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	hartrees
Energy at 0K	-953.293497
Energy at 298.15K	-953.304057
HF Energy	-952.412728
Nuclear repulsion energy	335.879968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	2946	0.00
2	A_g	3077	2917	0.00
3	A_g	2778	2633	0.00
4	A_g	1515	1436	0.00
5	A_g	1511	1432	0.00
6	A_g	1434	1359	0.00
7	A_g	1326	1257	0.00
8	A_g	1136	1076	0.00
9	A_g	1093	1036	0.00
10	A_g	870	825	0.00
11	A_g	794	753	0.00
12	A_g	342	324	0.00
13	A_g	210	199	0.00
14	A_u	3177	3012	37.05
15	A_u	3141	2977	11.33
16	A_u	1340	1270	1.69
17	A_u	1125	1066	4.96
18	A_u	922	874	1.50
19	A_u	783	742	2.19
20	A_u	150	142	22.46
21	A_u	87	82	14.09
22	A_u	47	45	13.75
23	B_g	3173	3008	0.00
24	B_g	3123	2960	0.00
25	B_g	1347	1277	0.00
26	B_g	1279	1213	0.00
27	B_g	1073	1017	0.00
28	B_g	814	772	0.00
29	B_g	157	149	0.00
30	B_g	108	102	0.00
31	B_u	3110	2948	58.37
32	B_u	3084	2923	15.93
33	B_u	2778	2633	12.00
34	B_u	1529	1449	4.63
35	B_u	1510	1431	2.13
36	B_u	1389	1316	47.55
37	B_u	1257	1191	27.43
38	B_u	1082	1026	0.20
39	B_u	902	855	3.92
40	B_u	756	716	1.85
41	B_u	398	377	4.20
42	B_u	100	95	3.36

Atom	x (Å)	y (Å)	z (Å)
S1	1.445	2.773	0.000
S2	-1.445	-2.773	0.000
C3	1.445	1.280	0.000
C4	-1.445	-1.280	0.000
C5	0.002	0.763	0.000
C6	-0.002	-0.763	0.000
H7	2.475	3.040	0.000
H8	-2.475	-3.040	0.000
H9	-0.508	1.120	0.897
H10	-0.508	1.120	-0.897
H11	0.508	-1.120	0.897
H12	0.508	-1.120	-0.897
H13	-1.958	-0.920	-0.879
H14	-1.958	-0.920	0.879
H15	1.958	0.920	-0.879
H16	1.958	0.920	0.879

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.2531	1.4927	4.9774	2.4735	3.8207	1.0640	7.0105	2.7108	2.7108	4.1032	4.1032	5.0978	5.0978	2.1139	2.1139
S2	6.2531		4.9774	1.4927	3.8207	2.4735	7.0105	1.0640	4.1032	4.1032	2.7108	2.7108	2.1139	2.1139	5.0978	5.0978
C3	1.4927	4.9774		3.8605	1.5323	2.5039	2.0390	5.8330	2.1548	2.1548	2.7281	2.7281	4.1464	4.1464	1.0795	1.0795
C4	4.9774	1.4927	3.8605		2.5039	1.5323	5.8330	2.0390	2.7281	2.7281	2.1548	2.1548	1.0795	1.0795	4.1464	4.1464
C5	2.4735	3.8207	1.5323	2.5039		1.5268	3.3608	4.5387	1.0916	1.0916	2.1465	2.1465	2.7293	2.7293	2.1500	2.1500
C6	3.8207	2.4735	2.5039	1.5323	1.5268		4.5387	3.3608	2.1465	2.1465	1.0916	1.0916	2.1500	2.1500	2.7293	2.7293
H7	1.0640	7.0105	2.0390	5.8330	3.3608	4.5387		7.8395	3.6586	3.6586	4.6880	4.6880	6.0085	6.0085	2.3522	2.3522
H8	7.0105	1.0640	5.8330	2.0390	4.5387	3.3608	7.8395		4.6880	4.6880	3.6586	3.6586	2.3522	2.3522	6.0085	6.0085
H9	2.7108	4.1032	2.1548	2.7281	1.0916	2.1465	3.6586	4.6880		1.7933	2.4599	3.0442	3.0686	2.5031	3.0454	2.4745
H10	2.7108	4.1032	2.1548	2.7281	1.0916	2.1465	3.6586	4.6880	1.7933		3.0442	2.4599	2.5031	3.0686	2.4745	3.0454
H11	4.1032	2.7108	2.7281	2.1548	2.1465	1.0916	4.6880	3.6586	2.4599	3.0442		1.7933	3.0454	2.4745	3.0686	2.5031
H12	4.1032	2.7108	2.7281	2.1548	2.1465	1.0916	4.6880	3.6586	3.0442	2.4599	1.7933		2.4745	3.0454	2.5031	3.0686
H13	5.0978	2.1139	4.1464	1.0795	2.7293	2.1500	6.0085	2.3522	3.0686	2.5031	3.0454	2.4745		1.7571	4.3272	4.6703
H14	5.0978	2.1139	4.1464	1.0795	2.7293	2.1500	6.0085	2.3522	2.5031	3.0686	2.4745	3.0454	1.7571		4.6703	4.3272
H15	2.1139	5.0978	1.0795	4.1464	2.1500	2.7293	2.3522	6.0085	3.0454	2.4745	3.0686	2.5031	4.3272	4.6703		1.7571
H16	2.1139	5.0978	1.0795	4.1464	2.1500	2.7293	2.3522	6.0085	2.4745	3.0454	2.5031	3.0686	4.6703	4.3272	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.703	S1	C3	H15	109.491
S1	C3	H16	109.491	S2	C4	C6	109.703
S2	C4	H13	109.491	S2	C4	H14	109.491
C3	S1	H7	104.540	C3	C5	C6	109.871
C3	C5	H9	109.258	C3	C5	H10	109.258
C4	S2	H8	104.540	C4	C6	C5	109.871
C4	C6	H11	109.258	C4	C6	H12	109.258
C5	C3	H15	109.595	C5	C3	H16	109.595
C5	C6	H11	108.995	C5	C6	H12	108.995
C6	C4	H13	109.595	C6	C4	H14	109.595
C6	C5	H9	108.995	C6	C5	H10	108.995
H9	C5	H10	110.453	H11	C6	H12	110.453
H13	C4	H14	108.950	H15	C3	H16	108.950

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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