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	hartrees
Energy at 0K	-951.937801
Energy at 298.15K	-951.948311
Nuclear repulsion energy	338.040287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2977	2928	0.00
2	A_g	2945	2897	0.00
3	A_g	2575	2533	0.00
4	A_g	1430	1407	0.00
5	A_g	1429	1406	0.00
6	A_g	1358	1336	0.00
7	A_g	1240	1220	0.00
8	A_g	1113	1095	0.00
9	A_g	1073	1056	0.00
10	A_g	836	823	0.00
11	A_g	779	767	0.00
12	A_g	334	328	0.00
13	A_g	202	199	0.00
14	A_u	3036	2986	29.95
15	A_u	2997	2949	9.62
16	A_u	1284	1263	2.45
17	A_u	1077	1060	12.43
18	A_u	873	859	7.44
19	A_u	735	723	9.19
20	A_u	184	181	45.74
21	A_u	94	93	10.69
22	A_u	52	51	8.70
23	B_g	3032	2983	0.00
24	B_g	2977	2929	0.00
25	B_g	1290	1269	0.00
26	B_g	1221	1201	0.00
27	B_g	1017	1001	0.00
28	B_g	766	754	0.00
29	B_g	184	181	0.00
30	B_g	130	128	0.00
31	B_u	2979	2930	59.94
32	B_u	2954	2906	11.83
33	B_u	2575	2533	18.43
34	B_u	1450	1427	12.71
35	B_u	1424	1400	3.59
36	B_u	1308	1287	64.72
37	B_u	1191	1172	22.94
38	B_u	1070	1053	0.72
39	B_u	868	854	3.31
40	B_u	742	730	2.42
41	B_u	385	379	3.83
42	B_u	98	97	3.97

Atom	x (Å)	y (Å)	z (Å)
S1	1.473	3.048	0.000
S2	-1.473	-3.048	0.000
C3	1.473	1.233	0.000
C4	-1.473	-1.233	0.000
C5	0.046	0.754	0.000
C6	-0.046	-0.754	0.000
H7	2.826	3.204	0.000
H8	-2.826	-3.204	0.000
H9	-0.480	1.163	0.884
H10	-0.480	1.163	-0.884
H11	0.480	-1.163	0.884
H12	0.480	-1.163	-0.884
H13	-1.998	-0.857	-0.894
H14	-1.998	-0.857	0.894
H15	1.998	0.857	-0.894
H16	1.998	0.857	0.894

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.7696	1.8147	5.1961	2.7016	4.0933	1.3621	7.5872	2.8542	2.8542	4.4150	4.4150	5.3000	5.3000	2.4231	2.4231
S2	6.7696		5.1961	1.8147	4.0933	2.7016	7.5872	1.3621	4.4150	4.4150	2.8542	2.8542	2.4231	2.4231	5.3000	5.3000
C3	1.8147	5.1961		3.8415	1.5054	2.5005	2.3912	6.1781	2.1443	2.1443	2.7396	2.7396	4.1486	4.1486	1.1023	1.1023
C4	5.1961	1.8147	3.8415		2.5005	1.5054	6.1781	2.3912	2.7396	2.7396	2.1443	2.1443	1.1023	1.1023	4.1486	4.1486
C5	2.7016	4.0933	1.5054	2.5005		1.5101	3.7062	4.8900	1.1064	1.1064	2.1543	2.1543	2.7511	2.7511	2.1492	2.1492
C6	4.0933	2.7016	2.5005	1.5054	1.5101		4.8900	3.7062	2.1543	2.1543	1.1064	1.1064	2.1492	2.1492	2.7511	2.7511
H7	1.3621	7.5872	2.3912	6.1781	3.7062	4.8900		8.5449	3.9845	3.9845	5.0355	5.0355	6.3688	6.3688	2.6446	2.6446
H8	7.5872	1.3621	6.1781	2.3912	4.8900	3.7062	8.5449		5.0355	5.0355	3.9845	3.9845	2.6446	2.6446	6.3688	6.3688
H9	2.8542	4.4150	2.1443	2.7396	1.1064	2.1543	3.9845	5.0355		1.7676	2.5151	3.0741	3.0892	2.5266	3.0641	2.4958
H10	2.8542	4.4150	2.1443	2.7396	1.1064	2.1543	3.9845	5.0355	1.7676		3.0741	2.5151	2.5266	3.0892	2.4958	3.0641
H11	4.4150	2.8542	2.7396	2.1443	2.1543	1.1064	5.0355	3.9845	2.5151	3.0741		1.7676	3.0641	2.4958	3.0892	2.5266
H12	4.4150	2.8542	2.7396	2.1443	2.1543	1.1064	5.0355	3.9845	3.0741	2.5151	1.7676		2.4958	3.0641	2.5266	3.0892
H13	5.3000	2.4231	4.1486	1.1023	2.7511	2.1492	6.3688	2.6446	3.0892	2.5266	3.0641	2.4958		1.7875	4.3474	4.7005
H14	5.3000	2.4231	4.1486	1.1023	2.7511	2.1492	6.3688	2.6446	2.5266	3.0892	2.4958	3.0641	1.7875		4.7005	4.3474
H15	2.4231	5.3000	1.1023	4.1486	2.1492	2.7511	2.6446	6.3688	3.0641	2.4958	3.0892	2.5266	4.3474	4.7005		1.7875
H16	2.4231	5.3000	1.1023	4.1486	2.1492	2.7511	2.6446	6.3688	2.4958	3.0641	2.5266	3.0892	4.7005	4.3474	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.561	S1	C3	H15	109.923
S1	C3	H16	109.923	S2	C4	C6	108.561
S2	C4	H13	109.923	S2	C4	H14	109.923
C3	S1	H7	96.611	C3	C5	C6	112.033
C3	C5	H9	109.415	C3	C5	H10	109.415
C4	S2	H8	96.611	C4	C6	C5	112.033
C4	C6	H11	109.415	C4	C6	H12	109.415
C5	C3	H15	110.044	C5	C3	H16	110.044
C5	C6	H11	109.883	C5	C6	H12	109.883
C6	C4	H13	110.044	C6	C4	H14	110.044
C6	C5	H9	109.883	C6	C5	H10	109.883
H9	C5	H10	106.032	H11	C6	H12	106.032
H13	C4	H14	108.342	H15	C3	H16	108.342

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

using model chemistry: LSDA/6-311G*

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	-0.095
2	S	-0.095
3	C	-0.648
4	C	-0.648
5	C	-0.504
6	C	-0.504
7	H	0.171
8	H	0.171
9	H	0.262
10	H	0.262
11	H	0.262
12	H	0.262
13	H	0.276
14	H	0.276
15	H	0.276
16	H	0.276

	x	y	z
x	12.390	2.510	0.000
y	2.510	15.843	0.000
z	0.000	0.000	8.663

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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