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	hartrees
Energy at 0K	-952.433755
Energy at 298.15K	-952.444768
Nuclear repulsion energy	336.307498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	2902	0.00
2	A_g	3155	2867	0.00
3	A_g	2858	2597	0.00
4	A_g	1616	1468	0.00
5	A_g	1615	1467	0.00
6	A_g	1536	1396	0.00
7	A_g	1398	1270	0.00
8	A_g	1184	1076	0.00
9	A_g	1116	1014	0.00
10	A_g	930	845	0.00
11	A_g	820	745	0.00
12	A_g	358	326	0.00
13	A_g	221	201	0.00
14	A_u	3248	2951	46.80
15	A_u	3198	2906	22.03
16	A_u	1429	1298	0.63
17	A_u	1196	1087	2.59
18	A_u	965	877	1.34
19	A_u	791	719	2.53
20	A_u	202	184	27.00
21	A_u	107	97	10.60
22	A_u	58	52	7.30
23	B_g	3243	2946	0.00
24	B_g	3177	2887	0.00
25	B_g	1444	1312	0.00
26	B_g	1363	1238	0.00
27	B_g	1134	1030	0.00
28	B_g	836	760	0.00
29	B_g	197	179	0.00
30	B_g	138	126	0.00
31	B_u	3196	2904	69.51
32	B_u	3160	2871	25.21
33	B_u	2858	2597	7.70
34	B_u	1631	1482	6.82
35	B_u	1611	1464	4.67
36	B_u	1477	1342	33.95
37	B_u	1342	1219	33.89
38	B_u	1114	1012	0.81
39	B_u	968	880	3.80
40	B_u	778	707	7.50
41	B_u	419	381	5.04
42	B_u	109	99	3.64

Atom	x (Å)	y (Å)	z (Å)
S1	1.466	3.097	0.000
S2	-1.466	-3.097	0.000
C3	1.466	1.277	0.000
C4	-1.466	-1.277	0.000
C5	0.030	0.764	0.000
C6	-0.030	-0.764	0.000
H7	2.779	3.286	0.000
H8	-2.779	-3.286	0.000
H9	-0.489	1.149	0.872
H10	-0.489	1.149	-0.872
H11	0.489	-1.149	0.872
H12	0.489	-1.149	-0.872
H13	-1.990	-0.926	-0.878
H14	-1.990	-0.926	0.878
H15	1.990	0.926	-0.878
H16	1.990	0.926	0.878

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8533	1.8203	5.2659	2.7400	4.1405	1.3262	7.6652	2.8938	2.8938	4.4441	4.4441	5.3757	5.3757	2.4001	2.4001
S2	6.8533		5.2659	1.8203	4.1405	2.7400	7.6652	1.3262	4.4441	4.4441	2.8938	2.8938	2.4001	2.4001	5.3757	5.3757
C3	1.8203	5.2659		3.8881	1.5247	2.5301	2.3995	6.2315	2.1438	2.1438	2.7573	2.7573	4.1910	4.1910	1.0808	1.0808
C4	5.2659	1.8203	3.8881		2.5301	1.5247	6.2315	2.3995	2.7573	2.7573	2.1438	2.1438	1.0808	1.0808	4.1910	4.1910
C5	2.7400	4.1405	1.5247	2.5301		1.5283	3.7302	4.9278	1.0854	1.0854	2.1517	2.1517	2.7757	2.7757	2.1534	2.1534
C6	4.1405	2.7400	2.5301	1.5247	1.5283		4.9278	3.7302	2.1517	2.1517	1.0854	1.0854	2.1534	2.1534	2.7757	2.7757
H7	1.3262	7.6652	2.3995	6.2315	3.7302	4.9278		8.6058	3.9997	3.9997	5.0668	5.0668	6.4221	6.4221	2.6382	2.6382
H8	7.6652	1.3262	6.2315	2.3995	4.9278	3.7302	8.6058		5.0668	5.0668	3.9997	3.9997	2.6382	2.6382	6.4221	6.4221
H9	2.8938	4.4441	2.1438	2.7573	1.0854	2.1517	3.9997	5.0668		1.7435	2.4980	3.0463	3.1017	2.5614	3.0419	2.4886
H10	2.8938	4.4441	2.1438	2.7573	1.0854	2.1517	3.9997	5.0668	1.7435		3.0463	2.4980	2.5614	3.1017	2.4886	3.0419
H11	4.4441	2.8938	2.7573	2.1438	2.1517	1.0854	5.0668	3.9997	2.4980	3.0463		1.7435	3.0419	2.4886	3.1017	2.5614
H12	4.4441	2.8938	2.7573	2.1438	2.1517	1.0854	5.0668	3.9997	3.0463	2.4980	1.7435		2.4886	3.0419	2.5614	3.1017
H13	5.3757	2.4001	4.1910	1.0808	2.7757	2.1534	6.4221	2.6382	3.1017	2.5614	3.0419	2.4886		1.7552	4.3895	4.7274
H14	5.3757	2.4001	4.1910	1.0808	2.7757	2.1534	6.4221	2.6382	2.5614	3.1017	2.4886	3.0419	1.7552		4.7274	4.3895
H15	2.4001	5.3757	1.0808	4.1910	2.1534	2.7757	2.6382	6.4221	3.0419	2.4886	3.1017	2.5614	4.3895	4.7274		1.7552
H16	2.4001	5.3757	1.0808	4.1910	2.1534	2.7757	2.6382	6.4221	2.4886	3.0419	2.5614	3.1017	4.7274	4.3895	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.682	S1	C3	H15	108.961
S1	C3	H16	108.961	S2	C4	C6	109.682
S2	C4	H13	108.961	S2	C4	H14	108.961
C3	S1	H7	98.156	C3	C5	C6	111.939
C3	C5	H9	109.287	C3	C5	H10	109.287
C4	S2	H8	98.156	C4	C6	C5	111.939
C4	C6	H11	109.287	C4	C6	H12	109.287
C5	C3	H15	110.314	C5	C3	H16	110.314
C5	C6	H11	109.660	C5	C6	H12	109.660
C6	C4	H13	110.314	C6	C4	H14	110.314
C6	C5	H9	109.660	C6	C5	H10	109.660
H9	C5	H10	106.873	H11	C6	H12	106.873
H13	C4	H14	108.574	H15	C3	H16	108.574

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

using model chemistry: HF/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	S	-0.396
2	S	-0.396
3	C	-0.172
4	C	-0.172
5	C	-0.173
6	C	-0.173
7	H	0.138
8	H	0.138
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.147

	x	y	z
x	12.427	2.323	0.000
y	2.323	16.283	0.000
z	0.000	0.000	10.859

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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