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	hartrees
Energy at 0K	-48.693899
Energy at 298.15K	-48.704339
Nuclear repulsion energy	127.956459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3100	2969	0.00
2	A_g	3074	2944	0.00
3	A_g	2504	2397	0.00
4	A_g	1503	1439	0.00
5	A_g	1488	1425	0.00
6	A_g	1397	1338	0.00
7	A_g	1291	1237	0.00
8	A_g	1119	1072	0.00
9	A_g	1078	1032	0.00
10	A_g	828	793	0.00
11	A_g	740	709	0.00
12	A_g	322	308	0.00
13	A_g	194	186	0.00
14	A_u	3183	3048	112.47
15	A_u	3144	3010	25.46
16	A_u	1311	1255	1.22
17	A_u	1101	1055	5.54
18	A_u	897	859	8.15
19	A_u	757	725	15.26
20	A_u	180	172	60.66
21	A_u	94	90	13.19
22	A_u	51	48	6.78
23	B_g	3178	3043	0.00
24	B_g	3121	2989	0.00
25	B_g	1321	1265	0.00
26	B_g	1245	1192	0.00
27	B_g	1037	992	0.00
28	B_g	791	757	0.00
29	B_g	176	169	0.00
30	B_g	128	122	0.00
31	B_u	3102	2970	95.69
32	B_u	3080	2949	31.43
33	B_u	2503	2397	133.73
34	B_u	1516	1451	11.37
35	B_u	1485	1422	6.27
36	B_u	1352	1294	61.30
37	B_u	1253	1199	26.33
38	B_u	1077	1031	2.14
39	B_u	856	820	9.14
40	B_u	702	672	6.74
41	B_u	371	355	9.31
42	B_u	92	88	5.02

Atom	x (Å)	y (Å)	z (Å)
S1	1.498	3.165	0.000
S2	-1.498	-3.165	0.000
C3	1.498	1.264	0.000
C4	-1.498	-1.264	0.000
C5	0.036	0.774	0.000
C6	-0.036	-0.774	0.000
H7	2.877	3.329	0.000
H8	-2.877	-3.329	0.000
H9	-0.484	1.173	0.888
H10	-0.484	1.173	-0.888
H11	0.484	-1.173	0.888
H12	0.484	-1.173	-0.888
H13	-2.029	-0.914	-0.897
H14	-2.029	-0.914	0.897
H15	2.029	0.914	-0.897
H16	2.029	0.914	0.897

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0031	1.9005	5.3474	2.8021	4.2275	1.3892	7.8304	2.9471	2.9471	4.5422	4.5422	5.4659	5.4659	2.4811	2.4811
S2	7.0031		5.3474	1.9005	4.2275	2.8021	7.8304	1.3892	4.5422	4.5422	2.9471	2.9471	2.4811	2.4811	5.4659	5.4659
C3	1.9005	5.3474		3.9205	1.5417	2.5515	2.4830	6.3437	2.1736	2.1736	2.7849	2.7849	4.2409	4.2409	1.1001	1.1001
C4	5.3474	1.9005	3.9205		2.5515	1.5417	6.3437	2.4830	2.7849	2.7849	2.1736	2.1736	1.1001	1.1001	4.2409	4.2409
C5	2.8021	4.2275	1.5417	2.5515		1.5503	3.8208	5.0325	1.1033	1.1033	2.1862	2.1862	2.8139	2.8139	2.1896	2.1896
C6	4.2275	2.8021	2.5515	1.5417	1.5503		5.0325	3.8208	2.1862	2.1862	1.1033	1.1033	2.1896	2.1896	2.8139	2.8139
H7	1.3892	7.8304	2.4830	6.3437	3.8208	5.0325		8.8003	4.0911	4.0911	5.1750	5.1750	6.5478	6.5478	2.7129	2.7129
H8	7.8304	1.3892	6.3437	2.4830	5.0325	3.8208	8.8003		5.1750	5.1750	4.0911	4.0911	2.7129	2.7129	6.5478	6.5478
H9	2.9471	4.5422	2.1736	2.7849	1.1033	2.1862	4.0911	5.1750		1.7751	2.5375	3.0968	3.1503	2.5958	3.0931	2.5261
H10	2.9471	4.5422	2.1736	2.7849	1.1033	2.1862	4.0911	5.1750	1.7751		3.0968	2.5375	2.5958	3.1503	2.5261	3.0931
H11	4.5422	2.9471	2.7849	2.1736	2.1862	1.1033	5.1750	4.0911	2.5375	3.0968		1.7751	3.0931	2.5261	3.1503	2.5958
H12	4.5422	2.9471	2.7849	2.1736	2.1862	1.1033	5.1750	4.0911	3.0968	2.5375	1.7751		2.5261	3.0931	2.5958	3.1503
H13	5.4659	2.4811	4.2409	1.1001	2.8139	2.1896	6.5478	2.7129	3.1503	2.5958	3.0931	2.5261		1.7949	4.4496	4.7980
H14	5.4659	2.4811	4.2409	1.1001	2.8139	2.1896	6.5478	2.7129	2.5958	3.1503	2.5261	3.0931	1.7949		4.7980	4.4496
H15	2.4811	5.4659	1.1001	4.2409	2.1896	2.8139	2.7129	6.5478	3.0931	2.5261	3.1503	2.5958	4.4496	4.7980		1.7949
H16	2.4811	5.4659	1.1001	4.2409	2.1896	2.8139	2.7129	6.5478	2.5261	3.0931	2.5958	3.1503	4.7980	4.4496	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.540	S1	C3	H15	108.598
S1	C3	H16	108.598	S2	C4	C6	108.540
S2	C4	H13	108.598	S2	C4	H14	108.598
C3	S1	H7	96.780	C3	C5	C6	111.219
C3	C5	H9	109.411	C3	C5	H10	109.411
C4	S2	H8	96.780	C4	C6	C5	111.219
C4	C6	H11	109.411	C4	C6	H12	109.411
C5	C3	H15	110.853	C5	C3	H16	110.853
C5	C6	H11	109.799	C5	C6	H12	109.799
C6	C4	H13	110.853	C6	C4	H14	110.853
C6	C5	H9	109.799	C6	C5	H10	109.799
H9	C5	H10	107.110	H11	C6	H12	107.110
H13	C4	H14	109.336	H15	C3	H16	109.336

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

using model chemistry: B1B95/CEP-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	0.017
2	S	0.017
3	C	-0.489
4	C	-0.489
5	C	-0.193
6	C	-0.193
7	H	0.040
8	H	0.040
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.179
14	H	0.179
15	H	0.179
16	H	0.179

	x	y	z
x	10.821	2.463	0.000
y	2.463	15.261	0.000
z	0.000	0.000	6.343

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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