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	hartrees
Energy at 0K	-951.869348
Energy at 298.15K	-951.879876
Nuclear repulsion energy	338.379277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2984	2936	0.00
2	A_g	2953	2905	0.00
3	A_g	2641	2599	0.00
4	A_g	1412	1389	0.00
5	A_g	1409	1387	0.00
6	A_g	1339	1318	0.00
7	A_g	1203	1184	0.00
8	A_g	1108	1090	0.00
9	A_g	1071	1054	0.00
10	A_g	832	819	0.00
11	A_g	784	771	0.00
12	A_g	330	325	0.00
13	A_g	199	196	0.00
14	A_u	3046	2997	20.13
15	A_u	3010	2962	7.61
16	A_u	1256	1236	1.43
17	A_u	1044	1027	4.05
18	A_u	853	839	2.19
19	A_u	726	714	5.62
20	A_u	203	199	36.17
21	A_u	104	103	8.39
22	A_u	52	52	6.12
23	B_g	3043	2995	0.00
24	B_g	2990	2942	0.00
25	B_g	1264	1243	0.00
26	B_g	1200	1181	0.00
27	B_g	991	975	0.00
28	B_g	753	741	0.00
29	B_g	200	197	0.00
30	B_g	132	130	0.00
31	B_u	2986	2938	42.37
32	B_u	2962	2915	10.13
33	B_u	2641	2599	5.27
34	B_u	1433	1410	6.74
35	B_u	1405	1382	3.01
36	B_u	1279	1258	37.92
37	B_u	1160	1142	16.83
38	B_u	1064	1047	0.72
39	B_u	863	850	1.46
40	B_u	746	735	2.22
41	B_u	378	372	3.57
42	B_u	95	94	3.54

Atom	x (Å)	y (Å)	z (Å)
S1	1.476	3.040	0.000
S2	-1.476	-3.040	0.000
C3	1.476	1.231	0.000
C4	-1.476	-1.231	0.000
C5	0.045	0.754	0.000
C6	-0.045	-0.754	0.000
H7	2.821	3.207	0.000
H8	-2.821	-3.207	0.000
H9	-0.480	1.163	0.885
H10	-0.480	1.163	-0.885
H11	0.480	-1.163	0.885
H12	0.480	-1.163	-0.885
H13	-2.003	-0.856	-0.894
H14	-2.003	-0.856	0.894
H15	2.003	0.856	-0.894
H16	2.003	0.856	0.894

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.7582	1.8083	5.1920	2.6962	4.0876	1.3555	7.5824	2.8511	2.8511	4.4092	4.4092	5.2990	5.2990	2.4177	2.4177
S2	6.7582		5.1920	1.8083	4.0876	2.6962	7.5824	1.3555	4.4092	4.4092	2.8511	2.8511	2.4177	2.4177	5.2990	5.2990
C3	1.8083	5.1920		3.8446	1.5082	2.5015	2.3904	6.1781	2.1479	2.1479	2.7404	2.7404	4.1546	4.1546	1.1035	1.1035
C4	5.1920	1.8083	3.8446		2.5015	1.5082	6.1781	2.3904	2.7404	2.7404	2.1479	2.1479	1.1035	1.1035	4.1546	4.1546
C5	2.6962	4.0876	1.5082	2.5015		1.5112	3.7044	4.8900	1.1073	1.1073	2.1561	2.1561	2.7547	2.7547	2.1544	2.1544
C6	4.0876	2.6962	2.5015	1.5082	1.5112		4.8900	3.7044	2.1561	2.1561	1.1073	1.1073	2.1544	2.1544	2.7547	2.7547
H7	1.3555	7.5824	2.3904	6.1781	3.7044	4.8900		8.5432	3.9821	3.9821	5.0368	5.0368	6.3705	6.3705	2.6454	2.6454
H8	7.5824	1.3555	6.1781	2.3904	4.8900	3.7044	8.5432		5.0368	5.0368	3.9821	3.9821	2.6454	2.6454	6.3705	6.3705
H9	2.8511	4.4092	2.1479	2.7404	1.1073	2.1561	3.9821	5.0368		1.7693	2.5171	3.0767	3.0923	2.5294	3.0697	2.5018
H10	2.8511	4.4092	2.1479	2.7404	1.1073	2.1561	3.9821	5.0368	1.7693		3.0767	2.5171	2.5294	3.0923	2.5018	3.0697
H11	4.4092	2.8511	2.7404	2.1479	2.1561	1.1073	5.0368	3.9821	2.5171	3.0767		1.7693	3.0697	2.5018	3.0923	2.5294
H12	4.4092	2.8511	2.7404	2.1479	2.1561	1.1073	5.0368	3.9821	3.0767	2.5171	1.7693		2.5018	3.0697	2.5294	3.0923
H13	5.2990	2.4177	4.1546	1.1035	2.7547	2.1544	6.3705	2.6454	3.0923	2.5294	3.0697	2.5018		1.7884	4.3563	4.7091
H14	5.2990	2.4177	4.1546	1.1035	2.7547	2.1544	6.3705	2.6454	2.5294	3.0923	2.5018	3.0697	1.7884		4.7091	4.3563
H15	2.4177	5.2990	1.1035	4.1546	2.1544	2.7547	2.6454	6.3705	3.0697	2.5018	3.0923	2.5294	4.3563	4.7091		1.7884
H16	2.4177	5.2990	1.1035	4.1546	2.1544	2.7547	2.6454	6.3705	2.5018	3.0697	2.5294	3.0923	4.7091	4.3563	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.436	S1	C3	H15	109.881
S1	C3	H16	109.881	S2	C4	C6	108.436
S2	C4	H13	109.881	S2	C4	H14	109.881
C3	S1	H7	97.109	C3	C5	C6	111.888
C3	C5	H9	109.463	C3	C5	H10	109.463
C4	S2	H8	97.109	C4	C6	C5	111.888
C4	C6	H11	109.463	C4	C6	H12	109.463
C5	C3	H15	110.195	C5	C3	H16	110.195
C5	C6	H11	109.899	C5	C6	H12	109.899
C6	C4	H13	110.195	C6	C4	H14	110.195
C6	C5	H9	109.899	C6	C5	H10	109.899
H9	C5	H10	106.059	H11	C6	H12	106.059
H13	C4	H14	108.251	H15	C3	H16	108.251

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.310
2	S	-0.310
3	C	-0.258
4	C	-0.258
5	C	-0.244
6	C	-0.244
7	H	0.185
8	H	0.185
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.163
14	H	0.163
15	H	0.163
16	H	0.163

	x	y	z
x	11.950	2.606	0.000
y	2.606	15.257	0.000
z	0.000	0.000	9.404

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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