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	hartrees
Energy at 0K	-941.095875
Energy at 298.15K	-941.106222
Nuclear repulsion energy	334.184267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3317	2970	0.00
2	A_g	3282	2939	0.00
3	A_g	2946	2638	0.00
4	A_g	1643	1472	0.00
5	A_g	1624	1454	0.00
6	A_g	1497	1341	0.00
7	A_g	1370	1227	0.00
8	A_g	1196	1071	0.00
9	A_g	1147	1027	0.00
10	A_g	976	874	0.00
11	A_g	907	813	0.00
12	A_g	344	308	0.00
13	A_g	211	189	0.00
14	A_u	3437	3077	2.31
15	A_u	3387	3033	6.22
16	A_u	1387	1242	0.37
17	A_u	1179	1056	0.04
18	A_u	949	850	0.38
19	A_u	780	699	12.15
20	A_u	186	166	25.48
21	A_u	101	91	9.56
22	A_u	53	47	1.49
23	B_g	3421	3063	0.00
24	B_g	3386	3032	0.00
25	B_g	1396	1250	0.00
26	B_g	1339	1199	0.00
27	B_g	1111	995	0.00
28	B_g	828	741	0.00
29	B_g	178	160	0.00
30	B_g	132	118	0.00
31	B_u	3326	2979	3.42
32	B_u	3282	2939	7.13
33	B_u	2946	2638	39.85
34	B_u	1654	1481	7.66
35	B_u	1632	1461	2.49
36	B_u	1443	1292	16.60
37	B_u	1311	1174	10.32
38	B_u	1148	1028	1.83
39	B_u	1014	908	4.25
40	B_u	861	771	0.68
41	B_u	403	361	3.85
42	B_u	100	90	1.82

Atom	x (Å)	y (Å)	z (Å)
S1	1.474	3.107	0.000
S2	-1.474	-3.107	0.000
C3	1.474	1.289	0.000
C4	-1.474	-1.289	0.000
C5	0.024	0.770	0.000
C6	-0.024	-0.770	0.000
H7	2.835	3.197	0.000
H8	-2.835	-3.197	0.000
H9	-0.506	1.153	0.889
H10	-0.506	1.153	-0.889
H11	0.506	-1.153	0.889
H12	0.506	-1.153	-0.889
H13	-1.996	-0.891	-0.890
H14	-1.996	-0.891	0.890
H15	1.996	0.891	-0.890
H16	1.996	0.891	0.890

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8779	1.8179	5.2931	2.7502	4.1564	1.3641	7.6359	2.9205	2.9205	4.4585	4.4585	5.3683	5.3683	2.4443	2.4443
S2	6.8779		5.2931	1.8179	4.1564	2.7502	7.6359	1.3641	4.4585	4.4585	2.9205	2.9205	2.4443	2.4443	5.3683	5.3683
C3	1.8179	5.2931		3.9163	1.5399	2.5464	2.3435	6.2202	2.1750	2.1750	2.7736	2.7736	4.1936	4.1936	1.1060	1.1060
C4	5.2931	1.8179	3.9163		2.5464	1.5399	6.2202	2.3435	2.7736	2.7736	2.1750	2.1750	1.1060	1.1060	4.1936	4.1936
C5	2.7502	4.1564	1.5399	2.5464		1.5407	3.7136	4.8898	1.1043	1.1043	2.1732	2.1732	2.7627	2.7627	2.1667	2.1667
C6	4.1564	2.7502	2.5464	1.5399	1.5407		4.8898	3.7136	2.1732	2.1732	1.1043	1.1043	2.1667	2.1667	2.7627	2.7627
H7	1.3641	7.6359	2.3435	6.2202	3.7136	4.8898		8.5457	4.0164	4.0164	5.0138	5.0138	6.3908	6.3908	2.6100	2.6100
H8	7.6359	1.3641	6.2202	2.3435	4.8898	3.7136	8.5457		5.0138	5.0138	4.0164	4.0164	2.6100	2.6100	6.3908	6.3908
H9	2.9205	4.4585	2.1750	2.7736	1.1043	2.1732	4.0164	5.0138		1.7788	2.5192	3.0840	3.0930	2.5297	3.0817	2.5158
H10	2.9205	4.4585	2.1750	2.7736	1.1043	2.1732	4.0164	5.0138	1.7788		3.0840	2.5192	2.5297	3.0930	2.5158	3.0817
H11	4.4585	2.9205	2.7736	2.1750	2.1732	1.1043	5.0138	4.0164	2.5192	3.0840		1.7788	3.0817	2.5158	3.0930	2.5297
H12	4.4585	2.9205	2.7736	2.1750	2.1732	1.1043	5.0138	4.0164	3.0840	2.5192	1.7788		2.5158	3.0817	2.5297	3.0930
H13	5.3683	2.4443	4.1936	1.1060	2.7627	2.1667	6.3908	2.6100	3.0930	2.5297	3.0817	2.5158		1.7806	4.3716	4.7203
H14	5.3683	2.4443	4.1936	1.1060	2.7627	2.1667	6.3908	2.6100	2.5297	3.0930	2.5158	3.0817	1.7806		4.7203	4.3716
H15	2.4443	5.3683	1.1060	4.1936	2.1667	2.7627	2.6100	6.3908	3.0817	2.5158	3.0930	2.5297	4.3716	4.7203		1.7806
H16	2.4443	5.3683	1.1060	4.1936	2.1667	2.7627	2.6100	6.3908	2.5158	3.0817	2.5297	3.0930	4.7203	4.3716	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.705	S1	C3	H15	111.081
S1	C3	H16	111.081	S2	C4	C6	109.705
S2	C4	H13	111.081	S2	C4	H14	111.081
C3	S1	H7	93.775	C3	C5	C6	111.499
C3	C5	H9	109.586	C3	C5	H10	109.586
C4	S2	H8	93.775	C4	C6	C5	111.499
C4	C6	H11	109.586	C4	C6	H12	109.586
C5	C3	H15	108.844	C5	C3	H16	108.844
C5	C6	H11	109.387	C5	C6	H12	109.387
C6	C4	H13	108.844	C6	C4	H14	108.844
C6	C5	H9	109.387	C6	C5	H10	109.387
H9	C5	H10	107.302	H11	C6	H12	107.302
H13	C4	H14	107.210	H15	C3	H16	107.210

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

using model chemistry: LSDA/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	0.052
2	S	0.052
3	C	-0.251
4	C	-0.251
5	C	-0.173
6	C	-0.173
7	H	0.005
8	H	0.005
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.091
14	H	0.091
15	H	0.091
16	H	0.091

	x	y	z
x	5.793	1.359	0.000
y	1.359	6.950	0.000
z	0.000	0.000	3.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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