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	hartrees
Energy at 0K	-951.842845
Energy at 298.15K	-951.853374
HF Energy	-951.842845
Nuclear repulsion energy	337.427926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2995	2938	0.00
2	A_g	2963	2907	0.00
3	A_g	2632	2582	0.00
4	A_g	1449	1422	0.00
5	A_g	1448	1420	0.00
6	A_g	1369	1343	0.00
7	A_g	1237	1214	0.00
8	A_g	1117	1096	0.00
9	A_g	1078	1058	0.00
10	A_g	838	822	0.00
11	A_g	782	767	0.00
12	A_g	332	326	0.00
13	A_g	201	197	0.00
14	A_u	3055	2997	29.89
15	A_u	3020	2963	8.21
16	A_u	1279	1255	1.80
17	A_u	1073	1053	5.84
18	A_u	872	856	3.57
19	A_u	739	725	7.01
20	A_u	196	192	44.08
21	A_u	100	98	11.34
22	A_u	54	53	7.51
23	B_g	3051	2993	0.00
24	B_g	3001	2944	0.00
25	B_g	1287	1262	0.00
26	B_g	1221	1198	0.00
27	B_g	1016	997	0.00
28	B_g	768	754	0.00
29	B_g	194	190	0.00
30	B_g	136	134	0.00
31	B_u	2996	2939	51.37
32	B_u	2973	2916	11.12
33	B_u	2632	2582	36.10
34	B_u	1467	1439	7.38
35	B_u	1444	1416	3.77
36	B_u	1311	1286	54.92
37	B_u	1189	1166	19.69
38	B_u	1073	1052	0.62
39	B_u	869	853	2.84
40	B_u	744	730	2.67
41	B_u	381	374	4.79
42	B_u	97	95	4.21

Atom	x (Å)	y (Å)	z (Å)
S1	1.475	3.054	0.000
S2	-1.475	-3.054	0.000
C3	1.475	1.236	0.000
C4	-1.475	-1.236	0.000
C5	0.044	0.755	0.000
C6	-0.044	-0.755	0.000
H7	2.824	3.219	0.000
H8	-2.824	-3.219	0.000
H9	-0.482	1.162	0.887
H10	-0.482	1.162	-0.887
H11	0.482	-1.162	0.887
H12	0.482	-1.162	-0.887
H13	-2.001	-0.858	-0.895
H14	-2.001	-0.858	0.895
H15	2.001	0.858	-0.895
H16	2.001	0.858	0.895

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.7822	1.8176	5.2058	2.7074	4.1004	1.3600	7.6044	2.8619	2.8619	4.4213	4.4213	5.3084	5.3084	2.4289	2.4289
S2	6.7822		5.2058	1.8176	4.1004	2.7074	7.6044	1.3600	4.4213	4.4213	2.8619	2.8619	2.4289	2.4289	5.3084	5.3084
C3	1.8176	5.2058		3.8482	1.5095	2.5041	2.3986	6.1910	2.1492	2.1492	2.7431	2.7431	4.1549	4.1549	1.1048	1.1048
C4	5.2058	1.8176	3.8482		2.5041	1.5095	6.1910	2.3986	2.7431	2.7431	2.1492	2.1492	1.1048	1.1048	4.1549	4.1549
C5	2.7074	4.1004	1.5095	2.5041		1.5131	3.7151	4.9010	1.1081	1.1081	2.1578	2.1578	2.7536	2.7536	2.1545	2.1545
C6	4.1004	2.7074	2.5041	1.5095	1.5131		4.9010	3.7151	2.1578	2.1578	1.1081	1.1081	2.1545	2.1545	2.7536	2.7536
H7	1.3600	7.6044	2.3986	6.1910	3.7151	4.9010		8.5647	3.9933	3.9933	5.0467	5.0467	6.3799	6.3799	2.6557	2.6557
H8	7.6044	1.3600	6.1910	2.3986	4.9010	3.7151	8.5647		5.0467	5.0467	3.9933	3.9933	2.6557	2.6557	6.3799	6.3799
H9	2.8619	4.4213	2.1492	2.7431	1.1081	2.1578	3.9933	5.0467		1.7732	2.5168	3.0787	3.0922	2.5276	3.0708	2.5015
H10	2.8619	4.4213	2.1492	2.7431	1.1081	2.1578	3.9933	5.0467	1.7732		3.0787	2.5168	2.5276	3.0922	2.5015	3.0708
H11	4.4213	2.8619	2.7431	2.1492	2.1578	1.1081	5.0467	3.9933	2.5168	3.0787		1.7732	3.0708	2.5015	3.0922	2.5276
H12	4.4213	2.8619	2.7431	2.1492	2.1578	1.1081	5.0467	3.9933	3.0787	2.5168	1.7732		2.5015	3.0708	2.5276	3.0922
H13	5.3084	2.4289	4.1549	1.1048	2.7536	2.1545	6.3799	2.6557	3.0922	2.5276	3.0708	2.5015		1.7891	4.3541	4.7074
H14	5.3084	2.4289	4.1549	1.1048	2.7536	2.1545	6.3799	2.6557	2.5276	3.0922	2.5015	3.0708	1.7891		4.7074	4.3541
H15	2.4289	5.3084	1.1048	4.1549	2.1545	2.7536	2.6557	6.3799	3.0708	2.5015	3.0922	2.5276	4.3541	4.7074		1.7891
H16	2.4289	5.3084	1.1048	4.1549	2.1545	2.7536	2.6557	6.3799	2.5015	3.0708	2.5276	3.0922	4.7074	4.3541	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.573	S1	C3	H15	110.027
S1	C3	H16	110.027	S2	C4	C6	108.573
S2	C4	H13	110.027	S2	C4	H14	110.027
C3	S1	H7	96.971	C3	C5	C6	111.878
C3	C5	H9	109.420	C3	C5	H10	109.420
C4	S2	H8	96.971	C4	C6	C5	111.878
C4	C6	H11	109.420	C4	C6	H12	109.420
C5	C3	H15	110.035	C5	C3	H16	110.035
C5	C6	H11	109.845	C5	C6	H12	109.845
C6	C4	H13	110.035	C6	C4	H14	110.035
C6	C5	H9	109.845	C6	C5	H10	109.845
H9	C5	H10	106.274	H11	C6	H12	106.274
H13	C4	H14	108.140	H15	C3	H16	108.140

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

using model chemistry: SVWN/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
1	S	-0.100
2	S	-0.100
3	C	-0.469
4	C	-0.469
5	C	-0.328
6	C	-0.328
7	H	0.119
8	H	0.119
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.204
14	H	0.204
15	H	0.204
16	H	0.204

	x	y	z
x	11.362	2.471	0.000
y	2.471	14.348	0.000
z	0.000	0.000	8.438

<r²>	522.031
(<r²>)^1/2	22.848

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

using model chemistry: SVWN/6-31G*

States and conformations

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