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	hartrees
Energy at 0K	-953.142016
Energy at 298.15K	-953.152758
HF Energy	-952.310603
Nuclear repulsion energy	335.135270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	2936	0.00
2	A_g	3093	2903	0.00
3	A_g	2756	2586	0.00
4	A_g	1558	1462	0.00
5	A_g	1557	1461	0.00
6	A_g	1468	1378	0.00
7	A_g	1344	1261	0.00
8	A_g	1150	1080	0.00
9	A_g	1104	1036	0.00
10	A_g	893	838	0.00
11	A_g	809	760	0.00
12	A_g	347	326	0.00
13	A_g	214	201	0.00
14	A_u	3186	2990	39.78
15	A_u	3147	2954	14.66
16	A_u	1367	1283	1.63
17	A_u	1155	1084	3.92
18	A_u	936	879	1.99
19	A_u	764	717	3.87
20	A_u	181	170	33.31
21	A_u	101	95	15.96
22	A_u	57	53	7.99
23	B_g	3183	2988	0.00
24	B_g	3130	2937	0.00
25	B_g	1375	1290	0.00
26	B_g	1310	1229	0.00
27	B_g	1101	1033	0.00
28	B_g	812	762	0.00
29	B_g	178	167	0.00
30	B_g	135	127	0.00
31	B_u	3129	2937	52.13
32	B_u	3099	2909	17.13
33	B_u	2756	2586	44.71
34	B_u	1573	1477	4.77
35	B_u	1552	1457	5.25
36	B_u	1416	1329	48.49
37	B_u	1281	1203	22.56
38	B_u	1097	1030	0.50
39	B_u	928	871	5.44
40	B_u	768	721	2.25
41	B_u	406	381	4.59
42	B_u	104	98	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.472	3.100	0.000
S2	-1.472	-3.100	0.000
C3	1.472	1.271	0.000
C4	-1.472	-1.271	0.000
C5	0.032	0.764	0.000
C6	-0.032	-0.764	0.000
H7	2.808	3.255	0.000
H8	-2.808	-3.255	0.000
H9	-0.491	1.156	0.881
H10	-0.491	1.156	-0.881
H11	0.491	-1.156	0.881
H12	0.491	-1.156	-0.881
H13	-1.996	-0.905	-0.887
H14	-1.996	-0.905	0.887
H15	1.996	0.905	-0.887
H16	1.996	0.905	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8641	1.8289	5.2707	2.7442	4.1471	1.3443	7.6621	2.9004	2.9004	4.4557	4.4557	5.3719	5.3719	2.4249	2.4249
S2	6.8641		5.2707	1.8289	4.1471	2.7442	7.6621	1.3443	4.4557	4.4557	2.9004	2.9004	2.4249	2.4249	5.3719	5.3719
C3	1.8289	5.2707		3.8904	1.5268	2.5312	2.3914	6.2295	2.1554	2.1554	2.7622	2.7622	4.1895	4.1895	1.0932	1.0932
C4	5.2707	1.8289	3.8904		2.5312	1.5268	6.2295	2.3914	2.7622	2.7622	2.1554	2.1554	1.0932	1.0932	4.1895	4.1895
C5	2.7442	4.1471	1.5268	2.5312		1.5301	3.7293	4.9214	1.0970	1.0970	2.1622	2.1622	2.7725	2.7725	2.1596	2.1596
C6	4.1471	2.7442	2.5312	1.5268	1.5301		4.9214	3.7293	2.1622	2.1622	1.0970	1.0970	2.1596	2.1596	2.7725	2.7725
H7	1.3443	7.6621	2.3914	6.2295	3.7293	4.9214		8.5974	4.0083	4.0083	5.0595	5.0595	6.4163	6.4163	2.6398	2.6398
H8	7.6621	1.3443	6.2295	2.3914	4.9214	3.7293	8.5974		5.0595	5.0595	4.0083	4.0083	2.6398	2.6398	6.4163	6.4163
H9	2.9004	4.4557	2.1554	2.7622	1.0970	2.1622	4.0083	5.0595		1.7618	2.5123	3.0685	3.1043	2.5517	3.0620	2.5002
H10	2.9004	4.4557	2.1554	2.7622	1.0970	2.1622	4.0083	5.0595	1.7618		3.0685	2.5123	2.5517	3.1043	2.5002	3.0620
H11	4.4557	2.9004	2.7622	2.1554	2.1622	1.0970	5.0595	4.0083	2.5123	3.0685		1.7618	3.0620	2.5002	3.1043	2.5517
H12	4.4557	2.9004	2.7622	2.1554	2.1622	1.0970	5.0595	4.0083	3.0685	2.5123	1.7618		2.5002	3.0620	2.5517	3.1043
H13	5.3719	2.4249	4.1895	1.0932	2.7725	2.1596	6.4163	2.6398	3.1043	2.5517	3.0620	2.5002		1.7738	4.3832	4.7286
H14	5.3719	2.4249	4.1895	1.0932	2.7725	2.1596	6.4163	2.6398	2.5517	3.1043	2.5002	3.0620	1.7738		4.7286	4.3832
H15	2.4249	5.3719	1.0932	4.1895	2.1596	2.7725	2.6398	6.4163	3.0620	2.5002	3.1043	2.5517	4.3832	4.7286		1.7738
H16	2.4249	5.3719	1.0932	4.1895	2.1596	2.7725	2.6398	6.4163	2.5002	3.0620	2.5517	3.1043	4.7286	4.3832	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.391	S1	C3	H15	109.578
S1	C3	H16	109.578	S2	C4	C6	109.391
S2	C4	H13	109.578	S2	C4	H14	109.578
C3	S1	H7	96.618	C3	C5	C6	111.792
C3	C5	H9	109.369	C3	C5	H10	109.369
C4	S2	H8	96.618	C4	C6	C5	111.792
C4	C6	H11	109.369	C4	C6	H12	109.369
C5	C3	H15	109.918	C5	C3	H16	109.918
C5	C6	H11	109.674	C5	C6	H12	109.674
C6	C4	H13	109.918	C6	C4	H14	109.918
C6	C5	H9	109.674	C6	C5	H10	109.674
H9	C5	H10	106.834	H11	C6	H12	106.834
H13	C4	H14	108.441	H15	C3	H16	108.441

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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