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	hartrees
Energy at 0K	-176.994322
Energy at 298.15K	-177.005203
Nuclear repulsion energy	197.394949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3271	2943	0.00
2	A_g	3218	2896	0.00
3	A_g	2711	2440	0.00
4	A_g	1653	1488	0.00
5	A_g	1640	1476	0.00
6	A_g	1544	1389	0.00
7	A_g	1436	1292	0.00
8	A_g	1187	1069	0.00
9	A_g	1139	1025	0.00
10	A_g	903	813	0.00
11	A_g	773	695	0.00
12	A_g	356	320	0.00
13	A_g	218	196	0.00
14	A_u	3344	3009	81.60
15	A_u	3279	2951	47.07
16	A_u	1448	1303	2.50
17	A_u	1224	1101	1.40
18	A_u	987	888	1.54
19	A_u	824	741	7.02
20	A_u	182	164	54.93
21	A_u	107	97	23.66
22	A_u	57	51	9.65
23	B_g	3341	3007	0.00
24	B_g	3258	2932	0.00
25	B_g	1457	1311	0.00
26	B_g	1388	1249	0.00
27	B_g	1160	1044	0.00
28	B_g	864	778	0.00
29	B_g	176	158	0.00
30	B_g	137	124	0.00
31	B_u	3272	2944	91.76
32	B_u	3221	2899	46.18
33	B_u	2711	2440	74.52
34	B_u	1663	1496	8.86
35	B_u	1638	1474	7.15
36	B_u	1501	1351	58.97
37	B_u	1391	1252	32.27
38	B_u	1129	1016	1.50
39	B_u	937	844	13.35
40	B_u	732	659	15.32
41	B_u	414	372	12.71
42	B_u	108	97	5.64

Atom	x (Å)	y (Å)	z (Å)
S1	1.350	3.215	0.000
S2	-1.350	-3.215	0.000
C3	1.426	1.330	0.000
C4	-1.426	-1.330	0.000
C5	0.000	0.770	0.000
C6	0.000	-0.770	0.000
H7	2.677	3.479	0.000
H8	-2.677	-3.479	0.000
H9	-0.531	1.136	0.873
H10	-0.531	1.136	-0.873
H11	0.531	-1.136	0.873
H12	0.531	-1.136	-0.873
H13	-1.965	-1.015	-0.880
H14	-1.965	-1.015	0.880
H15	1.965	1.015	-0.880
H16	1.965	1.015	0.880

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9748	1.8866	5.3263	2.7933	4.2081	1.3525	7.8120	2.9367	2.9367	4.5129	4.5129	5.4466	5.4466	2.4481	2.4481
S2	6.9748		5.3263	1.8866	4.2081	2.7933	7.8120	1.3525	4.5129	4.5129	2.9367	2.9367	2.4481	2.4481	5.4466	5.4466
C3	1.8866	5.3263		3.9001	1.5319	2.5387	2.4860	6.3212	2.1512	2.1512	2.7649	2.7649	4.2161	4.2161	1.0791	1.0791
C4	5.3263	1.8866	3.9001		2.5387	1.5319	6.3212	2.4860	2.7649	2.7649	2.1512	2.1512	1.0791	1.0791	4.2161	4.2161
C5	2.7933	4.2081	1.5319	2.5387		1.5403	3.8081	5.0217	1.0848	1.0848	2.1624	2.1624	2.7971	2.7971	2.1671	2.1671
C6	4.2081	2.7933	2.5387	1.5319	1.5403		5.0217	3.8081	2.1624	2.1624	1.0848	1.0848	2.1671	2.1671	2.7971	2.7971
H7	1.3525	7.8120	2.4860	6.3212	3.8081	5.0217		8.7787	4.0668	4.0668	5.1634	5.1634	6.5206	6.5206	2.7109	2.7109
H8	7.8120	1.3525	6.3212	2.4860	5.0217	3.8081	8.7787		5.1634	5.1634	4.0668	4.0668	2.7109	2.7109	6.5206	6.5206
H9	2.9367	4.5129	2.1512	2.7649	1.0848	2.1624	4.0668	5.1634		1.7451	2.5076	3.0550	3.1235	2.5855	3.0522	2.4989
H10	2.9367	4.5129	2.1512	2.7649	1.0848	2.1624	4.0668	5.1634	1.7451		3.0550	2.5076	2.5855	3.1235	2.4989	3.0522
H11	4.5129	2.9367	2.7649	2.1512	2.1624	1.0848	5.1634	4.0668	2.5076	3.0550		1.7451	3.0522	2.4989	3.1235	2.5855
H12	4.5129	2.9367	2.7649	2.1512	2.1624	1.0848	5.1634	4.0668	3.0550	2.5076	1.7451		2.4989	3.0522	2.5855	3.1235
H13	5.4466	2.4481	4.2161	1.0791	2.7971	2.1671	6.5206	2.7109	3.1235	2.5855	3.0522	2.4989		1.7599	4.4239	4.7611
H14	5.4466	2.4481	4.2161	1.0791	2.7971	2.1671	6.5206	2.7109	2.5855	3.1235	2.4989	3.0522	1.7599		4.7611	4.4239
H15	2.4481	5.4466	1.0791	4.2161	2.1671	2.7971	2.7109	6.5206	3.0522	2.4989	3.1235	2.5855	4.4239	4.7611		1.7599
H16	2.4481	5.4466	1.0791	4.2161	2.1671	2.7971	2.7109	6.5206	2.4989	3.0522	2.5855	3.1235	4.7611	4.4239	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.150	S1	C3	H15	108.164
S1	C3	H16	108.164	S2	C4	C6	109.150
S2	C4	H13	108.164	S2	C4	H14	108.164
C3	S1	H7	98.927	C3	C5	C6	111.445
C3	C5	H9	109.399	C3	C5	H10	109.399
C4	S2	H8	98.927	C4	C6	C5	111.445
C4	C6	H11	109.399	C4	C6	H12	109.399
C5	C3	H15	111.007	C5	C3	H16	111.007
C5	C6	H11	109.703	C5	C6	H12	109.703
C6	C4	H13	111.007	C6	C4	H14	111.007
C6	C5	H9	109.703	C6	C5	H10	109.703
H9	C5	H10	107.091	H11	C6	H12	107.091
H13	C4	H14	109.262	H15	C3	H16	109.262

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

using model chemistry: HF/LANL2DZ

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	-0.030
2	S	-0.030
3	C	-0.597
4	C	-0.597
5	C	-0.219
6	C	-0.219
7	H	0.061
8	H	0.061
9	H	0.175
10	H	0.175
11	H	0.175
12	H	0.175
13	H	0.217
14	H	0.217
15	H	0.217
16	H	0.217

	x	y	z
x	10.347	2.164	0.000
y	2.164	14.787	0.000
z	0.000	0.000	6.046

<r²>	304.443
(<r²>)^1/2	17.448

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

using model chemistry: HF/LANL2DZ

States and conformations

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