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	hartrees
Energy at 0K	-954.808256
Energy at 298.15K	-954.818634
Nuclear repulsion energy	331.100541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2978	2969	0.00
2	A_g	2942	2933	0.00
3	A_g	2589	2581	0.00
4	A_g	1460	1456	0.00
5	A_g	1454	1449	0.00
6	A_g	1350	1346	0.00
7	A_g	1234	1231	0.00
8	A_g	1062	1059	0.00
9	A_g	1002	999	0.00
10	A_g	823	820	0.00
11	A_g	703	701	0.00
12	A_g	322	321	0.00
13	A_g	197	196	0.00
14	A_u	3026	3017	45.21
15	A_u	2982	2974	17.39
16	A_u	1286	1282	0.92
17	A_u	1074	1071	3.14
18	A_u	872	870	1.66
19	A_u	730	728	3.84
20	A_u	176	175	23.18
21	A_u	97	97	6.98
22	A_u	50	50	4.40
23	B_g	3022	3013	0.00
24	B_g	2963	2954	0.00
25	B_g	1306	1302	0.00
26	B_g	1221	1217	0.00
27	B_g	1007	1004	0.00
28	B_g	765	762	0.00
29	B_g	173	173	0.00
30	B_g	126	125	0.00
31	B_u	2980	2971	65.71
32	B_u	2950	2941	18.20
33	B_u	2589	2581	16.22
34	B_u	1479	1475	4.36
35	B_u	1450	1446	2.43
36	B_u	1308	1304	25.80
37	B_u	1202	1198	34.35
38	B_u	1004	1001	1.60
39	B_u	849	846	1.31
40	B_u	676	674	6.01
41	B_u	370	369	5.21
42	B_u	98	98	2.94

Atom	x (Å)	y (Å)	z (Å)
S1	1.333	3.217	0.000
S2	-1.333	-3.217	0.000
C3	1.421	1.352	0.000
C4	-1.421	-1.352	0.000
C5	0.000	0.772	0.000
C6	0.000	-0.772	0.000
H7	2.671	3.437	0.000
H8	-2.671	-3.437	0.000
H9	-0.544	1.141	0.882
H10	-0.544	1.141	-0.882
H11	0.544	-1.141	0.882
H12	0.544	-1.141	-0.882
H13	-1.971	-1.030	-0.890
H14	-1.971	-1.030	0.890
H15	1.971	1.030	-0.890
H16	1.971	1.030	0.890

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9651	1.8674	5.3352	2.7848	4.2065	1.3558	7.7659	2.9346	2.9346	4.5160	4.5160	5.4543	5.4543	2.4465	2.4465
S2	6.9651		5.3352	1.8674	4.2065	2.7848	7.7659	1.3558	4.5160	4.5160	2.9346	2.9346	2.4465	2.4465	5.4543	5.4543
C3	1.8674	5.3352		3.9229	1.5348	2.5558	2.4308	6.2990	2.1639	2.1639	2.7859	2.7859	4.2395	4.2395	1.0951	1.0951
C4	5.3352	1.8674	3.9229		2.5558	1.5348	6.2990	2.4308	2.7859	2.7859	2.1639	2.1639	1.0951	1.0951	4.2395	4.2395
C5	2.7848	4.2065	1.5348	2.5558		1.5447	3.7728	4.9850	1.0995	1.0995	2.1757	2.1757	2.8154	2.8154	2.1784	2.1784
C6	4.2065	2.7848	2.5558	1.5348	1.5447		4.9850	3.7728	2.1757	2.1757	1.0995	1.0995	2.1784	2.1784	2.8154	2.8154
H7	1.3558	7.7659	2.4308	6.2990	3.7728	4.9850		8.7053	4.0476	4.0476	5.1242	5.1242	6.5034	6.5034	2.6601	2.6601
H8	7.7659	1.3558	6.2990	2.4308	4.9850	3.7728	8.7053		5.1242	5.1242	4.0476	4.0476	2.6601	2.6601	6.5034	6.5034
H9	2.9346	4.5160	2.1639	2.7859	1.0995	2.1757	4.0476	5.1242		1.7634	2.5277	3.0820	3.1448	2.5980	3.0787	2.5176
H10	2.9346	4.5160	2.1639	2.7859	1.0995	2.1757	4.0476	5.1242	1.7634		3.0820	2.5277	2.5980	3.1448	2.5176	3.0787
H11	4.5160	2.9346	2.7859	2.1639	2.1757	1.0995	5.1242	4.0476	2.5277	3.0820		1.7634	3.0787	2.5176	3.1448	2.5980
H12	4.5160	2.9346	2.7859	2.1639	2.1757	1.0995	5.1242	4.0476	3.0820	2.5277	1.7634		2.5176	3.0787	2.5980	3.1448
H13	5.4543	2.4465	4.2395	1.0951	2.8154	2.1784	6.5034	2.6601	3.1448	2.5980	3.0787	2.5176		1.7807	4.4482	4.7913
H14	5.4543	2.4465	4.2395	1.0951	2.8154	2.1784	6.5034	2.6601	2.5980	3.1448	2.5176	3.0787	1.7807		4.7913	4.4482
H15	2.4465	5.4543	1.0951	4.2395	2.1784	2.8154	2.6601	6.5034	3.0787	2.5176	3.1448	2.5980	4.4482	4.7913		1.7807
H16	2.4465	5.4543	1.0951	4.2395	2.1784	2.8154	2.6601	6.5034	2.5176	3.0787	2.5980	3.1448	4.7913	4.4482	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.489	S1	C3	H15	108.516
S1	C3	H16	108.516	S2	C4	C6	109.489
S2	C4	H13	108.516	S2	C4	H14	108.516
C3	S1	H7	96.615	C3	C5	C6	112.185
C3	C5	H9	109.348	C3	C5	H10	109.348
C4	S2	H8	96.615	C4	C6	C5	112.185
C4	C6	H11	109.348	C4	C6	H12	109.348
C5	C3	H15	110.740	C5	C3	H16	110.740
C5	C6	H11	109.586	C5	C6	H12	109.586
C6	C4	H13	110.740	C6	C4	H14	110.740
C6	C5	H9	109.586	C6	C5	H10	109.586
H9	C5	H10	106.629	H11	C6	H12	106.629
H13	C4	H14	108.780	H15	C3	H16	108.780

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

using model chemistry: BLYP/cc-pVTZ

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	-0.157
2	S	-0.157
3	C	-0.157
4	C	-0.157
5	C	-0.144
6	C	-0.144
7	H	0.076
8	H	0.076
9	H	0.090
10	H	0.090
11	H	0.090
12	H	0.090
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101

<r²>	547.175
(<r²>)^1/2	23.392

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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