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	hartrees
Energy at 0K	-954.931243
Energy at 298.15K	-954.941850
HF Energy	-954.931243
Nuclear repulsion energy	333.363265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3056	2951	0.00
2	A_g	3021	2916	0.00
3	A_g	2662	2570	0.00
4	A_g	1499	1447	0.00
5	A_g	1495	1443	0.00
6	A_g	1402	1354	0.00
7	A_g	1287	1243	0.00
8	A_g	1103	1065	0.00
9	A_g	1046	1010	0.00
10	A_g	852	822	0.00
11	A_g	747	721	0.00
12	A_g	334	323	0.00
13	A_g	204	197	0.00
14	A_u	3111	3003	43.54
15	A_u	3067	2961	15.92
16	A_u	1326	1280	1.09
17	A_u	1109	1071	4.36
18	A_u	898	867	2.01
19	A_u	754	728	3.87
20	A_u	188	182	34.37
21	A_u	99	95	8.14
22	A_u	53	51	5.57
23	B_g	3107	3000	0.00
24	B_g	3047	2942	0.00
25	B_g	1340	1294	0.00
26	B_g	1261	1217	0.00
27	B_g	1045	1009	0.00
28	B_g	788	761	0.00
29	B_g	185	179	0.00
30	B_g	131	126	0.00
31	B_u	3059	2953	64.67
32	B_u	3028	2924	17.80
33	B_u	2662	2570	19.00
34	B_u	1517	1464	6.19
35	B_u	1491	1440	2.75
36	B_u	1358	1311	42.14
37	B_u	1244	1201	32.50
38	B_u	1045	1009	0.68
39	B_u	881	851	3.10
40	B_u	713	688	5.04
41	B_u	387	374	5.57
42	B_u	101	98	3.55

Atom	x (Å)	y (Å)	z (Å)
S1	1.445	2.776	0.000
S2	-1.445	-2.776	0.000
C3	1.445	1.284	0.000
C4	-1.445	-1.284	0.000
C5	0.001	0.764	0.000
C6	-0.001	-0.764	0.000
H7	2.475	3.045	0.000
H8	-2.475	-3.045	0.000
H9	-0.510	1.120	0.897
H10	-0.510	1.120	-0.897
H11	0.510	-1.120	0.897
H12	0.510	-1.120	-0.897
H13	-1.960	-0.925	-0.879
H14	-1.960	-0.925	0.879
H15	1.960	0.925	-0.879
H16	1.960	0.925	0.879

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.2595	1.4921	4.9839	2.4764	3.8244	1.0643	7.0180	2.7140	2.7140	4.1064	4.1064	5.1051	5.1051	2.1132	2.1132
S2	6.2595		4.9839	1.4921	3.8244	2.4764	7.0180	1.0643	4.1064	4.1064	2.7140	2.7140	2.1132	2.1132	5.1051	5.1051
C3	1.4921	4.9839		3.8663	1.5344	2.5075	2.0399	5.8402	2.1566	2.1566	2.7315	2.7315	4.1526	4.1526	1.0801	1.0801
C4	4.9839	1.4921	3.8663		2.5075	1.5344	5.8402	2.0399	2.7315	2.7315	2.1566	2.1566	1.0801	1.0801	4.1526	4.1526
C5	2.4764	3.8244	1.5344	2.5075		1.5283	3.3646	4.5433	1.0918	1.0918	2.1479	2.1479	2.7333	2.7333	2.1525	2.1525
C6	3.8244	2.4764	2.5075	1.5344	1.5283		4.5433	3.3646	2.1479	2.1479	1.0918	1.0918	2.1525	2.1525	2.7333	2.7333
H7	1.0643	7.0180	2.0399	5.8402	3.3646	4.5433		7.8479	3.6626	3.6626	4.6923	4.6923	6.0164	6.0164	2.3524	2.3524
H8	7.0180	1.0643	5.8402	2.0399	4.5433	3.3646	7.8479		4.6923	4.6923	3.6626	3.6626	2.3524	2.3524	6.0164	6.0164
H9	2.7140	4.1064	2.1566	2.7315	1.0918	2.1479	3.6626	4.6923		1.7934	2.4616	3.0456	3.0722	2.5072	3.0477	2.4771
H10	2.7140	4.1064	2.1566	2.7315	1.0918	2.1479	3.6626	4.6923	1.7934		3.0456	2.4616	2.5072	3.0722	2.4771	3.0477
H11	4.1064	2.7140	2.7315	2.1566	2.1479	1.0918	4.6923	3.6626	2.4616	3.0456		1.7934	3.0477	2.4771	3.0722	2.5072
H12	4.1064	2.7140	2.7315	2.1566	2.1479	1.0918	4.6923	3.6626	3.0456	2.4616	1.7934		2.4771	3.0477	2.5072	3.0722
H13	5.1051	2.1132	4.1526	1.0801	2.7333	2.1525	6.0164	2.3524	3.0722	2.5072	3.0477	2.4771		1.7577	4.3339	4.6768
H14	5.1051	2.1132	4.1526	1.0801	2.7333	2.1525	6.0164	2.3524	2.5072	3.0722	2.4771	3.0477	1.7577		4.6768	4.3339
H15	2.1132	5.1051	1.0801	4.1526	2.1525	2.7333	2.3524	6.0164	3.0477	2.4771	3.0722	2.5072	4.3339	4.6768		1.7577
H16	2.1132	5.1051	1.0801	4.1526	2.1525	2.7333	2.3524	6.0164	2.4771	3.0477	2.5072	3.0722	4.6768	4.3339	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.810	S1	C3	H15	109.440
S1	C3	H16	109.440	S2	C4	C6	109.810
S2	C4	H13	109.440	S2	C4	H14	109.440
C3	S1	H7	104.632	C3	C5	C6	109.917
C3	C5	H9	109.251	C3	C5	H10	109.251
C4	S2	H8	104.632	C4	C6	C5	109.917
C4	C6	H11	109.251	C4	C6	H12	109.251
C5	C3	H15	109.608	C5	C3	H16	109.608
C5	C6	H11	108.990	C5	C6	H12	108.990
C6	C4	H13	109.608	C6	C4	H14	109.608
C6	C5	H9	108.990	C6	C5	H10	108.990
H9	C5	H10	110.431	H11	C6	H12	110.431
H13	C4	H14	108.918	H15	C3	H16	108.918

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

using model chemistry: B3LYP/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	-0.105
2	S	-0.105
3	C	-0.266
4	C	-0.266
5	C	-0.232
6	C	-0.232
7	H	0.078
8	H	0.078
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.142
14	H	0.142
15	H	0.142
16	H	0.142

	x	y	z
x	12.244	2.533	0.000
y	2.533	16.322	0.000
z	0.000	0.000	9.129

<r²>	539.574
(<r²>)^1/2	23.229

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

using model chemistry: B3LYP/TZVP

States and conformations

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