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	hartrees
Energy at 0K	-954.259355
Energy at 298.15K	-954.269862
Nuclear repulsion energy	332.302654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2978	2961	0.00
2	A_g	2954	2937	0.00
3	A_g	2615	2600	0.00
4	A_g	1415	1407	0.00
5	A_g	1412	1404	0.00
6	A_g	1335	1328	0.00
7	A_g	1208	1201	0.00
8	A_g	1083	1077	0.00
9	A_g	1041	1035	0.00
10	A_g	823	818	0.00
11	A_g	743	739	0.00
12	A_g	325	323	0.00
13	A_g	198	197	0.00
14	A_u	3042	3024	47.51
15	A_u	3008	2990	9.77
16	A_u	1262	1255	1.23
17	A_u	1052	1045	3.51
18	A_u	856	851	1.89
19	A_u	732	728	4.85
20	A_u	205	204	34.52
21	A_u	106	106	5.30
22	A_u	53	53	3.88
23	B_g	3037	3020	0.00
24	B_g	2990	2972	0.00
25	B_g	1274	1266	0.00
26	B_g	1201	1194	0.00
27	B_g	992	986	0.00
28	B_g	758	753	0.00
29	B_g	203	202	0.00
30	B_g	133	132	0.00
31	B_u	2980	2963	64.88
32	B_u	2960	2943	14.28
33	B_u	2615	2600	17.03
34	B_u	1432	1423	3.09
35	B_u	1410	1401	1.22
36	B_u	1281	1273	33.38
37	B_u	1166	1159	28.95
38	B_u	1036	1030	0.24
39	B_u	851	846	1.58
40	B_u	709	705	4.92
41	B_u	375	372	4.66
42	B_u	96	95	2.96

Atom	x (Å)	y (Å)	z (Å)
S1	1.481	3.125	0.000
S2	-1.481	-3.125	0.000
C3	1.481	1.274	0.000
C4	-1.481	-1.274	0.000
C5	0.038	0.767	0.000
C6	-0.038	-0.767	0.000
H7	2.840	3.277	0.000
H8	-2.840	-3.277	0.000
H9	-0.494	1.169	0.891
H10	-0.494	1.169	-0.891
H11	0.494	-1.169	0.891
H12	0.494	-1.169	-0.891
H13	-2.019	-0.912	-0.900
H14	-2.019	-0.912	0.900
H15	2.019	0.912	-0.900
H16	2.019	0.912	0.900

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9159	1.8504	5.3034	2.7646	4.1775	1.3670	7.7230	2.9186	2.9186	4.4948	4.4948	5.4181	5.4181	2.4487	2.4487
S2	6.9159		5.3034	1.8504	4.1775	2.7646	7.7230	1.3670	4.4948	4.4948	2.9186	2.9186	2.4487	2.4487	5.4181	5.4181
C3	1.8504	5.3034		3.9076	1.5300	2.5442	2.4196	6.2752	2.1688	2.1688	2.7816	2.7816	4.2239	4.2239	1.1094	1.1094
C4	5.3034	1.8504	3.9076		2.5442	1.5300	6.2752	2.4196	2.7816	2.7816	2.1688	2.1688	1.1094	1.1094	4.2239	4.2239
C5	2.7646	4.1775	1.5300	2.5442		1.5358	3.7615	4.9627	1.1122	1.1122	2.1791	2.1791	2.8034	2.8034	2.1813	2.1813
C6	4.1775	2.7646	2.5442	1.5300	1.5358		4.9627	3.7615	2.1791	2.1791	1.1122	1.1122	2.1813	2.1813	2.8034	2.8034
H7	1.3670	7.7230	2.4196	6.2752	3.7615	4.9627		8.6715	4.0430	4.0430	5.1047	5.1047	6.4777	6.4777	2.6597	2.6597
H8	7.7230	1.3670	6.2752	2.4196	4.9627	3.7615	8.6715		5.1047	5.1047	4.0430	4.0430	2.6597	2.6597	6.4777	6.4777
H9	2.9186	4.4948	2.1688	2.7816	1.1122	2.1791	4.0430	5.1047		1.7816	2.5375	3.1005	3.1405	2.5801	3.0962	2.5261
H10	2.9186	4.4948	2.1688	2.7816	1.1122	2.1791	4.0430	5.1047	1.7816		3.1005	2.5375	2.5801	3.1405	2.5261	3.0962
H11	4.4948	2.9186	2.7816	2.1688	2.1791	1.1122	5.1047	4.0430	2.5375	3.1005		1.7816	3.0962	2.5261	3.1405	2.5801
H12	4.4948	2.9186	2.7816	2.1688	2.1791	1.1122	5.1047	4.0430	3.1005	2.5375	1.7816		2.5261	3.0962	2.5801	3.1405
H13	5.4181	2.4487	4.2239	1.1094	2.8034	2.1813	6.4777	2.6597	3.1405	2.5801	3.0962	2.5261		1.7994	4.4314	4.7828
H14	5.4181	2.4487	4.2239	1.1094	2.8034	2.1813	6.4777	2.6597	2.5801	3.1405	2.5261	3.0962	1.7994		4.7828	4.4314
H15	2.4487	5.4181	1.1094	4.2239	2.1813	2.8034	2.6597	6.4777	3.0962	2.5261	3.1405	2.5801	4.4314	4.7828		1.7994
H16	2.4487	5.4181	1.1094	4.2239	2.1813	2.8034	2.6597	6.4777	2.5261	3.0962	2.5801	3.1405	4.7828	4.4314	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.366	S1	C3	H15	109.071
S1	C3	H16	109.071	S2	C4	C6	109.366
S2	C4	H13	109.071	S2	C4	H14	109.071
C3	S1	H7	96.377	C3	C5	C6	112.169
C3	C5	H9	109.313	C3	C5	H10	109.313
C4	S2	H8	96.377	C4	C6	C5	112.169
C4	C6	H11	109.313	C4	C6	H12	109.313
C5	C3	H15	110.455	C5	C3	H16	110.455
C5	C6	H11	109.724	C5	C6	H12	109.724
C6	C4	H13	110.455	C6	C4	H14	110.455
C6	C5	H9	109.724	C6	C5	H10	109.724
H9	C5	H10	106.431	H11	C6	H12	106.431
H13	C4	H14	108.391	H15	C3	H16	108.391

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.111
2	S	-0.111
3	C	-0.141
4	C	-0.141
5	C	-0.038
6	C	-0.038
7	H	0.086
8	H	0.086
9	H	0.039
10	H	0.039
11	H	0.039
12	H	0.039
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.064

	x	y	z
x	12.206	2.782	0.000
y	2.782	15.392	0.000
z	0.000	0.000	8.248

<r²>	539.997
(<r²>)^1/2	23.238

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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