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	hartrees
Energy at 0K	-947.758221
Energy at 298.15K	-947.769270
Nuclear repulsion energy	334.712947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	2921	0.00
2	A_g	3209	2896	0.00
3	A_g	2890	2609	0.00
4	A_g	1656	1495	0.00
5	A_g	1652	1491	0.00
6	A_g	1523	1374	0.00
7	A_g	1439	1299	0.00
8	A_g	1173	1058	0.00
9	A_g	1085	979	0.00
10	A_g	935	844	0.00
11	A_g	809	730	0.00
12	A_g	360	325	0.00
13	A_g	225	203	0.00
14	A_u	3295	2974	42.97
15	A_u	3257	2940	7.00
16	A_u	1469	1326	1.29
17	A_u	1249	1127	2.34
18	A_u	986	890	2.24
19	A_u	809	730	6.19
20	A_u	208	187	40.45
21	A_u	110	100	15.08
22	A_u	59	53	6.18
23	B_g	3288	2968	0.00
24	B_g	3237	2922	0.00
25	B_g	1479	1335	0.00
26	B_g	1396	1260	0.00
27	B_g	1160	1047	0.00
28	B_g	857	774	0.00
29	B_g	201	181	0.00
30	B_g	144	130	0.00
31	B_u	3238	2923	57.99
32	B_u	3214	2901	11.17
33	B_u	2890	2608	35.65
34	B_u	1669	1506	10.56
35	B_u	1648	1487	9.49
36	B_u	1497	1352	40.44
37	B_u	1394	1258	24.90
38	B_u	1100	993	6.15
39	B_u	965	871	2.23
40	B_u	770	695	5.64
41	B_u	426	385	6.56
42	B_u	111	100	3.81

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	3.151	0.000
S2	-1.389	-3.151	0.000
C3	1.439	1.323	0.000
C4	-1.439	-1.323	0.000
C5	0.000	0.770	0.000
C6	0.000	-0.770	0.000
H7	2.698	3.366	0.000
H8	-2.698	-3.366	0.000
H9	-0.524	1.135	0.877
H10	-0.524	1.135	-0.877
H11	0.524	-1.135	0.877
H12	0.524	-1.135	-0.877
H13	-1.963	-0.978	-0.880
H14	-1.963	-0.978	0.880
H15	1.963	0.978	-0.880
H16	1.963	0.978	0.880

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8874	1.8291	5.2925	2.7562	4.1603	1.3272	7.6932	2.9145	2.9145	4.4593	4.4593	5.3904	5.3904	2.4143	2.4143
S2	6.8874		5.2925	1.8291	4.1603	2.7562	7.6932	1.3272	4.4593	4.4593	2.9145	2.9145	2.4143	2.4143	5.3904	5.3904
C3	1.8291	5.2925		3.9085	1.5409	2.5399	2.4008	6.2532	2.1579	2.1579	2.7647	2.7647	4.1996	4.1996	1.0811	1.0811
C4	5.2925	1.8291	3.9085		2.5399	1.5409	6.2532	2.4008	2.7647	2.7647	2.1579	2.1579	1.0811	1.0811	4.1996	4.1996
C5	2.7562	4.1603	1.5409	2.5399		1.5409	3.7444	4.9392	1.0845	1.0845	2.1618	2.1618	2.7720	2.7720	2.1612	2.1612
C6	4.1603	2.7562	2.5399	1.5409	1.5409		4.9392	3.7444	2.1618	2.1618	1.0845	1.0845	2.1612	2.1612	2.7720	2.7720
H7	1.3272	7.6932	2.4008	6.2532	3.7444	4.9392		8.6288	4.0168	4.0168	5.0750	5.0750	6.4323	6.4323	2.6498	2.6498
H8	7.6932	1.3272	6.2532	2.4008	4.9392	3.7444	8.6288		5.0750	5.0750	4.0168	4.0168	2.6498	2.6498	6.4323	6.4323
H9	2.9145	4.4593	2.1579	2.7647	1.0845	2.1618	4.0168	5.0750		1.7532	2.5001	3.0536	3.1013	2.5558	3.0491	2.4923
H10	2.9145	4.4593	2.1579	2.7647	1.0845	2.1618	4.0168	5.0750	1.7532		3.0536	2.5001	2.5558	3.1013	2.4923	3.0491
H11	4.4593	2.9145	2.7647	2.1579	2.1618	1.0845	5.0750	4.0168	2.5001	3.0536		1.7532	3.0491	2.4923	3.1013	2.5558
H12	4.4593	2.9145	2.7647	2.1579	2.1618	1.0845	5.0750	4.0168	3.0536	2.5001	1.7532		2.4923	3.0491	2.5558	3.1013
H13	5.3904	2.4143	4.1996	1.0811	2.7720	2.1612	6.4323	2.6498	3.1013	2.5558	3.0491	2.4923		1.7601	4.3860	4.7260
H14	5.3904	2.4143	4.1996	1.0811	2.7720	2.1612	6.4323	2.6498	2.5558	3.1013	2.4923	3.0491	1.7601		4.7260	4.3860
H15	2.4143	5.3904	1.0811	4.1996	2.1612	2.7720	2.6498	6.4323	3.0491	2.4923	3.1013	2.5558	4.3860	4.7260		1.7601
H16	2.4143	5.3904	1.0811	4.1996	2.1612	2.7720	2.6498	6.4323	2.4923	3.0491	2.5558	3.1013	4.7260	4.3860	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.446	S1	C3	H15	109.410
S1	C3	H16	109.410	S2	C4	C6	109.446
S2	C4	H13	109.410	S2	C4	H14	109.410
C3	S1	H7	97.774	C3	C5	C6	111.004
C3	C5	H9	109.326	C3	C5	H10	109.326
C4	S2	H8	97.774	C4	C6	C5	111.004
C4	C6	H11	109.326	C4	C6	H12	109.326
C5	C3	H15	109.786	C5	C3	H16	109.786
C5	C6	H11	109.630	C5	C6	H12	109.630
C6	C4	H13	109.786	C6	C4	H14	109.786
C6	C5	H9	109.630	C6	C5	H10	109.630
H9	C5	H10	107.864	H11	C6	H12	107.864
H13	C4	H14	108.988	H15	C3	H16	108.988

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

using model chemistry: HF/3-21G*

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	CHELPG
1	S	-0.050	-0.375
2	S	-0.050	-0.375
3	C	-0.576	-0.097
4	C	-0.576	-0.097
5	C	-0.430	-0.027
6	C	-0.430	-0.027
7	H	0.118	0.215
8	H	0.118	0.215
9	H	0.230	0.070
10	H	0.230	0.070
11	H	0.230	0.070
12	H	0.230	0.070
13	H	0.239	0.073
14	H	0.239	0.073
15	H	0.239	0.073
16	H	0.239	0.073

	x	y	z
x	10.091	2.187	0.000
y	2.187	13.197	0.000
z	0.000	0.000	7.358

<r²>	536.844
(<r²>)^1/2	23.170

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

using model chemistry: HF/3-21G*

States and conformations

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