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	hartrees
Energy at 0K	-47.643624
Energy at 298.15K	-47.654595
Nuclear repulsion energy	129.671388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	2930	0.00
2	A_g	3230	2901	0.00
3	A_g	2893	2598	0.00
4	A_g	1628	1462	0.00
5	A_g	1625	1459	0.00
6	A_g	1553	1395	0.00
7	A_g	1404	1260	0.00
8	A_g	1193	1071	0.00
9	A_g	1126	1011	0.00
10	A_g	939	843	0.00
11	A_g	826	741	0.00
12	A_g	355	319	0.00
13	A_g	220	197	0.00
14	A_u	3327	2988	133.82
15	A_u	3282	2947	39.74
16	A_u	1431	1285	1.95
17	A_u	1200	1078	3.53
18	A_u	955	858	2.16
19	A_u	778	699	2.57
20	A_u	212	190	46.24
21	A_u	106	96	13.54
22	A_u	57	51	8.24
23	B_g	3322	2983	0.00
24	B_g	3262	2929	0.00
25	B_g	1448	1300	0.00
26	B_g	1355	1217	0.00
27	B_g	1124	1009	0.00
28	B_g	827	742	0.00
29	B_g	207	186	0.00
30	B_g	140	125	0.00
31	B_u	3264	2931	125.87
32	B_u	3231	2902	51.79
33	B_u	2893	2598	52.39
34	B_u	1638	1471	2.57
35	B_u	1623	1457	3.79
36	B_u	1486	1334	58.93
37	B_u	1342	1205	51.57
38	B_u	1125	1010	1.56
39	B_u	977	877	8.18
40	B_u	783	703	11.00
41	B_u	416	373	6.17
42	B_u	108	97	4.18

Atom	x (Å)	y (Å)	z (Å)
S1	1.365	3.172	0.000
S2	-1.365	-3.172	0.000
C3	1.431	1.336	0.000
C4	-1.431	-1.336	0.000
C5	0.000	0.771	0.000
C6	0.000	-0.771	0.000
H7	2.682	3.400	0.000
H8	-2.682	-3.400	0.000
H9	-0.534	1.139	0.878
H10	-0.534	1.139	-0.878
H11	0.534	-1.139	0.878
H12	0.534	-1.139	-0.878
H13	-1.970	-1.002	-0.884
H14	-1.970	-1.002	0.884
H15	1.970	1.002	-0.884
H16	1.970	1.002	0.884

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9059	1.8375	5.3039	2.7616	4.1723	1.3375	7.7184	2.9167	2.9167	4.4773	4.4773	5.4145	5.4145	2.4201	2.4201
S2	6.9059		5.3039	1.8375	4.1723	2.7616	7.7184	1.3375	4.4773	4.4773	2.9167	2.9167	2.4201	2.4201	5.4145	5.4145
C3	1.8375	5.3039		3.9147	1.5383	2.5465	2.4145	6.2729	2.1610	2.1610	2.7750	2.7750	4.2199	4.2199	1.0877	1.0877
C4	5.3039	1.8375	3.9147		2.5465	1.5383	6.2729	2.4145	2.7750	2.7750	2.1610	2.1610	1.0877	1.0877	4.2199	4.2199
C5	2.7616	4.1723	1.5383	2.5465		1.5419	3.7563	4.9594	1.0917	1.0917	2.1691	2.1691	2.7934	2.7934	2.1712	2.1712
C6	4.1723	2.7616	2.5465	1.5383	1.5419		4.9594	3.7563	2.1691	2.1691	1.0917	1.0917	2.1712	2.1712	2.7934	2.7934
H7	1.3375	7.7184	2.4145	6.2729	3.7563	4.9594		8.6622	4.0285	4.0285	5.0986	5.0986	6.4654	6.4654	2.6539	2.6539
H8	7.7184	1.3375	6.2729	2.4145	4.9594	3.7563	8.6622		5.0986	5.0986	4.0285	4.0285	2.6539	2.6539	6.4654	6.4654
H9	2.9167	4.4773	2.1610	2.7750	1.0917	2.1691	4.0285	5.0986		1.7564	2.5161	3.0685	3.1226	2.5778	3.0645	2.5072
H10	2.9167	4.4773	2.1610	2.7750	1.0917	2.1691	4.0285	5.0986	1.7564		3.0685	2.5161	2.5778	3.1226	2.5072	3.0645
H11	4.4773	2.9167	2.7750	2.1610	2.1691	1.0917	5.0986	4.0285	2.5161	3.0685		1.7564	3.0645	2.5072	3.1226	2.5778
H12	4.4773	2.9167	2.7750	2.1610	2.1691	1.0917	5.0986	4.0285	3.0685	2.5161	1.7564		2.5072	3.0645	2.5778	3.1226
H13	5.4145	2.4201	4.2199	1.0877	2.7934	2.1712	6.4654	2.6539	3.1226	2.5778	3.0645	2.5072		1.7679	4.4194	4.7599
H14	5.4145	2.4201	4.2199	1.0877	2.7934	2.1712	6.4654	2.6539	2.5778	3.1226	2.5072	3.0645	1.7679		4.7599	4.4194
H15	2.4201	5.4145	1.0877	4.2199	2.1712	2.7934	2.6539	6.4654	3.0645	2.5072	3.1226	2.5778	4.4194	4.7599		1.7679
H16	2.4201	5.4145	1.0877	4.2199	2.1712	2.7934	2.6539	6.4654	2.5072	3.0645	2.5778	3.1226	4.7599	4.4194	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.467	S1	C3	H15	108.942
S1	C3	H16	108.942	S2	C4	C6	109.467
S2	C4	H13	108.942	S2	C4	H14	108.942
C3	S1	H7	97.771	C3	C5	C6	111.534
C3	C5	H9	109.329	C3	C5	H10	109.329
C4	S2	H8	97.771	C4	C6	C5	111.534
C4	C6	H11	109.329	C4	C6	H12	109.329
C5	C3	H15	110.367	C5	C3	H16	110.367
C5	C6	H11	109.715	C5	C6	H12	109.715
C6	C4	H13	110.367	C6	C4	H14	110.367
C6	C5	H9	109.715	C6	C5	H10	109.715
H9	C5	H10	107.114	H11	C6	H12	107.114
H13	C4	H14	108.723	H15	C3	H16	108.723

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

using model chemistry: HF/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	-0.169
2	S	-0.169
3	C	-0.200
4	C	-0.200
5	C	-0.175
6	C	-0.175
7	H	0.105
8	H	0.105
9	H	0.096
10	H	0.096
11	H	0.096
12	H	0.096
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123

	x	y	z
x	10.110	2.024	0.000
y	2.024	14.655	0.000
z	0.000	0.000	6.994

<r²>	282.212
(<r²>)^1/2	16.799

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

using model chemistry: HF/CEP-31G*

States and conformations

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