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	hartrees
Energy at 0K	-944.137199
Energy at 298.15K	-944.147723
Nuclear repulsion energy	332.780999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3360	2967	0.00
2	A_g	3330	2940	0.00
3	A_g	3004	2653	0.00
4	A_g	1684	1487	0.00
5	A_g	1666	1471	0.00
6	A_g	1546	1366	0.00
7	A_g	1409	1244	0.00
8	A_g	1207	1066	0.00
9	A_g	1155	1020	0.00
10	A_g	988	872	0.00
11	A_g	913	806	0.00
12	A_g	344	304	0.00
13	A_g	213	188	0.00
14	A_u	3482	3074	7.14
15	A_u	3438	3036	9.27
16	A_u	1421	1254	0.24
17	A_u	1210	1068	0.01
18	A_u	966	853	0.05
19	A_u	784	692	7.06
20	A_u	219	194	24.86
21	A_u	112	99	3.78
22	A_u	58	51	0.96
23	B_g	3467	3061	0.00
24	B_g	3437	3035	0.00
25	B_g	1433	1265	0.00
26	B_g	1369	1209	0.00
27	B_g	1135	1003	0.00
28	B_g	837	739	0.00
29	B_g	216	190	0.00
30	B_g	134	118	0.00
31	B_u	3368	2974	6.41
32	B_u	3329	2940	7.94
33	B_u	3004	2653	43.88
34	B_u	1693	1495	2.51
35	B_u	1674	1478	1.94
36	B_u	1487	1313	15.49
37	B_u	1345	1187	24.73
38	B_u	1156	1021	2.73
39	B_u	1028	908	6.27
40	B_u	865	763	1.06
41	B_u	407	359	2.94
42	B_u	98	86	1.47

Atom	x (Å)	y (Å)	z (Å)
S1	1.475	3.133	0.000
S2	-1.475	-3.133	0.000
C3	1.475	1.310	0.000
C4	-1.475	-1.310	0.000
C5	0.022	0.775	0.000
C6	-0.022	-0.775	0.000
H7	2.828	3.227	0.000
H8	-2.828	-3.227	0.000
H9	-0.510	1.154	0.887
H10	-0.510	1.154	-0.887
H11	0.510	-1.154	0.887
H12	0.510	-1.154	-0.887
H13	-2.000	-0.919	-0.887
H14	-2.000	-0.919	0.887
H15	2.000	0.919	-0.887
H16	2.000	0.919	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9252	1.8224	5.3331	2.7700	4.1841	1.3567	7.6790	2.9393	2.9393	4.4830	4.4830	5.4113	5.4113	2.4419	2.4419
S2	6.9252		5.3331	1.8224	4.1841	2.7700	7.6790	1.3567	4.4830	4.4830	2.9393	2.9393	2.4419	2.4419	5.4113	5.4113
C3	1.8224	5.3331		3.9456	1.5486	2.5663	2.3465	6.2534	2.1792	2.1792	2.7914	2.7914	4.2229	4.2229	1.1028	1.1028
C4	5.3331	1.8224	3.9456		2.5663	1.5486	6.2534	2.3465	2.7914	2.7914	2.1792	2.1792	1.1028	1.1028	4.2229	4.2229
C5	2.7700	4.1841	1.5486	2.5663		1.5497	3.7272	4.9129	1.1013	1.1013	2.1783	2.1783	2.7828	2.7828	2.1731	2.1731
C6	4.1841	2.7700	2.5663	1.5486	1.5497		4.9129	3.7272	2.1783	2.1783	1.1013	1.1013	2.1731	2.1731	2.7828	2.7828
H7	1.3567	7.6790	2.3465	6.2534	3.7272	4.9129		8.5823	4.0281	4.0281	5.0357	5.0357	6.4260	6.4260	2.6076	2.6076
H8	7.6790	1.3567	6.2534	2.3465	4.9129	3.7272	8.5823		5.0357	5.0357	4.0281	4.0281	2.6076	2.6076	6.4260	6.4260
H9	2.9393	4.4830	2.1792	2.7914	1.1013	2.1783	4.0281	5.0357		1.7732	2.5239	3.0845	3.1092	2.5536	3.0825	2.5211
H10	2.9393	4.4830	2.1792	2.7914	1.1013	2.1783	4.0281	5.0357	1.7732		3.0845	2.5239	2.5536	3.1092	2.5211	3.0825
H11	4.4830	2.9393	2.7914	2.1792	2.1783	1.1013	5.0357	4.0281	2.5239	3.0845		1.7732	3.0825	2.5211	3.1092	2.5536
H12	4.4830	2.9393	2.7914	2.1792	2.1783	1.1013	5.0357	4.0281	3.0845	2.5239	1.7732		2.5211	3.0825	2.5536	3.1092
H13	5.4113	2.4419	4.2229	1.1028	2.7828	2.1731	6.4260	2.6076	3.1092	2.5536	3.0825	2.5211		1.7743	4.4026	4.7467
H14	5.4113	2.4419	4.2229	1.1028	2.7828	2.1731	6.4260	2.6076	2.5536	3.1092	2.5211	3.0825	1.7743		4.7467	4.4026
H15	2.4419	5.4113	1.1028	4.2229	2.1731	2.7828	2.6076	6.4260	3.0825	2.5211	3.1092	2.5536	4.4026	4.7467		1.7743
H16	2.4419	5.4113	1.1028	4.2229	2.1731	2.7828	2.6076	6.4260	2.5211	3.0825	2.5536	3.1092	4.7467	4.4026	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	110.248	S1	C3	H15	110.771
S1	C3	H16	110.771	S2	C4	C6	110.248
S2	C4	H13	110.771	S2	C4	H14	110.771
C3	S1	H7	93.994	C3	C5	C6	111.850
C3	C5	H9	109.485	C3	C5	H10	109.485
C4	S2	H8	93.994	C4	C6	C5	111.850
C4	C6	H11	109.485	C4	C6	H12	109.485
C5	C3	H15	108.926	C5	C3	H16	108.926
C5	C6	H11	109.341	C5	C6	H12	109.341
C6	C4	H13	108.926	C6	C4	H14	108.926
C6	C5	H9	109.341	C6	C5	H10	109.341
H9	C5	H10	107.226	H11	C6	H12	107.226
H13	C4	H14	107.115	H15	C3	H16	107.115

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

using model chemistry: B1B95/STO-3G

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	0.077
2	S	0.077
3	C	-0.218
4	C	-0.218
5	C	-0.138
6	C	-0.138
7	H	-0.018
8	H	-0.018
9	H	0.075
10	H	0.075
11	H	0.075
12	H	0.075
13	H	0.074
14	H	0.074
15	H	0.074
16	H	0.074

	x	y	z
x	5.867	1.411	0.000
y	1.411	7.096	0.000
z	0.000	0.000	3.231

<r²>	536.856
(<r²>)^1/2	23.170

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

using model chemistry: B1B95/STO-3G

States and conformations

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