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	hartrees
Energy at 0K	-951.986753
Energy at 298.15K	-951.997238
Nuclear repulsion energy	338.837560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2973	2941	0.00
2	A_g	2939	2906	0.00
3	A_g	2627	2599	0.00
4	A_g	1412	1396	0.00
5	A_g	1410	1395	0.00
6	A_g	1339	1325	0.00
7	A_g	1206	1193	0.00
8	A_g	1107	1095	0.00
9	A_g	1067	1056	0.00
10	A_g	830	821	0.00
11	A_g	778	770	0.00
12	A_g	330	326	0.00
13	A_g	200	198	0.00
14	A_u	3030	2997	19.37
15	A_u	2992	2960	9.03
16	A_u	1256	1242	1.27
17	A_u	1049	1037	4.69
18	A_u	855	846	2.19
19	A_u	725	717	5.87
20	A_u	184	182	29.80
21	A_u	99	98	8.44
22	A_u	51	50	5.91
23	B_g	3028	2995	0.00
24	B_g	2972	2939	0.00
25	B_g	1264	1251	0.00
26	B_g	1200	1187	0.00
27	B_g	993	982	0.00
28	B_g	755	747	0.00
29	B_g	182	180	0.00
30	B_g	128	126	0.00
31	B_u	2975	2942	46.34
32	B_u	2949	2917	12.09
33	B_u	2627	2599	3.29
34	B_u	1431	1416	11.51
35	B_u	1406	1390	3.70
36	B_u	1280	1266	34.82
37	B_u	1166	1153	11.34
38	B_u	1061	1050	0.71
39	B_u	860	851	1.30
40	B_u	742	734	2.04
41	B_u	381	376	3.26
42	B_u	97	95	3.22

Atom	x (Å)	y (Å)	z (Å)
S1	1.472	3.038	0.000
S2	-1.472	-3.038	0.000
C3	1.472	1.229	0.000
C4	-1.472	-1.229	0.000
C5	0.046	0.752	0.000
C6	-0.046	-0.752	0.000
H7	2.817	3.206	0.000
H8	-2.817	-3.206	0.000
H9	-0.477	1.160	0.883
H10	-0.477	1.160	-0.883
H11	0.477	-1.160	0.883
H12	0.477	-1.160	-0.883
H13	-1.997	-0.857	-0.892
H14	-1.997	-0.857	0.892
H15	1.997	0.857	-0.892
H16	1.997	0.857	0.892

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.7521	1.8093	5.1842	2.6941	4.0833	1.3552	7.5748	2.8473	2.8473	4.4038	4.4038	5.2918	5.2918	2.4146	2.4146
S2	6.7521		5.1842	1.8093	4.0833	2.6941	7.5748	1.3552	4.4038	4.4038	2.8473	2.8473	2.4146	2.4146	5.2918	5.2918
C3	1.8093	5.1842		3.8351	1.5032	2.4961	2.3906	6.1691	2.1409	2.1409	2.7341	2.7341	4.1451	4.1451	1.1003	1.1003
C4	5.1842	1.8093	3.8351		2.4961	1.5032	6.1691	2.3906	2.7341	2.7341	2.1409	2.1409	1.1003	1.1003	4.1451	4.1451
C5	2.6941	4.0833	1.5032	2.4961		1.5075	3.7004	4.8848	1.1043	1.1043	2.1498	2.1498	2.7499	2.7499	2.1478	2.1478
C6	4.0833	2.6941	2.4961	1.5032	1.5075		4.8848	3.7004	2.1498	2.1498	1.1043	1.1043	2.1478	2.1478	2.7499	2.7499
H7	1.3552	7.5748	2.3906	6.1691	3.7004	4.8848		8.5344	3.9767	3.9767	5.0308	5.0308	6.3618	6.3618	2.6427	2.6427
H8	7.5748	1.3552	6.1691	2.3906	4.8848	3.7004	8.5344		5.0308	5.0308	3.9767	3.9767	2.6427	2.6427	6.3618	6.3618
H9	2.8473	4.4038	2.1409	2.7341	1.1043	2.1498	3.9767	5.0308		1.7655	2.5086	3.0676	3.0869	2.5254	3.0604	2.4929
H10	2.8473	4.4038	2.1409	2.7341	1.1043	2.1498	3.9767	5.0308	1.7655		3.0676	2.5086	2.5254	3.0869	2.4929	3.0604
H11	4.4038	2.8473	2.7341	2.1409	2.1498	1.1043	5.0308	3.9767	2.5086	3.0676		1.7655	3.0604	2.4929	3.0869	2.5254
H12	4.4038	2.8473	2.7341	2.1409	2.1498	1.1043	5.0308	3.9767	3.0676	2.5086	1.7655		2.4929	3.0604	2.5254	3.0869
H13	5.2918	2.4146	4.1451	1.1003	2.7499	2.1478	6.3618	2.6427	3.0869	2.5254	3.0604	2.4929		1.7848	4.3465	4.6986
H14	5.2918	2.4146	4.1451	1.1003	2.7499	2.1478	6.3618	2.6427	2.5254	3.0869	2.4929	3.0604	1.7848		4.6986	4.3465
H15	2.4146	5.2918	1.1003	4.1451	2.1478	2.7499	2.6427	6.3618	3.0604	2.4929	3.0869	2.5254	4.3465	4.6986		1.7848
H16	2.4146	5.2918	1.1003	4.1451	2.1478	2.7499	2.6427	6.3618	2.4929	3.0604	2.5254	3.0869	4.6986	4.3465	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.490	S1	C3	H15	109.765
S1	C3	H16	109.765	S2	C4	C6	108.490
S2	C4	H13	109.765	S2	C4	H14	109.765
C3	S1	H7	97.089	C3	C5	C6	112.012
C3	C5	H9	109.428	C3	C5	H10	109.428
C4	S2	H8	97.089	C4	C6	C5	112.012
C4	C6	H11	109.428	C4	C6	H12	109.428
C5	C3	H15	110.211	C5	C3	H16	110.211
C5	C6	H11	109.832	C5	C6	H12	109.832
C6	C4	H13	110.211	C6	C4	H14	110.211
C6	C5	H9	109.832	C6	C5	H10	109.832
H9	C5	H10	106.136	H11	C6	H12	106.136
H13	C4	H14	108.394	H15	C3	H16	108.394

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

using model chemistry: LSDA/cc-pVTZ

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	-0.154
2	S	-0.154
3	C	-0.250
4	C	-0.250
5	C	-0.232
6	C	-0.232
7	H	0.107
8	H	0.107
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136

	x	y	z
x	13.291	2.783	0.000
y	2.783	16.818	0.000
z	0.000	0.000	9.770

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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