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	hartrees
Energy at 0K	-954.434563
Energy at 298.15K	-954.424557
HF Energy	-954.851022
Nuclear repulsion energy	333.884134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3055	2948	0.00
2	A_g	3022	2916	0.00
3	A_g	2683	2589	0.00
4	A_g	1491	1439	0.00
5	A_g	1487	1435	0.00
6	A_g	1396	1347	0.00
7	A_g	1273	1228	0.00
8	A_g	1104	1065	0.00
9	A_g	1053	1016	0.00
10	A_g	855	826	0.00
11	A_g	755	729	0.00
12	A_g	333	321	0.00
13	A_g	204	197	0.00
14	A_u	3113	3004	39.76
15	A_u	3072	2964	13.84
16	A_u	1318	1272	1.04
17	A_u	1100	1062	2.72
18	A_u	893	862	1.66
19	A_u	744	718	3.69
20	A_u	190	183	29.24
21	A_u	100	97	9.92
22	A_u	52	50	5.62
23	B_g	3109	3000	0.00
24	B_g	3052	2945	0.00
25	B_g	1335	1288	0.00
26	B_g	1255	1211	0.00
27	B_g	1037	1001	0.00
28	B_g	780	753	0.00
29	B_g	186	179	0.00
30	B_g	132	127	0.00
31	B_u	3057	2950	57.70
32	B_u	3029	2923	15.06
33	B_u	2683	2589	13.17
34	B_u	1511	1458	2.58
35	B_u	1483	1431	2.95
36	B_u	1347	1300	30.91
37	B_u	1232	1188	41.56
38	B_u	1047	1011	0.56
39	B_u	888	856	2.25
40	B_u	721	695	5.65
41	B_u	385	372	4.97
42	B_u	100	97	3.32

Atom	x (Å)	y (Å)	z (Å)
S1	1.334	3.180	0.000
S2	-1.334	-3.180	0.000
C3	1.418	1.340	0.000
C4	-1.418	-1.340	0.000
C5	0.000	0.767	0.000
C6	0.000	-0.767	0.000
H7	2.661	3.405	0.000
H8	-2.661	-3.405	0.000
H9	-0.542	1.137	0.879
H10	-0.542	1.137	-0.879
H11	0.542	-1.137	0.879
H12	0.542	-1.137	-0.879
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		6.8959	1.8412	5.2916	2.7563	4.1662	1.3460	7.7012	2.9089	2.9089	4.4761	4.4761	5.4054	5.4054	2.4271	2.4271
S2	6.8959		5.2916	1.8412	4.1662	2.7563	7.7012	1.3460	4.4761	4.4761	2.9089	2.9089	2.4271	2.4271	5.4054	5.4054
C3	1.8412	5.2916		3.9022	1.5292	2.5402	2.4097	6.2570	2.1575	2.1575	2.7711	2.7711	4.2132	4.2132	1.0932	1.0932
C4	5.2916	1.8412	3.9022		2.5402	1.5292	6.2570	2.4097	2.7711	2.7711	2.1575	2.1575	1.0932	1.0932	4.2132	4.2132
C5	2.7563	4.1662	1.5292	2.5402		1.5347	3.7463	4.9483	1.0971	1.0971	2.1667	2.1667	2.7939	2.7939	2.1690	2.1690
C6	4.1662	2.7563	2.5402	1.5292	1.5347		4.9483	3.7463	2.1667	2.1667	1.0971	1.0971	2.1690	2.1690	2.7939	2.7939
H7	1.3460	7.7012	2.4097	6.2570	3.7463	4.9483		8.6421	4.0213	4.0213	5.0885	5.0885	6.4552	6.4552	2.6469	2.6469
H8	7.7012	1.3460	6.2570	2.4097	4.9483	3.7463	8.6421		5.0885	5.0885	4.0213	4.0213	2.6469	2.6469	6.4552	6.4552
H9	2.9089	4.4761	2.1575	2.7711	1.0971	2.1667	4.0213	5.0885		1.7585	2.5197	3.0726	3.1236	2.5759	3.0689	2.5093
H10	2.9089	4.4761	2.1575	2.7711	1.0971	2.1667	4.0213	5.0885	1.7585		3.0726	2.5197	2.5759	3.1236	2.5093	3.0689
H11	4.4761	2.9089	2.7711	2.1575	2.1667	1.0971	5.0885	4.0213	2.5197	3.0726		1.7585	3.0689	2.5093	3.1236	2.5759
H12	4.4761	2.9089	2.7711	2.1575	2.1667	1.0971	5.0885	4.0213	3.0726	2.5197	1.7585		2.5093	3.0689	2.5759	3.1236
H13	5.4054	2.4271	4.2132	1.0932	2.7939	2.1690	6.4552	2.6469	3.1236	2.5759	3.0689	2.5093		1.7750	4.4175	4.7608
H14	5.4054	2.4271	4.2132	1.0932	2.7939	2.1690	6.4552	2.6469	2.5759	3.1236	2.5093	3.0689	1.7750		4.7608	4.4175
H15	2.4271	5.4054	1.0932	4.2132	2.1690	2.7939	2.6469	6.4552	3.0689	2.5093	3.1236	2.5759	4.4175	4.7608		1.7750
H16	2.4271	5.4054	1.0932	4.2132	2.1690	2.7939	2.6469	6.4552	2.5093	3.0689	2.5759	3.1236	4.7608	4.4175	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.453	S1	C3	H15	109.140
S1	C3	H16	109.140	S2	C4	C6	109.453
S2	C4	H13	109.140	S2	C4	H14	109.140
C3	S1	H7	97.042	C3	C5	C6	111.827
C3	C5	H9	109.364	C3	C5	H10	109.364
C4	S2	H8	97.042	C4	C6	C5	111.827
C4	C6	H11	109.364	C4	C6	H12	109.364
C5	C3	H15	110.291	C5	C3	H16	110.291
C5	C6	H11	109.710	C5	C6	H12	109.710
C6	C4	H13	110.291	C6	C4	H14	110.291
C6	C5	H9	109.710	C6	C5	H10	109.710
H9	C5	H10	106.730	H11	C6	H12	106.730
H13	C4	H14	108.498	H15	C3	H16	108.498

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

using model chemistry: G4

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	-0.272
2	S	-0.272
3	C	-0.196
4	C	-0.196
5	C	-0.185
6	C	-0.185
7	H	0.153
8	H	0.153
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.131

<r²>	537.356
(<r²>)^1/2	23.181

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

using model chemistry: G4

States and conformations

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