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	hartrees
Energy at 0K	-954.797983
Energy at 298.15K	-954.808769
Nuclear repulsion energy	335.715518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3079	2945	0.00
2	A_g	3049	2916	0.00
3	A_g	2734	2615	0.00
4	A_g	1492	1427	0.00
5	A_g	1488	1423	0.00
6	A_g	1401	1340	0.00
7	A_g	1280	1225	0.00
8	A_g	1117	1068	0.00
9	A_g	1071	1024	0.00
10	A_g	860	822	0.00
11	A_g	776	742	0.00
12	A_g	330	316	0.00
13	A_g	203	194	0.00
14	A_u	3141	3005	34.62
15	A_u	3106	2971	14.45
16	A_u	1316	1259	1.51
17	A_u	1109	1061	4.99
18	A_u	894	855	2.11
19	A_u	744	712	3.82
20	A_u	249	239	43.76
21	A_u	107	103	3.18
22	A_u	54	52	4.49
23	B_g	3138	3002	0.00
24	B_g	3087	2953	0.00
25	B_g	1329	1271	0.00
26	B_g	1253	1199	0.00
27	B_g	1046	1001	0.00
28	B_g	781	747	0.00
29	B_g	247	237	0.00
30	B_g	137	131	0.00
31	B_u	3080	2946	62.30
32	B_u	3056	2923	18.99
33	B_u	2733	2615	23.72
34	B_u	1506	1440	6.03
35	B_u	1484	1420	3.75
36	B_u	1350	1291	51.31
37	B_u	1231	1178	27.71
38	B_u	1065	1019	0.30
39	B_u	892	853	4.04
40	B_u	739	706	3.67
41	B_u	385	368	5.57
42	B_u	96	92	4.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.473	3.092	0.000
S2	-1.473	-3.092	0.000
C3	1.473	1.264	0.000
C4	-1.473	-1.264	0.000
C5	0.036	0.762	0.000
C6	-0.036	-0.762	0.000
H7	2.806	3.253	0.000
H8	-2.806	-3.253	0.000
H9	-0.486	1.157	0.879
H10	-0.486	1.157	-0.879
H11	0.486	-1.157	0.879
H12	0.486	-1.157	-0.879
H13	-1.998	-0.901	-0.887
H14	-1.998	-0.901	0.887
H15	1.998	0.901	-0.887
H16	1.998	0.901	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8492	1.8277	5.2582	2.7369	4.1389	1.3431	7.6531	2.8903	2.8903	4.4494	4.4494	5.3644	5.3644	2.4208	2.4208
S2	6.8492		5.2582	1.8277	4.1389	2.7369	7.6531	1.3431	4.4494	4.4494	2.8903	2.8903	2.4208	2.4208	5.3644	5.3644
C3	1.8277	5.2582		3.8817	1.5220	2.5263	2.3949	6.2222	2.1497	2.1497	2.7582	2.7582	4.1859	4.1859	1.0926	1.0926
C4	5.2582	1.8277	3.8817		2.5263	1.5220	6.2222	2.3949	2.7582	2.7582	2.1497	2.1497	1.0926	1.0926	4.1859	4.1859
C5	2.7369	4.1389	1.5220	2.5263		1.5265	3.7255	4.9197	1.0959	1.0959	2.1585	2.1585	2.7732	2.7732	2.1578	2.1578
C6	4.1389	2.7369	2.5263	1.5220	1.5265		4.9197	3.7255	2.1585	2.1585	1.0959	1.0959	2.1578	2.1578	2.7732	2.7732
H7	1.3431	7.6531	2.3949	6.2222	3.7255	4.9197		8.5928	4.0008	4.0008	5.0603	5.0603	6.4131	6.4131	2.6405	2.6405
H8	7.6531	1.3431	6.2222	2.3949	4.9197	3.7255	8.5928		5.0603	5.0603	4.0008	4.0008	2.6405	2.6405	6.4131	6.4131
H9	2.8903	4.4494	2.1497	2.7582	1.0959	2.1585	4.0008	5.0603		1.7587	2.5093	3.0642	3.1050	2.5539	3.0585	2.4970
H10	2.8903	4.4494	2.1497	2.7582	1.0959	2.1585	4.0008	5.0603	1.7587		3.0642	2.5093	2.5539	3.1050	2.4970	3.0585
H11	4.4494	2.8903	2.7582	2.1497	2.1585	1.0959	5.0603	4.0008	2.5093	3.0642		1.7587	3.0585	2.4970	3.1050	2.5539
H12	4.4494	2.8903	2.7582	2.1497	2.1585	1.0959	5.0603	4.0008	3.0642	2.5093	1.7587		2.4970	3.0585	2.5539	3.1050
H13	5.3644	2.4208	4.1859	1.0926	2.7732	2.1578	6.4131	2.6405	3.1050	2.5539	3.0585	2.4970		1.7735	4.3838	4.7290
H14	5.3644	2.4208	4.1859	1.0926	2.7732	2.1578	6.4131	2.6405	2.5539	3.1050	2.4970	3.0585	1.7735		4.7290	4.3838
H15	2.4208	5.3644	1.0926	4.1859	2.1578	2.7732	2.6405	6.4131	3.0585	2.4970	3.1050	2.5539	4.3838	4.7290		1.7735
H16	2.4208	5.3644	1.0926	4.1859	2.1578	2.7732	2.6405	6.4131	2.4970	3.0585	2.5539	3.1050	4.7290	4.3838	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.241	S1	C3	H15	109.392
S1	C3	H16	109.392	S2	C4	C6	109.241
S2	C4	H13	109.392	S2	C4	H14	109.392
C3	S1	H7	96.914	C3	C5	C6	111.933
C3	C5	H9	109.322	C3	C5	H10	109.322
C4	S2	H8	96.914	C4	C6	C5	111.933
C4	C6	H11	109.322	C4	C6	H12	109.322
C5	C3	H15	110.149	C5	C3	H16	110.149
C5	C6	H11	109.700	C5	C6	H12	109.700
C6	C4	H13	110.149	C6	C4	H14	110.149
C6	C5	H9	109.700	C6	C5	H10	109.700
H9	C5	H10	106.724	H11	C6	H12	106.724
H13	C4	H14	108.501	H15	C3	H16	108.501

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

using model chemistry: B1B95/6-31+G**

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	-0.504
4	C	-0.504
5	C	-0.194
6	C	-0.194
7	H	0.070
8	H	0.070
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.193
14	H	0.193
15	H	0.193
16	H	0.193

	x	y	z
x	12.048	2.291	0.000
y	2.291	15.768	0.000
z	0.000	0.000	10.550

<r²>	531.200
(<r²>)^1/2	23.048

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

using model chemistry: B1B95/6-31+G**

States and conformations

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