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	hartrees
Energy at 0K	-952.447886
Energy at 298.15K	-952.458901
Nuclear repulsion energy	335.970280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3197	2911	0.00
2	A_g	3157	2874	0.00
3	A_g	2851	2596	0.00
4	A_g	1616	1471	0.00
5	A_g	1614	1469	0.00
6	A_g	1537	1399	0.00
7	A_g	1398	1273	0.00
8	A_g	1182	1076	0.00
9	A_g	1115	1015	0.00
10	A_g	926	843	0.00
11	A_g	816	743	0.00
12	A_g	357	325	0.00
13	A_g	220	201	0.00
14	A_u	3250	2959	45.85
15	A_u	3200	2913	23.77
16	A_u	1430	1302	0.61
17	A_u	1197	1090	2.48
18	A_u	965	879	1.33
19	A_u	791	720	2.56
20	A_u	202	184	26.40
21	A_u	107	98	10.74
22	A_u	57	52	7.45
23	B_g	3245	2955	0.00
24	B_g	3178	2894	0.00
25	B_g	1445	1316	0.00
26	B_g	1363	1241	0.00
27	B_g	1134	1032	0.00
28	B_g	837	762	0.00
29	B_g	197	179	0.00
30	B_g	139	127	0.00
31	B_u	3199	2913	69.82
32	B_u	3162	2878	26.60
33	B_u	2851	2596	8.08
34	B_u	1631	1485	6.27
35	B_u	1611	1467	4.45
36	B_u	1478	1345	34.60
37	B_u	1343	1222	34.81
38	B_u	1112	1012	0.72
39	B_u	964	878	3.98
40	B_u	775	705	8.10
41	B_u	418	381	5.30
42	B_u	108	99	3.70

Atom	x (Å)	y (Å)	z (Å)
S1	1.466	3.102	0.000
S2	-1.466	-3.102	0.000
C3	1.466	1.277	0.000
C4	-1.466	-1.277	0.000
C5	0.031	0.763	0.000
C6	-0.031	-0.763	0.000
H7	2.781	3.291	0.000
H8	-2.781	-3.291	0.000
H9	-0.488	1.150	0.871
H10	-0.488	1.150	-0.871
H11	0.488	-1.150	0.871
H12	0.488	-1.150	-0.871
H13	-1.991	-0.928	-0.877
H14	-1.991	-0.928	0.877
H15	1.991	0.928	-0.877
H16	1.991	0.928	0.877

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8618	1.8253	5.2695	2.7440	4.1449	1.3292	7.6752	2.8965	2.8965	4.4487	4.4487	5.3810	5.3810	2.4030	2.4030
S2	6.8618		5.2695	1.8253	4.1449	2.7440	7.6752	1.3292	4.4487	4.4487	2.8965	2.8965	2.4030	2.4030	5.3810	5.3810
C3	1.8253	5.2695		3.8876	1.5241	2.5300	2.4059	6.2371	2.1431	2.1431	2.7571	2.7571	4.1923	4.1923	1.0805	1.0805
C4	5.2695	1.8253	3.8876		2.5300	1.5241	6.2371	2.4059	2.7571	2.7571	2.1431	2.1431	1.0805	1.0805	4.1923	4.1923
C5	2.7440	4.1449	1.5241	2.5300		1.5278	3.7358	4.9340	1.0852	1.0852	2.1511	2.1511	2.7776	2.7776	2.1538	2.1538
C6	4.1449	2.7440	2.5300	1.5241	1.5278		4.9340	3.7358	2.1511	2.1511	1.0852	1.0852	2.1538	2.1538	2.7776	2.7776
H7	1.3292	7.6752	2.4059	6.2371	3.7358	4.9340		8.6178	4.0044	4.0044	5.0731	5.0731	6.4296	6.4296	2.6421	2.6421
H8	7.6752	1.3292	6.2371	2.4059	4.9340	3.7358	8.6178		5.0731	5.0731	4.0044	4.0044	2.6421	2.6421	6.4296	6.4296
H9	2.8965	4.4487	2.1431	2.7571	1.0852	2.1511	4.0044	5.0731		1.7426	2.4978	3.0456	3.1032	2.5636	3.0418	2.4890
H10	2.8965	4.4487	2.1431	2.7571	1.0852	2.1511	4.0044	5.0731	1.7426		3.0456	2.4978	2.5636	3.1032	2.4890	3.0418
H11	4.4487	2.8965	2.7571	2.1431	2.1511	1.0852	5.0731	4.0044	2.4978	3.0456		1.7426	3.0418	2.4890	3.1032	2.5636
H12	4.4487	2.8965	2.7571	2.1431	2.1511	1.0852	5.0731	4.0044	3.0456	2.4978	1.7426		2.4890	3.0418	2.5636	3.1032
H13	5.3810	2.4030	4.1923	1.0805	2.7776	2.1538	6.4296	2.6421	3.1032	2.5636	3.0418	2.4890		1.7548	4.3925	4.7300
H14	5.3810	2.4030	4.1923	1.0805	2.7776	2.1538	6.4296	2.6421	2.5636	3.1032	2.4890	3.0418	1.7548		4.7300	4.3925
H15	2.4030	5.3810	1.0805	4.1923	2.1538	2.7776	2.6421	6.4296	3.0418	2.4890	3.1032	2.5636	4.3925	4.7300		1.7548
H16	2.4030	5.3810	1.0805	4.1923	2.1538	2.7776	2.6421	6.4296	2.4890	3.0418	2.5636	3.1032	4.7300	4.3925	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.692	S1	C3	H15	108.858
S1	C3	H16	108.858	S2	C4	C6	109.692
S2	C4	H13	108.858	S2	C4	H14	108.858
C3	S1	H7	98.174	C3	C5	C6	111.990
C3	C5	H9	109.287	C3	C5	H10	109.287
C4	S2	H8	98.174	C4	C6	C5	111.990
C4	C6	H11	109.287	C4	C6	H12	109.287
C5	C3	H15	110.407	C5	C3	H16	110.407
C5	C6	H11	109.661	C5	C6	H12	109.661
C6	C4	H13	110.407	C6	C4	H14	110.407
C6	C5	H9	109.661	C6	C5	H10	109.661
H9	C5	H10	106.816	H11	C6	H12	106.816
H13	C4	H14	108.580	H15	C3	H16	108.580

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

using model chemistry: HF/aug-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	-0.343
2	S	-0.343
3	C	-0.426
4	C	-0.426
5	C	-0.385
6	C	-0.385
7	H	0.036
8	H	0.036
9	H	0.294
10	H	0.294
11	H	0.294
12	H	0.294
13	H	0.265
14	H	0.265
15	H	0.265
16	H	0.265

	x	y	z
x	12.791	2.339	0.000
y	2.339	16.550	0.000
z	0.000	0.000	11.068

<r²>	533.333
(<r²>)^1/2	23.094

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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