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	hartrees
Energy at 0K	-950.009053
Energy at 298.15K	-950.019693
Nuclear repulsion energy	330.922699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	2976	0.00
2	A_g	3077	2938	0.00
3	A_g	2508	2394	0.00
4	A_g	1549	1478	0.00
5	A_g	1533	1464	0.00
6	A_g	1412	1348	0.00
7	A_g	1310	1251	0.00
8	A_g	1110	1060	0.00
9	A_g	1060	1012	0.00
10	A_g	844	805	0.00
11	A_g	736	703	0.00
12	A_g	337	322	0.00
13	A_g	208	198	0.00
14	A_u	3189	3044	24.51
15	A_u	3138	2996	9.53
16	A_u	1371	1309	1.53
17	A_u	1154	1101	1.75
18	A_u	906	864	2.51
19	A_u	767	733	9.80
20	A_u	183	175	59.88
21	A_u	109	104	14.78
22	A_u	53	50	6.45
23	B_g	3185	3040	0.00
24	B_g	3115	2974	0.00
25	B_g	1383	1321	0.00
26	B_g	1297	1238	0.00
27	B_g	1059	1011	0.00
28	B_g	798	762	0.00
29	B_g	180	172	0.00
30	B_g	138	131	0.00
31	B_u	3119	2977	33.94
32	B_u	3086	2946	10.14
33	B_u	2508	2394	70.49
34	B_u	1560	1489	13.46
35	B_u	1531	1461	7.94
36	B_u	1380	1318	53.97
37	B_u	1277	1219	27.89
38	B_u	1058	1010	4.64
39	B_u	873	834	8.12
40	B_u	700	668	7.52
41	B_u	391	374	11.90
42	B_u	102	97	5.21

Atom	x (Å)	y (Å)	z (Å)
S1	1.343	3.207	0.000
S2	-1.343	-3.207	0.000
C3	1.429	1.310	0.000
C4	-1.429	-1.310	0.000
C5	0.000	0.770	0.000
C6	0.000	-0.770	0.000
H7	2.696	3.428	0.000
H8	-2.696	-3.428	0.000
H9	-0.529	1.139	0.886
H10	-0.529	1.139	-0.886
H11	0.529	-1.139	0.886
H12	0.529	-1.139	-0.886
H13	-1.966	-0.992	-0.895
H14	-1.966	-0.992	0.895
H15	1.966	0.992	-0.895
H16	1.966	0.992	0.895

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9527	1.8980	5.2994	2.7823	4.1969	1.3712	7.7675	2.9262	2.9262	4.5093	4.5093	5.4196	5.4196	2.4688	2.4688
S2	6.9527		5.2994	1.8980	4.1969	2.7823	7.7675	1.3712	4.5093	4.5093	2.9262	2.9262	2.4688	2.4688	5.4196	5.4196
C3	1.8980	5.2994		3.8771	1.5274	2.5235	2.4682	6.2824	2.1556	2.1556	2.7561	2.7561	4.1979	4.1979	1.0917	1.0917
C4	5.2994	1.8980	3.8771		2.5235	1.5274	6.2824	2.4682	2.7561	2.7561	2.1556	2.1556	1.0917	1.0917	4.1979	4.1979
C5	2.7823	4.1969	1.5274	2.5235		1.5395	3.7864	4.9892	1.0963	1.0963	2.1702	2.1702	2.7871	2.7871	2.1713	2.1713
C6	4.1969	2.7823	2.5235	1.5274	1.5395		4.9892	3.7864	2.1702	2.1702	1.0963	1.0963	2.1713	2.1713	2.7871	2.7871
H7	1.3712	7.7675	2.4682	6.2824	3.7864	4.9892		8.7229	4.0529	4.0529	5.1327	5.1327	6.4861	6.4861	2.6968	2.6968
H8	7.7675	1.3712	6.2824	2.4682	4.9892	3.7864	8.7229		5.1327	5.1327	4.0529	4.0529	2.6968	2.6968	6.4861	6.4861
H9	2.9262	4.5093	2.1556	2.7561	1.0963	2.1702	4.0529	5.1327		1.7725	2.5122	3.0745	3.1271	2.5700	3.0690	2.4990
H10	2.9262	4.5093	2.1556	2.7561	1.0963	2.1702	4.0529	5.1327	1.7725		3.0745	2.5122	2.5700	3.1271	2.4990	3.0690
H11	4.5093	2.9262	2.7561	2.1556	2.1702	1.0963	5.1327	4.0529	2.5122	3.0745		1.7725	3.0690	2.4990	3.1271	2.5700
H12	4.5093	2.9262	2.7561	2.1556	2.1702	1.0963	5.1327	4.0529	3.0745	2.5122	1.7725		2.4990	3.0690	2.5700	3.1271
H13	5.4196	2.4688	4.1979	1.0917	2.7871	2.1713	6.4861	2.6968	3.1271	2.5700	3.0690	2.4990		1.7906	4.4033	4.7535
H14	5.4196	2.4688	4.1979	1.0917	2.7871	2.1713	6.4861	2.6968	2.5700	3.1271	2.4990	3.0690	1.7906		4.7535	4.4033
H15	2.4688	5.4196	1.0917	4.1979	2.1713	2.7871	2.6968	6.4861	3.0690	2.4990	3.1271	2.5700	4.4033	4.7535		1.7906
H16	2.4688	5.4196	1.0917	4.1979	2.1713	2.7871	2.6968	6.4861	2.4990	3.0690	2.5700	3.1271	4.7535	4.4033	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.144	S1	C3	H15	108.298
S1	C3	H16	108.298	S2	C4	C6	108.144
S2	C4	H13	108.298	S2	C4	H14	108.298
C3	S1	H7	96.724	C3	C5	C6	110.732
C3	C5	H9	109.387	C3	C5	H10	109.387
C4	S2	H8	96.724	C4	C6	C5	110.732
C4	C6	H11	109.387	C4	C6	H12	109.387
C5	C3	H15	110.904	C5	C3	H16	110.904
C5	C6	H11	109.699	C5	C6	H12	109.699
C6	C4	H13	110.904	C6	C4	H14	110.904
C6	C5	H9	109.699	C6	C5	H10	109.699
H9	C5	H10	107.885	H11	C6	H12	107.885
H13	C4	H14	110.194	H15	C3	H16	110.194

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

using model chemistry: mPW1PW91/3-21G

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
1	S	0.008
2	S	0.008
3	C	-0.670
4	C	-0.670
5	C	-0.427
6	C	-0.427
7	H	0.090
8	H	0.090
9	H	0.241
10	H	0.241
11	H	0.241
12	H	0.241
13	H	0.259
14	H	0.259
15	H	0.259
16	H	0.259

<r²>	544.258
(<r²>)^1/2	23.329

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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