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	hartrees
Energy at 0K	-950.042523
Energy at 298.15K	-950.052993
Nuclear repulsion energy	328.681392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	2989	0.00
2	A_g	3055	2948	0.00
3	A_g	2466	2380	0.00
4	A_g	1550	1496	0.00
5	A_g	1536	1482	0.00
6	A_g	1406	1356	0.00
7	A_g	1300	1254	0.00
8	A_g	1088	1050	0.00
9	A_g	1029	993	0.00
10	A_g	829	800	0.00
11	A_g	707	682	0.00
12	A_g	332	320	0.00
13	A_g	203	196	0.00
14	A_u	3164	3053	31.69
15	A_u	3109	3000	12.71
16	A_u	1364	1316	1.40
17	A_u	1143	1103	1.48
18	A_u	900	868	2.25
19	A_u	765	738	7.94
20	A_u	163	157	40.63
21	A_u	101	98	24.11
22	A_u	51	49	6.78
23	B_g	3160	3049	0.00
24	B_g	3087	2978	0.00
25	B_g	1378	1330	0.00
26	B_g	1290	1245	0.00
27	B_g	1049	1012	0.00
28	B_g	795	767	0.00
29	B_g	158	153	0.00
30	B_g	131	126	0.00
31	B_u	3099	2990	37.99
32	B_u	3064	2956	12.06
33	B_u	2466	2380	81.43
34	B_u	1565	1510	9.27
35	B_u	1533	1479	6.34
36	B_u	1374	1326	48.30
37	B_u	1269	1225	37.46
38	B_u	1032	995	5.47
39	B_u	857	827	7.22
40	B_u	675	652	9.02
41	B_u	383	370	12.28
42	B_u	100	97	4.84

Atom	x (Å)	y (Å)	z (Å)
S1	1.343	3.239	0.000
S2	-1.343	-3.239	0.000
C3	1.433	1.323	0.000
C4	-1.433	-1.323	0.000
C5	0.000	0.774	0.000
C6	0.000	-0.774	0.000
H7	2.702	3.458	0.000
H8	-2.702	-3.458	0.000
H9	-0.530	1.142	0.886
H10	-0.530	1.142	-0.886
H11	0.530	-1.142	0.886
H12	0.530	-1.142	-0.886
H13	-1.973	-1.010	-0.896
H14	-1.973	-1.010	0.896
H15	1.973	1.010	-0.896
H16	1.973	1.010	0.896

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0129	1.9184	5.3400	2.8070	4.2320	1.3757	7.8237	2.9481	2.9481	4.5434	4.5434	5.4637	5.4637	2.4833	2.4833
S2	7.0129		5.3400	1.9184	4.2320	2.8070	7.8237	1.3757	4.5434	4.5434	2.9481	2.9481	2.4833	2.4833	5.4637	5.4637
C3	1.9184	5.3400		3.9000	1.5343	2.5397	2.4838	6.3204	2.1614	2.1614	2.7707	2.7707	4.2240	4.2240	1.0915	1.0915
C4	5.3400	1.9184	3.9000		2.5397	1.5343	6.3204	2.4838	2.7707	2.7707	2.1614	2.1614	1.0915	1.0915	4.2240	4.2240
C5	2.8070	4.2320	1.5343	2.5397		1.5485	3.8080	5.0210	1.0964	1.0964	2.1772	2.1772	2.8067	2.8067	2.1795	2.1795
C6	4.2320	2.8070	2.5397	1.5343	1.5485		5.0210	3.8080	2.1772	2.1772	1.0964	1.0964	2.1795	2.1795	2.8067	2.8067
H7	1.3757	7.8237	2.4838	6.3204	3.8080	5.0210		8.7764	4.0733	4.0733	5.1637	5.1637	6.5280	6.5280	2.7067	2.7067
H8	7.8237	1.3757	6.3204	2.4838	5.0210	3.8080	8.7764		5.1637	5.1637	4.0733	4.0733	2.7067	2.7067	6.5280	6.5280
H9	2.9481	4.5434	2.1614	2.7707	1.0964	2.1772	4.0733	5.1637		1.7727	2.5187	3.0800	3.1447	2.5912	3.0754	2.5066
H10	2.9481	4.5434	2.1614	2.7707	1.0964	2.1772	4.0733	5.1637	1.7727		3.0800	2.5187	2.5912	3.1447	2.5066	3.0754
H11	4.5434	2.9481	2.7707	2.1614	2.1772	1.0964	5.1637	4.0733	2.5187	3.0800		1.7727	3.0754	2.5066	3.1447	2.5912
H12	4.5434	2.9481	2.7707	2.1614	2.1772	1.0964	5.1637	4.0733	3.0800	2.5187	1.7727		2.5066	3.0754	2.5912	3.1447
H13	5.4637	2.4833	4.2240	1.0915	2.8067	2.1795	6.5280	2.7067	3.1447	2.5912	3.0754	2.5066		1.7911	4.4328	4.7810
H14	5.4637	2.4833	4.2240	1.0915	2.8067	2.1795	6.5280	2.7067	2.5912	3.1447	2.5066	3.0754	1.7911		4.7810	4.4328
H15	2.4833	5.4637	1.0915	4.2240	2.1795	2.8067	2.7067	6.5280	3.0754	2.5066	3.1447	2.5912	4.4328	4.7810		1.7911
H16	2.4833	5.4637	1.0915	4.2240	2.1795	2.8067	2.7067	6.5280	2.5066	3.0754	2.5912	3.1447	4.7810	4.4328	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.267	S1	C3	H15	108.015
S1	C3	H16	108.015	S2	C4	C6	108.267
S2	C4	H13	108.015	S2	C4	H14	108.015
C3	S1	H7	96.492	C3	C5	C6	110.940
C3	C5	H9	109.363	C3	C5	H10	109.363
C4	S2	H8	96.492	C4	C6	C5	110.940
C4	C6	H11	109.363	C4	C6	H12	109.363
C5	C3	H15	111.081	C5	C3	H16	111.081
C5	C6	H11	109.617	C5	C6	H12	109.617
C6	C4	H13	111.081	C6	C4	H14	111.081
C6	C5	H9	109.617	C6	C5	H10	109.617
H9	C5	H10	107.882	H11	C6	H12	107.882
H13	C4	H14	110.258	H15	C3	H16	110.258

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

using model chemistry: B3LYP/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	ESP
1	S	0.006	-0.368
2	S	0.006	-0.375
3	C	-0.594	-0.286
4	C	-0.594	-0.237
5	C	-0.371	-0.092
6	C	-0.371	-0.114
7	H	0.072	0.224
8	H	0.072	0.224
9	H	0.212	0.113
10	H	0.212	0.113
11	H	0.212	0.116
12	H	0.212	0.116
13	H	0.231	0.134
14	H	0.231	0.134
15	H	0.231	0.149
16	H	0.231	0.149

	x	y	z
x	10.605	2.539	0.000
y	2.539	14.546	0.000
z	0.000	0.000	6.901

<r²>	552.558
(<r²>)^1/2	23.507

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

using model chemistry: B3LYP/3-21G

States and conformations

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