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	hartrees
Energy at 0K	-954.742287
Energy at 298.15K	-954.752711
Nuclear repulsion energy	328.778789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2968	0.00
2	A_g	3042	2924	0.00
3	A_g	2494	2397	0.00
4	A_g	1520	1461	0.00
5	A_g	1504	1445	0.00
6	A_g	1404	1350	0.00
7	A_g	1306	1255	0.00
8	A_g	1113	1070	0.00
9	A_g	1067	1025	0.00
10	A_g	833	800	0.00
11	A_g	715	687	0.00
12	A_g	329	316	0.00
13	A_g	202	194	0.00
14	A_u	3163	3041	82.40
15	A_u	3108	2988	29.30
16	A_u	1327	1276	1.51
17	A_u	1118	1075	1.69
18	A_u	908	873	2.47
19	A_u	771	741	12.91
20	A_u	166	160	47.49
21	A_u	89	86	13.67
22	A_u	50	48	7.12
23	B_g	3159	3037	0.00
24	B_g	3085	2965	0.00
25	B_g	1338	1286	0.00
26	B_g	1270	1221	0.00
27	B_g	1054	1014	0.00
28	B_g	802	771	0.00
29	B_g	162	155	0.00
30	B_g	126	121	0.00
31	B_u	3089	2969	74.06
32	B_u	3049	2931	30.43
33	B_u	2494	2397	83.46
34	B_u	1533	1474	10.99
35	B_u	1501	1443	4.47
36	B_u	1367	1314	50.76
37	B_u	1272	1223	22.38
38	B_u	1064	1023	2.65
39	B_u	861	828	5.12
40	B_u	680	654	8.43
41	B_u	380	366	11.01
42	B_u	99	95	4.19

Atom	x (Å)	y (Å)	z (Å)
S1	1.335	3.243	0.000
S2	-1.335	-3.243	0.000
C3	1.428	1.341	0.000
C4	-1.428	-1.341	0.000
C5	0.000	0.774	0.000
C6	0.000	-0.774	0.000
H7	2.690	3.479	0.000
H8	-2.690	-3.479	0.000
H9	-0.539	1.144	0.884
H10	-0.539	1.144	-0.884
H11	0.539	-1.144	0.884
H12	0.539	-1.144	-0.884
H13	-1.976	-1.024	-0.893
H14	-1.976	-1.024	0.893
H15	1.976	1.024	-0.893
H16	1.976	1.024	0.893

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0135	1.9042	5.3518	2.8067	4.2326	1.3749	7.8344	2.9497	2.9497	4.5447	4.5447	5.4742	5.4742	2.4756	2.4756
S2	7.0135		5.3518	1.9042	4.2326	2.8067	7.8344	1.3749	4.5447	4.5447	2.9497	2.9497	2.4756	2.4756	5.4742	5.4742
C3	1.9042	5.3518		3.9176	1.5364	2.5516	2.4826	6.3391	2.1658	2.1658	2.7827	2.7827	4.2399	4.2399	1.0944	1.0944
C4	5.3518	1.9042	3.9176		2.5516	1.5364	6.3391	2.4826	2.7827	2.7827	2.1658	2.1658	1.0944	1.0944	4.2399	4.2399
C5	2.8067	4.2326	1.5364	2.5516		1.5478	3.8146	5.0319	1.0996	1.0996	2.1792	2.1792	2.8169	2.8169	2.1827	2.1827
C6	4.2326	2.8067	2.5516	1.5364	1.5478		5.0319	3.8146	2.1792	2.1792	1.0996	1.0996	2.1827	2.1827	2.8169	2.8169
H7	1.3749	7.8344	2.4826	6.3391	3.8146	5.0319		8.7947	4.0817	4.0817	5.1743	5.1743	6.5454	6.5454	2.7078	2.7078
H8	7.8344	1.3749	6.3391	2.4826	5.0319	3.8146	8.7947		5.1743	5.1743	4.0817	4.0817	2.7078	2.7078	6.5454	6.5454
H9	2.9497	4.5447	2.1658	2.7827	1.0996	2.1792	4.0817	5.1743		1.7684	2.5286	3.0856	3.1501	2.6008	3.0818	2.5177
H10	2.9497	4.5447	2.1658	2.7827	1.0996	2.1792	4.0817	5.1743	1.7684		3.0856	2.5286	2.6008	3.1501	2.5177	3.0818
H11	4.5447	2.9497	2.7827	2.1658	2.1792	1.0996	5.1743	4.0817	2.5286	3.0856		1.7684	3.0818	2.5177	3.1501	2.6008
H12	4.5447	2.9497	2.7827	2.1658	2.1792	1.0996	5.1743	4.0817	3.0856	2.5286	1.7684		2.5177	3.0818	2.6008	3.1501
H13	5.4742	2.4756	4.2399	1.0944	2.8169	2.1827	6.5454	2.7078	3.1501	2.6008	3.0818	2.5177		1.7863	4.4510	4.7961
H14	5.4742	2.4756	4.2399	1.0944	2.8169	2.1827	6.5454	2.7078	2.6008	3.1501	2.5177	3.0818	1.7863		4.7961	4.4510
H15	2.4756	5.4742	1.0944	4.2399	2.1827	2.8169	2.7078	6.5454	3.0818	2.5177	3.1501	2.6008	4.4510	4.7961		1.7863
H16	2.4756	5.4742	1.0944	4.2399	2.1827	2.8169	2.7078	6.5454	2.5177	3.0818	2.6008	3.1501	4.7961	4.4510	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.853	S1	C3	H15	108.245
S1	C3	H16	108.245	S2	C4	C6	108.853
S2	C4	H13	108.245	S2	C4	H14	108.245
C3	S1	H7	97.101	C3	C5	C6	111.648
C3	C5	H9	109.371	C3	C5	H10	109.371
C4	S2	H8	97.101	C4	C6	C5	111.648
C4	C6	H11	109.371	C4	C6	H12	109.371
C5	C3	H15	111.008	C5	C3	H16	111.008
C5	C6	H11	109.645	C5	C6	H12	109.645
C6	C4	H13	111.008	C6	C4	H14	111.008
C6	C5	H9	109.645	C6	C5	H10	109.645
H9	C5	H10	107.048	H11	C6	H12	107.048
H13	C4	H14	109.397	H15	C3	H16	109.397

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

using model chemistry: B3LYP/SDD

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	-0.030
2	S	-0.030
3	C	-0.661
4	C	-0.661
5	C	-0.257
6	C	-0.257
7	H	0.082
8	H	0.082
9	H	0.195
10	H	0.195
11	H	0.195
12	H	0.195
13	H	0.238
14	H	0.238
15	H	0.238
16	H	0.238

	x	y	z
x	10.762	2.316	0.000
y	2.316	15.052	0.000
z	0.000	0.000	6.855

<r²>	552.790
(<r²>)^1/2	23.511

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

using model chemistry: B3LYP/SDD

States and conformations

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