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	hartrees
Energy at 0K	-950.182104
Energy at 298.15K	-950.192834
HF Energy	-950.182104
Nuclear repulsion energy	334.171129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2950	0.00
2	A_g	3091	2930	0.00
3	A_g	2785	2640	0.00
4	A_g	1557	1475	0.00
5	A_g	1549	1468	0.00
6	A_g	1424	1350	0.00
7	A_g	1339	1269	0.00
8	A_g	1114	1056	0.00
9	A_g	1061	1006	0.00
10	A_g	880	834	0.00
11	A_g	776	736	0.00
12	A_g	346	328	0.00
13	A_g	214	203	0.00
14	A_u	3178	3012	33.38
15	A_u	3146	2982	3.33
16	A_u	1378	1306	1.58
17	A_u	1171	1110	3.09
18	A_u	930	882	3.06
19	A_u	774	734	8.66
20	A_u	188	179	42.09
21	A_u	103	97	14.66
22	A_u	49	47	6.97
23	B_g	3171	3006	0.00
24	B_g	3128	2965	0.00
25	B_g	1386	1313	0.00
26	B_g	1308	1240	0.00
27	B_g	1086	1030	0.00
28	B_g	815	772	0.00
29	B_g	183	173	0.00
30	B_g	136	129	0.00
31	B_u	3115	2952	45.97
32	B_u	3097	2936	6.58
33	B_u	2785	2639	33.01
34	B_u	1567	1485	13.98
35	B_u	1545	1465	8.83
36	B_u	1398	1325	38.82
37	B_u	1298	1230	20.14
38	B_u	1058	1002	3.51
39	B_u	912	865	2.50
40	B_u	739	700	2.97
41	B_u	406	384	6.16
42	B_u	104	99	3.99

Atom	x (Å)	y (Å)	z (Å)
S1	1.475	3.116	0.000
S2	-1.475	-3.116	0.000
C3	1.475	1.281	0.000
C4	-1.475	-1.281	0.000
C5	0.025	0.769	0.000
C6	-0.025	-0.769	0.000
H7	2.809	3.284	0.000
H8	-2.809	-3.284	0.000
H9	-0.497	1.153	0.885
H10	-0.497	1.153	-0.885
H11	0.497	-1.153	0.885
H12	0.497	-1.153	-0.885
H13	-1.996	-0.916	-0.890
H14	-1.996	-0.916	0.890
H15	1.996	0.916	-0.890
H16	1.996	0.916	0.890

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8949	1.8354	5.2945	2.7587	4.1644	1.3442	7.7014	2.9199	2.9199	4.4681	4.4681	5.3938	5.3938	2.4300	2.4300
S2	6.8949		5.2945	1.8354	4.1644	2.7587	7.7014	1.3442	4.4681	4.4681	2.9199	2.9199	2.4300	2.4300	5.3938	5.3938
C3	1.8354	5.2945		3.9065	1.5373	2.5398	2.4069	6.2599	2.1654	2.1654	2.7679	2.7679	4.2026	4.2026	1.0937	1.0937
C4	5.2945	1.8354	3.9065		2.5398	1.5373	6.2599	2.4069	2.7679	2.7679	2.1654	2.1654	1.0937	1.0937	4.2026	4.2026
C5	2.7587	4.1644	1.5373	2.5398		1.5385	3.7515	4.9456	1.0972	1.0972	2.1678	2.1678	2.7775	2.7775	2.1672	2.1672
C6	4.1644	2.7587	2.5398	1.5373	1.5385		4.9456	3.7515	2.1678	2.1678	1.0972	1.0972	2.1672	2.1672	2.7775	2.7775
H7	1.3442	7.7014	2.4069	6.2599	3.7515	4.9456		8.6428	4.0316	4.0316	5.0808	5.0808	6.4431	6.4431	2.6575	2.6575
H8	7.7014	1.3442	6.2599	2.4069	4.9456	3.7515	8.6428		5.0808	5.0808	4.0316	4.0316	2.6575	2.6575	6.4431	6.4431
H9	2.9199	4.4681	2.1654	2.7679	1.0972	2.1678	4.0316	5.0808		1.7697	2.5115	3.0724	3.1104	2.5545	3.0695	2.5046
H10	2.9199	4.4681	2.1654	2.7679	1.0972	2.1678	4.0316	5.0808	1.7697		3.0724	2.5115	2.5545	3.1104	2.5046	3.0695
H11	4.4681	2.9199	2.7679	2.1654	2.1678	1.0972	5.0808	4.0316	2.5115	3.0724		1.7697	3.0695	2.5046	3.1104	2.5545
H12	4.4681	2.9199	2.7679	2.1654	2.1678	1.0972	5.0808	4.0316	3.0724	2.5115	1.7697		2.5046	3.0695	2.5545	3.1104
H13	5.3938	2.4300	4.2026	1.0937	2.7775	2.1672	6.4431	2.6575	3.1104	2.5545	3.0695	2.5046		1.7792	4.3920	4.7387
H14	5.3938	2.4300	4.2026	1.0937	2.7775	2.1672	6.4431	2.6575	2.5545	3.1104	2.5046	3.0695	1.7792		4.7387	4.3920
H15	2.4300	5.3938	1.0937	4.2026	2.1672	2.7775	2.6575	6.4431	3.0695	2.5046	3.1104	2.5545	4.3920	4.7387		1.7792
H16	2.4300	5.3938	1.0937	4.2026	2.1672	2.7775	2.6575	6.4431	2.5046	3.0695	2.5545	3.1104	4.7387	4.3920	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.444	S1	C3	H15	109.495
S1	C3	H16	109.495	S2	C4	C6	109.444
S2	C4	H13	109.495	S2	C4	H14	109.495
C3	S1	H7	97.192	C3	C5	C6	111.333
C3	C5	H9	109.427	C3	C5	H10	109.427
C4	S2	H8	97.192	C4	C6	C5	111.333
C4	C6	H11	109.427	C4	C6	H12	109.427
C5	C3	H15	109.768	C5	C3	H16	109.768
C5	C6	H11	109.532	C5	C6	H12	109.532
C6	C4	H13	109.768	C6	C4	H14	109.768
C6	C5	H9	109.532	C6	C5	H10	109.532
H9	C5	H10	107.508	H11	C6	H12	107.508
H13	C4	H14	108.857	H15	C3	H16	108.857

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

using model chemistry: wB97X-D/3-21G*

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	-0.072
2	S	-0.072
3	C	-0.577
4	C	-0.577
5	C	-0.427
6	C	-0.427
7	H	0.133
8	H	0.133
9	H	0.230
10	H	0.230
11	H	0.230
12	H	0.230
13	H	0.242
14	H	0.242
15	H	0.242
16	H	0.242

	x	y	z
x	10.426	2.242	0.000
y	2.242	13.180	0.000
z	0.000	0.000	7.480

<r²>	535.253
(<r²>)^1/2	23.136

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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