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	hartrees
Energy at 0K	-953.337149
Energy at 298.15K	-953.347886
HF Energy	-952.351327
Nuclear repulsion energy	336.525253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	2951	0.00
2	A_g	3096	2924	0.00
3	A_g	2786	2631	0.00
4	A_g	1514	1430	0.00
5	A_g	1512	1428	0.00
6	A_g	1404	1326	0.00
7	A_g	1289	1217	0.00
8	A_g	1128	1065	0.00
9	A_g	1086	1026	0.00
10	A_g	868	820	0.00
11	A_g	800	756	0.00
12	A_g	339	320	0.00
13	A_g	208	196	0.00
14	A_u	3196	3018	17.93
15	A_u	3164	2988	7.03
16	A_u	1334	1260	1.32
17	A_u	1119	1057	3.26
18	A_u	905	855	1.67
19	A_u	752	710	3.86
20	A_u	202	191	33.27
21	A_u	103	97	11.19
22	A_u	56	53	6.56
23	B_g	3193	3015	0.00
24	B_g	3147	2972	0.00
25	B_g	1345	1271	0.00
26	B_g	1271	1200	0.00
27	B_g	1060	1001	0.00
28	B_g	789	745	0.00
29	B_g	197	186	0.00
30	B_g	139	131	0.00
31	B_u	3126	2952	35.90
32	B_u	3104	2931	8.39
33	B_u	2786	2631	2.80
34	B_u	1531	1446	4.40
35	B_u	1508	1424	4.13
36	B_u	1356	1281	35.18
37	B_u	1238	1169	23.25
38	B_u	1077	1018	0.17
39	B_u	903	852	2.32
40	B_u	762	720	2.81
41	B_u	393	371	4.22
42	B_u	100	94	3.49

Atom	x (Å)	y (Å)	z (Å)
S1	1.334	3.139	0.000
S2	-1.334	-3.139	0.000
C3	1.420	1.319	0.000
C4	-1.420	-1.319	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.651	3.366	0.000
H8	-2.651	-3.366	0.000
H9	-0.535	1.135	0.880
H10	-0.535	1.135	-0.880
H11	0.535	-1.135	0.880
H12	0.535	-1.135	-0.880
H13	-1.957	-0.981	-0.887
H14	-1.957	-0.981	0.887
H15	1.957	0.981	-0.887
H16	1.957	0.981	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8220	1.8220	5.2406	2.7244	4.1249	1.3367	7.6290	2.8781	2.8781	4.4364	4.4364	5.3473	5.3473	2.4156	2.4156
S2	6.8220		5.2406	1.8220	4.1249	2.7244	7.6290	1.3367	4.4364	4.4364	2.8781	2.8781	2.4156	2.4156	5.3473	5.3473
C3	1.8220	5.2406		3.8764	1.5246	2.5211	2.3885	6.2070	2.1514	2.1514	2.7533	2.7533	4.1811	4.1811	1.0910	1.0910
C4	5.2406	1.8220	3.8764		2.5211	1.5246	6.2070	2.3885	2.7533	2.7533	2.1514	2.1514	1.0910	1.0910	4.1811	4.1811
C5	2.7244	4.1249	1.5246	2.5211		1.5278	3.7149	4.9077	1.0943	1.0943	2.1599	2.1599	2.7679	2.7679	2.1597	2.1597
C6	4.1249	2.7244	2.5211	1.5246	1.5278		4.9077	3.7149	2.1599	2.1599	1.0943	1.0943	2.1597	2.1597	2.7679	2.7679
H7	1.3367	7.6290	2.3885	6.2070	3.7149	4.9077		8.5695	3.9878	3.9878	5.0509	5.0509	6.3968	6.3968	2.6378	2.6378
H8	7.6290	1.3367	6.2070	2.3885	4.9077	3.7149	8.5695		5.0509	5.0509	3.9878	3.9878	2.6378	2.6378	6.3968	6.3968
H9	2.8781	4.4364	2.1514	2.7533	1.0943	2.1599	3.9878	5.0509		1.7594	2.5091	3.0645	3.1017	2.5493	3.0586	2.4967
H10	2.8781	4.4364	2.1514	2.7533	1.0943	2.1599	3.9878	5.0509	1.7594		3.0645	2.5091	2.5493	3.1017	2.4967	3.0586
H11	4.4364	2.8781	2.7533	2.1514	2.1599	1.0943	5.0509	3.9878	2.5091	3.0645		1.7594	3.0586	2.4967	3.1017	2.5493
H12	4.4364	2.8781	2.7533	2.1514	2.1599	1.0943	5.0509	3.9878	3.0645	2.5091	1.7594		2.4967	3.0586	2.5493	3.1017
H13	5.3473	2.4156	4.1811	1.0910	2.7679	2.1597	6.3968	2.6378	3.1017	2.5493	3.0586	2.4967		1.7741	4.3783	4.7241
H14	5.3473	2.4156	4.1811	1.0910	2.7679	2.1597	6.3968	2.6378	2.5493	3.1017	2.4967	3.0586	1.7741		4.7241	4.3783
H15	2.4156	5.3473	1.0910	4.1811	2.1597	2.7679	2.6378	6.3968	3.0586	2.4967	3.1017	2.5493	4.3783	4.7241		1.7741
H16	2.4156	5.3473	1.0910	4.1811	2.1597	2.7679	2.6378	6.3968	2.4967	3.0586	2.5493	3.1017	4.7241	4.3783	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.663	S1	C3	H15	109.470
S1	C3	H16	109.470	S2	C4	C6	108.663
S2	C4	H13	109.470	S2	C4	H14	109.470
C3	S1	H7	97.058	C3	C5	C6	111.366
C3	C5	H9	109.363	C3	C5	H10	109.363
C4	S2	H8	97.058	C4	C6	C5	111.366
C4	C6	H11	109.363	C4	C6	H12	109.363
C5	C3	H15	110.217	C5	C3	H16	110.217
C5	C6	H11	109.818	C5	C6	H12	109.818
C6	C4	H13	110.217	C6	C4	H14	110.217
C6	C5	H9	109.818	C6	C5	H10	109.818
H9	C5	H10	107.011	H11	C6	H12	107.011
H13	C4	H14	108.791	H15	C3	H16	108.791

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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