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	hartrees
Energy at 0K	-952.311725
Energy at 298.15K	-952.322752
HF Energy	-952.311725
Nuclear repulsion energy	335.508701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	2915	0.00
2	A_g	3206	2881	0.00
3	A_g	2911	2616	0.00
4	A_g	1642	1475	0.00
5	A_g	1640	1474	0.00
6	A_g	1559	1401	0.00
7	A_g	1426	1281	0.00
8	A_g	1197	1075	0.00
9	A_g	1126	1012	0.00
10	A_g	944	848	0.00
11	A_g	829	745	0.00
12	A_g	360	323	0.00
13	A_g	223	200	0.00
14	A_u	3300	2965	62.98
15	A_u	3253	2923	24.11
16	A_u	1448	1301	1.34
17	A_u	1219	1096	2.70
18	A_u	978	878	1.44
19	A_u	797	716	2.52
20	A_u	207	186	38.38
21	A_u	109	98	14.01
22	A_u	59	53	7.58
23	B_g	3296	2961	0.00
24	B_g	3233	2905	0.00
25	B_g	1461	1313	0.00
26	B_g	1380	1240	0.00
27	B_g	1155	1038	0.00
28	B_g	845	760	0.00
29	B_g	202	181	0.00
30	B_g	144	129	0.00
31	B_u	3246	2916	79.71
32	B_u	3210	2884	27.14
33	B_u	2911	2615	53.39
34	B_u	1655	1487	3.09
35	B_u	1638	1471	5.43
36	B_u	1502	1350	57.03
37	B_u	1366	1227	41.42
38	B_u	1127	1012	2.49
39	B_u	982	883	6.89
40	B_u	787	707	8.96
41	B_u	422	379	6.23
42	B_u	109	98	4.23

Atom	x (Å)	y (Å)	z (Å)
S1	1.464	3.109	0.000
S2	-1.464	-3.109	0.000
C3	1.464	1.282	0.000
C4	-1.464	-1.282	0.000
C5	0.026	0.765	0.000
C6	-0.026	-0.765	0.000
H7	2.778	3.290	0.000
H8	-2.778	-3.290	0.000
H9	-0.494	1.150	0.873
H10	-0.494	1.150	-0.873
H11	0.494	-1.150	0.873
H12	0.494	-1.150	-0.873
H13	-1.989	-0.928	-0.878
H14	-1.989	-0.928	0.878
H15	1.989	0.928	-0.878
H16	1.989	0.928	0.878

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8733	1.8269	5.2782	2.7498	4.1512	1.3267	7.6779	2.9043	2.9043	4.4543	4.4543	5.3849	5.3849	2.4089	2.4089
S2	6.8733		5.2782	1.8269	4.1512	2.7498	7.6779	1.3267	4.4543	4.4543	2.9043	2.9043	2.4089	2.4089	5.3849	5.3849
C3	1.8269	5.2782		3.8924	1.5278	2.5325	2.3997	6.2374	2.1478	2.1478	2.7600	2.7600	4.1931	4.1931	1.0824	1.0824
C4	5.2782	1.8269	3.8924		2.5325	1.5278	6.2374	2.3997	2.7600	2.7600	2.1478	2.1478	1.0824	1.0824	4.1931	4.1931
C5	2.7498	4.1512	1.5278	2.5325		1.5313	3.7348	4.9308	1.0864	1.0864	2.1557	2.1557	2.7751	2.7751	2.1563	2.1563
C6	4.1512	2.7498	2.5325	1.5278	1.5313		4.9308	3.7348	2.1557	2.1557	1.0864	1.0864	2.1563	2.1563	2.7751	2.7751
H7	1.3267	7.6779	2.3997	6.2374	3.7348	4.9308		8.6126	4.0064	4.0064	5.0688	5.0688	6.4261	6.4261	2.6404	2.6404
H8	7.6779	1.3267	6.2374	2.3997	4.9308	3.7348	8.6126		5.0688	5.0688	4.0064	4.0064	2.6404	2.6404	6.4261	6.4261
H9	2.9043	4.4543	2.1478	2.7600	1.0864	2.1557	4.0064	5.0688		1.7455	2.5027	3.0512	3.1013	2.5601	3.0462	2.4930
H10	2.9043	4.4543	2.1478	2.7600	1.0864	2.1557	4.0064	5.0688	1.7455		3.0512	2.5027	2.5601	3.1013	2.4930	3.0462
H11	4.4543	2.9043	2.7600	2.1478	2.1557	1.0864	5.0688	4.0064	2.5027	3.0512		1.7455	3.0462	2.4930	3.1013	2.5601
H12	4.4543	2.9043	2.7600	2.1478	2.1557	1.0864	5.0688	4.0064	3.0512	2.5027	1.7455		2.4930	3.0462	2.5601	3.1013
H13	5.3849	2.4089	4.1931	1.0824	2.7751	2.1563	6.4261	2.6404	3.1013	2.5601	3.0462	2.4930		1.7556	4.3903	4.7283
H14	5.3849	2.4089	4.1931	1.0824	2.7751	2.1563	6.4261	2.6404	2.5601	3.1013	2.4930	3.0462	1.7556		4.7283	4.3903
H15	2.4089	5.3849	1.0824	4.1931	2.1563	2.7751	2.6404	6.4261	3.0462	2.4930	3.1013	2.5601	4.3903	4.7283		1.7556
H16	2.4089	5.3849	1.0824	4.1931	2.1563	2.7751	2.6404	6.4261	2.4930	3.0462	2.5601	3.1013	4.7283	4.3903	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.785	S1	C3	H15	109.090
S1	C3	H16	109.090	S2	C4	C6	109.785
S2	C4	H13	109.090	S2	C4	H14	109.090
C3	S1	H7	97.841	C3	C5	C6	111.760
C3	C5	H9	109.325	C3	C5	H10	109.325
C4	S2	H8	97.841	C4	C6	C5	111.760
C4	C6	H11	109.325	C4	C6	H12	109.325
C5	C3	H15	110.234	C5	C3	H16	110.234
C5	C6	H11	109.706	C5	C6	H12	109.706
C6	C4	H13	110.234	C6	C4	H14	110.234
C6	C5	H9	109.706	C6	C5	H10	109.706
H9	C5	H10	106.895	H11	C6	H12	106.895
H13	C4	H14	108.376	H15	C3	H16	108.376

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

using model chemistry: HF/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	-0.059
2	S	-0.059
3	C	-0.458
4	C	-0.458
5	C	-0.326
6	C	-0.326
7	H	0.089
8	H	0.089
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.196
14	H	0.196
15	H	0.196
16	H	0.196

	x	y	z
x	10.447	2.161	0.000
y	2.161	13.469	0.000
z	0.000	0.000	8.074

<r²>	534.599
(<r²>)^1/2	23.121

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

using model chemistry: HF/6-31G*

States and conformations

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