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	hartrees
Energy at 0K	-954.282309
Energy at 298.15K	-954.292990
HF Energy	-954.028687
Nuclear repulsion energy	334.445747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3102	2944	0.00
2	A_g	3069	2913	0.00
3	A_g	2735	2596	0.00
4	A_g	1543	1464	0.00
5	A_g	1541	1462	0.00
6	A_g	1441	1368	0.00
7	A_g	1323	1256	0.00
8	A_g	1130	1073	0.00
9	A_g	1078	1023	0.00
10	A_g	874	830	0.00
11	A_g	779	740	0.00
12	A_g	340	323	0.00
13	A_g	208	198	0.00
14	A_u	3161	3000	47.32
15	A_u	3122	2963	14.80
16	A_u	1355	1286	1.44
17	A_u	1140	1082	3.73
18	A_u	922	875	2.17
19	A_u	761	723	3.97
20	A_u	190	180	36.96
21	A_u	102	97	12.55
22	A_u	56	53	6.90
23	B_g	3157	2996	0.00
24	B_g	3104	2946	0.00
25	B_g	1366	1297	0.00
26	B_g	1293	1227	0.00
27	B_g	1080	1025	0.00
28	B_g	803	762	0.00
29	B_g	187	177	0.00
30	B_g	137	130	0.00
31	B_u	3104	2946	62.65
32	B_u	3076	2920	16.66
33	B_u	2735	2596	48.22
34	B_u	1560	1480	3.14
35	B_u	1537	1459	4.71
36	B_u	1393	1322	50.86
37	B_u	1270	1205	33.16
38	B_u	1073	1019	1.07
39	B_u	907	861	4.32
40	B_u	743	705	4.51
41	B_u	395	375	5.54
42	B_u	102	97	3.90

Atom	x (Å)	y (Å)	z (Å)
S1	1.445	2.773	0.000
S2	-1.445	-2.773	0.000
C3	1.445	1.282	0.000
C4	-1.445	-1.282	0.000
C5	0.002	0.764	0.000
C6	-0.002	-0.764	0.000
H7	2.477	3.039	0.000
H8	-2.477	-3.039	0.000
H9	-0.509	1.121	0.897
H10	-0.509	1.121	-0.897
H11	0.509	-1.121	0.897
H12	0.509	-1.121	-0.897
H13	-1.960	-0.922	-0.879
H14	-1.960	-0.922	0.879
H15	1.960	0.922	-0.879
H16	1.960	0.922	0.879

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.2539	1.4912	4.9795	2.4738	3.8214	1.0651	7.0116	2.7119	2.7119	4.1038	4.1038	5.1010	5.1010	2.1126	2.1126
S2	6.2539		4.9795	1.4912	3.8214	2.4738	7.0116	1.0651	4.1038	4.1038	2.7119	2.7119	2.1126	2.1126	5.1010	5.1010
C3	1.4912	4.9795		3.8636	1.5338	2.5057	2.0377	5.8354	2.1566	2.1566	2.7299	2.7299	4.1502	4.1502	1.0800	1.0800
C4	4.9795	1.4912	3.8636		2.5057	1.5338	5.8354	2.0377	2.7299	2.7299	2.1566	2.1566	1.0800	1.0800	4.1502	4.1502
C5	2.4738	3.8214	1.5338	2.5057		1.5280	3.3619	4.5394	1.0921	1.0921	2.1481	2.1481	2.7317	2.7317	2.1522	2.1522
C6	3.8214	2.4738	2.5057	1.5338	1.5280		4.5394	3.3619	2.1481	2.1481	1.0921	1.0921	2.1522	2.1522	2.7317	2.7317
H7	1.0651	7.0116	2.0377	5.8354	3.3619	4.5394		7.8410	3.6607	3.6607	4.6883	4.6883	6.0122	6.0122	2.3499	2.3499
H8	7.0116	1.0651	5.8354	2.0377	4.5394	3.3619	7.8410		4.6883	4.6883	3.6607	3.6607	2.3499	2.3499	6.0122	6.0122
H9	2.7119	4.1038	2.1566	2.7299	1.0921	2.1481	3.6607	4.6883		1.7938	2.4621	3.0462	3.0709	2.5055	3.0479	2.4772
H10	2.7119	4.1038	2.1566	2.7299	1.0921	2.1481	3.6607	4.6883	1.7938		3.0462	2.4621	2.5055	3.0709	2.4772	3.0479
H11	4.1038	2.7119	2.7299	2.1566	2.1481	1.0921	4.6883	3.6607	2.4621	3.0462		1.7938	3.0479	2.4772	3.0709	2.5055
H12	4.1038	2.7119	2.7299	2.1566	2.1481	1.0921	4.6883	3.6607	3.0462	2.4621	1.7938		2.4772	3.0479	2.5055	3.0709
H13	5.1010	2.1126	4.1502	1.0800	2.7317	2.1522	6.0122	2.3499	3.0709	2.5055	3.0479	2.4772		1.7576	4.3319	4.6749
H14	5.1010	2.1126	4.1502	1.0800	2.7317	2.1522	6.0122	2.3499	2.5055	3.0709	2.4772	3.0479	1.7576		4.6749	4.3319
H15	2.1126	5.1010	1.0800	4.1502	2.1522	2.7317	2.3499	6.0122	3.0479	2.4772	3.0709	2.5055	4.3319	4.6749		1.7576
H16	2.1126	5.1010	1.0800	4.1502	2.1522	2.7317	2.3499	6.0122	2.4772	3.0479	2.5055	3.0709	4.6749	4.3319	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.723	S1	C3	H15	109.458
S1	C3	H16	109.458	S2	C4	C6	109.723
S2	C4	H13	109.458	S2	C4	H14	109.458
C3	S1	H7	104.475	C3	C5	C6	109.848
C3	C5	H9	109.275	C3	C5	H10	109.275
C4	S2	H8	104.475	C4	C6	C5	109.848
C4	C6	H11	109.275	C4	C6	H12	109.275
C5	C3	H15	109.634	C5	C3	H16	109.634
C5	C6	H11	109.005	C5	C6	H12	109.005
C6	C4	H13	109.634	C6	C4	H14	109.634
C6	C5	H9	109.005	C6	C5	H10	109.005
H9	C5	H10	110.422	H11	C6	H12	110.422
H13	C4	H14	108.918	H15	C3	H16	108.918

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	S	-0.073
2	S	-0.073
3	C	-0.426
4	C	-0.426
5	C	-0.295
6	C	-0.295
7	H	0.091
8	H	0.091
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.184
14	H	0.184
15	H	0.184
16	H	0.184

	x	y	z
x	10.806	2.306	0.000
y	2.306	13.949	0.000
z	0.000	0.000	8.177

<r²>	535.564
(<r²>)^1/2	23.142

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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