	0.138
16	H	0.175	0.058	0.138

	x	y	z
x	10.797	2.285	0.000
y	2.285	14.513	0.000
z	0.000	0.000	8.239

<r²>	539.574
(<r²>)^1/2	23.229

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

using model chemistry: B3LYP/6-31G*

States and conformations

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