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	hartrees
Energy at 0K	-952.413452
Energy at 298.15K	-952.424457
HF Energy	-952.413452
Nuclear repulsion energy	335.226954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3210	2916	0.00
2	A_g	3169	2879	0.00
3	A_g	2850	2590	0.00
4	A_g	1621	1472	0.00
5	A_g	1619	1471	0.00
6	A_g	1541	1400	0.00
7	A_g	1403	1275	0.00
8	A_g	1185	1076	0.00
9	A_g	1115	1013	0.00
10	A_g	927	842	0.00
11	A_g	816	741	0.00
12	A_g	357	325	0.00
13	A_g	220	200	0.00
14	A_u	3264	2966	58.98
15	A_u	3213	2919	25.83
16	A_u	1432	1301	1.19
17	A_u	1199	1089	3.84
18	A_u	967	878	1.51
19	A_u	797	724	2.45
20	A_u	203	185	37.54
21	A_u	102	92	12.76
22	A_u	57	52	8.45
23	B_g	3260	2962	0.00
24	B_g	3192	2901	0.00
25	B_g	1445	1313	0.00
26	B_g	1364	1239	0.00
27	B_g	1136	1032	0.00
28	B_g	841	764	0.00
29	B_g	197	179	0.00
30	B_g	140	127	0.00
31	B_u	3211	2918	76.21
32	B_u	3173	2883	29.25
33	B_u	2850	2590	19.13
34	B_u	1635	1485	5.36
35	B_u	1616	1468	3.41
36	B_u	1482	1346	48.38
37	B_u	1346	1223	40.17
38	B_u	1114	1012	0.78
39	B_u	965	877	6.10
40	B_u	774	703	8.50
41	B_u	419	381	6.05
42	B_u	108	98	4.13

Atom	x (Å)	y (Å)	z (Å)
S1	1.444	2.778	0.000
S2	-1.444	-2.778	0.000
C3	1.444	1.284	0.000
C4	-1.444	-1.284	0.000
C5	0.001	0.764	0.000
C6	-0.001	-0.764	0.000
H7	2.473	3.045	0.000
H8	-2.473	-3.045	0.000
H9	-0.509	1.119	0.895
H10	-0.509	1.119	-0.895
H11	0.509	-1.119	0.895
H12	0.509	-1.119	-0.895
H13	-1.958	-0.926	-0.877
H14	-1.958	-0.926	0.877
H15	1.958	0.926	-0.877
H16	1.958	0.926	0.877

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.2611	1.4940	4.9833	2.4774	3.8249	1.0631	7.0172	2.7141	2.7141	4.1063	4.1063	5.1046	5.1046	2.1128	2.1128
S2	6.2611		4.9833	1.4940	3.8249	2.4774	7.0172	1.0631	4.1063	4.1063	2.7141	2.7141	2.1128	2.1128	5.1046	5.1046
C3	1.4940	4.9833		3.8638	1.5334	2.5059	2.0397	5.8373	2.1546	2.1546	2.7294	2.7294	4.1499	4.1499	1.0780	1.0780
C4	4.9833	1.4940	3.8638		2.5059	1.5334	5.8373	2.0397	2.7294	2.7294	2.1546	2.1546	1.0780	1.0780	4.1499	4.1499
C5	2.4774	3.8249	1.5334	2.5059		1.5274	3.3634	4.5415	1.0902	1.0902	2.1461	2.1461	2.7316	2.7316	2.1505	2.1505
C6	3.8249	2.4774	2.5059	1.5334	1.5274		4.5415	3.3634	2.1461	2.1461	1.0902	1.0902	2.1505	2.1505	2.7316	2.7316
H7	1.0631	7.0172	2.0397	5.8373	3.3634	4.5415		7.8448	3.6608	3.6608	4.6901	4.6901	6.0138	6.0138	2.3506	2.3506
H8	7.0172	1.0631	5.8373	2.0397	4.5415	3.3634	7.8448		4.6901	4.6901	3.6608	3.6608	2.3506	2.3506	6.0138	6.0138
H9	2.7141	4.1063	2.1546	2.7294	1.0902	2.1461	3.6608	4.6901		1.7907	2.4594	3.0423	3.0697	2.5062	3.0441	2.4748
H10	2.7141	4.1063	2.1546	2.7294	1.0902	2.1461	3.6608	4.6901	1.7907		3.0423	2.4594	2.5062	3.0697	2.4748	3.0441
H11	4.1063	2.7141	2.7294	2.1546	2.1461	1.0902	4.6901	3.6608	2.4594	3.0423		1.7907	3.0441	2.4748	3.0697	2.5062
H12	4.1063	2.7141	2.7294	2.1546	2.1461	1.0902	4.6901	3.6608	3.0423	2.4594	1.7907		2.4748	3.0441	2.5062	3.0697
H13	5.1046	2.1128	4.1499	1.0780	2.7316	2.1505	6.0138	2.3506	3.0697	2.5062	3.0441	2.4748		1.7545	4.3315	4.6733
H14	5.1046	2.1128	4.1499	1.0780	2.7316	2.1505	6.0138	2.3506	2.5062	3.0697	2.4748	3.0441	1.7545		4.6733	4.3315
H15	2.1128	5.1046	1.0780	4.1499	2.1505	2.7316	2.3506	6.0138	3.0441	2.4748	3.0697	2.5062	4.3315	4.6733		1.7545
H16	2.1128	5.1046	1.0780	4.1499	2.1505	2.7316	2.3506	6.0138	2.4748	3.0441	2.5062	3.0697	4.6733	4.3315	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.829	S1	C3	H15	109.394
S1	C3	H16	109.394	S2	C4	C6	109.829
S2	C4	H13	109.394	S2	C4	H14	109.394
C3	S1	H7	104.554	C3	C5	C6	109.909
C3	C5	H9	109.254	C3	C5	H10	109.254
C4	S2	H8	104.554	C4	C6	C5	109.909
C4	C6	H11	109.254	C4	C6	H12	109.254
C5	C3	H15	109.642	C5	C3	H16	109.642
C5	C6	H11	108.994	C5	C6	H12	108.994
C6	C4	H13	109.642	C6	C4	H14	109.642
C6	C5	H9	108.994	C6	C5	H10	108.994
H9	C5	H10	110.423	H11	C6	H12	110.423
H13	C4	H14	108.922	H15	C3	H16	108.922

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

using model chemistry: HF/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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Number	Element	Mulliken
1	S	-0.138
2	S	-0.138
3	C	-0.147
4	C	-0.147
5	C	-0.129
6	C	-0.129
7	H	0.059
8	H	0.059
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.079
13	H	0.098
14	H	0.098
15	H	0.098
16	H	0.098

	x	y	z
x	11.332	2.209	0.000
y	2.209	15.162	0.000
z	0.000	0.000	8.635

<r²>	535.297
(<r²>)^1/2	23.136

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

using model chemistry: HF/TZVP

States and conformations

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