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	hartrees
Energy at 0K	-954.841983
Energy at 298.15K	-954.852653
HF Energy	-954.841983
Nuclear repulsion energy	335.233208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2948	0.00
2	A_g	3055	2918	0.00
3	A_g	2757	2633	0.00
4	A_g	1507	1439	0.00
5	A_g	1503	1436	0.00
6	A_g	1418	1354	0.00
7	A_g	1293	1235	0.00
8	A_g	1120	1069	0.00
9	A_g	1070	1022	0.00
10	A_g	867	828	0.00
11	A_g	780	745	0.00
12	A_g	341	326	0.00
13	A_g	208	199	0.00
14	A_u	3147	3006	40.83
15	A_u	3109	2969	14.77
16	A_u	1333	1273	1.33
17	A_u	1117	1067	4.39
18	A_u	909	868	1.81
19	A_u	762	728	3.73
20	A_u	187	179	37.60
21	A_u	96	92	10.86
22	A_u	49	46	6.50
23	B_g	3144	3003	0.00
24	B_g	3090	2951	0.00
25	B_g	1344	1284	0.00
26	B_g	1267	1210	0.00
27	B_g	1056	1009	0.00
28	B_g	797	761	0.00
29	B_g	183	175	0.00
30	B_g	133	127	0.00
31	B_u	3089	2950	60.37
32	B_u	3062	2924	20.10
33	B_u	2757	2633	15.47
34	B_u	1521	1452	7.79
35	B_u	1500	1433	3.42
36	B_u	1366	1304	42.38
37	B_u	1246	1190	25.21
38	B_u	1065	1018	0.22
39	B_u	900	860	3.85
40	B_u	741	708	3.76
41	B_u	397	379	5.28
42	B_u	100	95	3.86

Atom	x (Å)	y (Å)	z (Å)
S1	1.466	3.110	0.000
S2	-1.466	-3.110	0.000
C3	1.466	1.275	0.000
C4	-1.466	-1.275	0.000
C5	0.031	0.763	0.000
C6	-0.031	-0.763	0.000
H7	2.802	3.283	0.000
H8	-2.802	-3.283	0.000
H9	-0.492	1.152	0.879
H10	-0.492	1.152	-0.879
H11	0.492	-1.152	0.879
H12	0.492	-1.152	-0.879
H13	-1.991	-0.916	-0.886
H14	-1.991	-0.916	0.886
H15	1.991	0.916	-0.886
H16	1.991	0.916	0.886

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8764	1.8345	5.2754	2.7505	4.1526	1.3464	7.6865	2.9051	2.9051	4.4591	4.4591	5.3802	5.3802	2.4231	2.4231
S2	6.8764		5.2754	1.8345	4.1526	2.7505	7.6865	1.3464	4.4591	4.4591	2.9051	2.9051	2.4231	2.4231	5.3802	5.3802
C3	1.8345	5.2754		3.8867	1.5236	2.5297	2.4111	6.2445	2.1496	2.1496	2.7592	2.7592	4.1882	4.1882	1.0902	1.0902
C4	5.2754	1.8345	3.8867		2.5297	1.5236	6.2445	2.4111	2.7592	2.7592	2.1496	2.1496	1.0902	1.0902	4.1882	4.1882
C5	2.7505	4.1526	1.5236	2.5297		1.5279	3.7447	4.9394	1.0939	1.0939	2.1567	2.1567	2.7740	2.7740	2.1560	2.1560
C6	4.1526	2.7505	2.5297	1.5236	1.5279		4.9394	3.7447	2.1567	2.1567	1.0939	1.0939	2.1560	2.1560	2.7740	2.7740
H7	1.3464	7.6865	2.4111	6.2445	3.7447	4.9394		8.6317	4.0198	4.0198	5.0770	5.0770	6.4333	6.4333	2.6538	2.6538
H8	7.6865	1.3464	6.2445	2.4111	4.9394	3.7447	8.6317		5.0770	5.0770	4.0198	4.0198	2.6538	2.6538	6.4333	6.4333
H9	2.9051	4.4591	2.1496	2.7592	1.0939	2.1567	4.0198	5.0770		1.7576	2.5045	3.0597	3.1045	2.5544	3.0548	2.4938
H10	2.9051	4.4591	2.1496	2.7592	1.0939	2.1567	4.0198	5.0770	1.7576		3.0597	2.5045	2.5544	3.1045	2.4938	3.0548
H11	4.4591	2.9051	2.7592	2.1496	2.1567	1.0939	5.0770	4.0198	2.5045	3.0597		1.7576	3.0548	2.4938	3.1045	2.5544
H12	4.4591	2.9051	2.7592	2.1496	2.1567	1.0939	5.0770	4.0198	3.0597	2.5045	1.7576		2.4938	3.0548	2.5544	3.1045
H13	5.3802	2.4231	4.1882	1.0902	2.7740	2.1560	6.4333	2.6538	3.1045	2.5544	3.0548	2.4938		1.7710	4.3836	4.7278
H14	5.3802	2.4231	4.1882	1.0902	2.7740	2.1560	6.4333	2.6538	2.5544	3.1045	2.4938	3.0548	1.7710		4.7278	4.3836
H15	2.4231	5.3802	1.0902	4.1882	2.1560	2.7740	2.6538	6.4333	3.0548	2.4938	3.1045	2.5544	4.3836	4.7278		1.7710
H16	2.4231	5.3802	1.0902	4.1882	2.1560	2.7740	2.6538	6.4333	2.4938	3.0548	2.5544	3.1045	4.7278	4.3836	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.637	S1	C3	H15	109.237
S1	C3	H16	109.237	S2	C4	C6	109.637
S2	C4	H13	109.237	S2	C4	H14	109.237
C3	S1	H7	97.390	C3	C5	C6	111.987
C3	C5	H9	109.321	C3	C5	H10	109.321
C4	S2	H8	97.390	C4	C6	C5	111.987
C4	C6	H11	109.321	C4	C6	H12	109.321
C5	C3	H15	110.038	C5	C3	H16	110.038
C5	C6	H11	109.585	C5	C6	H12	109.585
C6	C4	H13	110.038	C6	C4	H14	110.038
C6	C5	H9	109.585	C6	C5	H10	109.585
H9	C5	H10	106.911	H11	C6	H12	106.911
H13	C4	H14	108.631	H15	C3	H16	108.631

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

using model chemistry: wB97X-D/TZVP

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	-0.114
2	S	-0.114
3	C	-0.280
4	C	-0.280
5	C	-0.243
6	C	-0.243
7	H	0.087
8	H	0.087
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.147

	x	y	z
x	11.952	2.305	0.000
y	2.305	15.758	0.000
z	0.000	0.000	9.050

<r²>	532.694
(<r²>)^1/2	23.080

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

using model chemistry: wB97X-D/TZVP

States and conformations

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