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	hartrees
Energy at 0K	-947.076095
Energy at 298.15K	-947.086514
Nuclear repulsion energy	332.932051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3017	2968	0.00
2	A_g	2973	2924	0.00
3	A_g	2400	2361	0.00
4	A_g	1480	1456	0.00
5	A_g	1468	1444	0.00
6	A_g	1349	1327	0.00
7	A_g	1252	1231	0.00
8	A_g	1103	1085	0.00
9	A_g	1062	1045	0.00
10	A_g	804	790	0.00
11	A_g	738	726	0.00
12	A_g	333	327	0.00
13	A_g	203	200	0.00
14	A_u	3088	3037	17.65
15	A_u	3035	2986	6.68
16	A_u	1314	1292	2.06
17	A_u	1099	1081	2.71
18	A_u	871	857	3.58
19	A_u	754	741	11.82
20	A_u	161	158	46.06
21	A_u	98	96	28.07
22	A_u	53	52	9.56
23	B_g	3085	3034	0.00
24	B_g	3011	2962	0.00
25	B_g	1316	1295	0.00
26	B_g	1249	1229	0.00
27	B_g	1017	1000	0.00
28	B_g	777	764	0.00
29	B_g	160	157	0.00
30	B_g	129	127	0.00
31	B_u	3019	2969	26.66
32	B_u	2984	2935	8.25
33	B_u	2400	2361	56.86
34	B_u	1495	1470	16.99
35	B_u	1465	1441	7.94
36	B_u	1317	1296	62.00
37	B_u	1215	1196	22.35
38	B_u	1061	1044	4.46
39	B_u	834	820	6.44
40	B_u	699	688	4.80
41	B_u	385	379	10.88
42	B_u	97	95	5.45

Atom	x (Å)	y (Å)	z (Å)
S1	1.489	3.100	0.000
S2	-1.489	-3.100	0.000
C3	1.489	1.216	0.000
C4	-1.489	-1.216	0.000
C5	0.044	0.761	0.000
C6	-0.044	-0.761	0.000
H7	2.868	3.259	0.000
H8	-2.868	-3.259	0.000
H9	-0.470	1.167	0.893
H10	-0.470	1.167	-0.893
H11	0.470	-1.167	0.893
H12	0.470	-1.167	-0.893
H13	-2.010	-0.858	-0.903
H14	-2.010	-0.858	0.903
H15	2.010	0.858	-0.903
H16	2.010	0.858	0.903

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8779	1.8840	5.2434	2.7491	4.1541	1.3884	7.7080	2.8931	2.8931	4.4772	4.4772	5.3592	5.3592	2.4731	2.4731
S2	6.8779		5.2434	1.8840	4.1541	2.7491	7.7080	1.3884	4.4772	4.4772	2.8931	2.8931	2.4731	2.4731	5.3592	5.3592
C3	1.8840	5.2434		3.8446	1.5143	2.5018	2.4647	6.2454	2.1534	2.1534	2.7415	2.7415	4.1664	4.1664	1.1029	1.1029
C4	5.2434	1.8840	3.8446		2.5018	1.5143	6.2454	2.4647	2.7415	2.7415	2.1534	2.1534	1.1029	1.1029	4.1664	4.1664
C5	2.7491	4.1541	1.5143	2.5018		1.5243	3.7698	4.9638	1.1080	1.1080	2.1672	2.1672	2.7671	2.7671	2.1655	2.1655
C6	4.1541	2.7491	2.5018	1.5143	1.5243		4.9638	3.7698	2.1672	2.1672	1.1080	1.1080	2.1655	2.1655	2.7671	2.7671
H7	1.3884	7.7080	2.4647	6.2454	3.7698	4.9638		8.6820	4.0391	4.0391	5.1124	5.1124	6.4464	6.4464	2.7049	2.7049
H8	7.7080	1.3884	6.2454	2.4647	4.9638	3.7698	8.6820		5.1124	5.1124	4.0391	4.0391	2.7049	2.7049	6.4464	6.4464
H9	2.8931	4.4772	2.1534	2.7415	1.1080	2.1672	4.0391	5.1124		1.7863	2.5167	3.0862	3.1144	2.5441	3.0781	2.4995
H10	2.8931	4.4772	2.1534	2.7415	1.1080	2.1672	4.0391	5.1124	1.7863		3.0862	2.5167	2.5441	3.1144	2.4995	3.0781
H11	4.4772	2.8931	2.7415	2.1534	2.1672	1.1080	5.1124	4.0391	2.5167	3.0862		1.7863	3.0781	2.4995	3.1144	2.5441
H12	4.4772	2.8931	2.7415	2.1534	2.1672	1.1080	5.1124	4.0391	3.0862	2.5167	1.7863		2.4995	3.0781	2.5441	3.1144
H13	5.3592	2.4731	4.1664	1.1029	2.7671	2.1655	6.4464	2.7049	3.1144	2.5441	3.0781	2.4995		1.8068	4.3709	4.7296
H14	5.3592	2.4731	4.1664	1.1029	2.7671	2.1655	6.4464	2.7049	2.5441	3.1144	2.4995	3.0781	1.8068		4.7296	4.3709
H15	2.4731	5.3592	1.1029	4.1664	2.1655	2.7671	2.7049	6.4464	3.0781	2.4995	3.1144	2.5441	4.3709	4.7296		1.8068
H16	2.4731	5.3592	1.1029	4.1664	2.1655	2.7671	2.7049	6.4464	2.4995	3.0781	2.5441	3.1144	4.7296	4.3709	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	107.491	S1	C3	H15	108.963
S1	C3	H16	108.963	S2	C4	C6	107.491
S2	C4	H13	108.963	S2	C4	H14	108.963
C3	S1	H7	96.558	C3	C5	C6	110.837
C3	C5	H9	109.429	C3	C5	H10	109.429
C4	S2	H8	96.558	C4	C6	C5	110.837
C4	C6	H11	109.429	C4	C6	H12	109.429
C5	C3	H15	110.682	C5	C3	H16	110.682
C5	C6	H11	109.822	C5	C6	H12	109.822
C6	C4	H13	110.682	C6	C4	H14	110.682
C6	C5	H9	109.822	C6	C5	H10	109.822
H9	C5	H10	107.435	H11	C6	H12	107.435
H13	C4	H14	109.992	H15	C3	H16	109.992

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

using model chemistry: LSDA/3-21G

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	-0.000
2	S	-0.000
3	C	-0.665
4	C	-0.665
5	C	-0.415
6	C	-0.415
7	H	0.103
8	H	0.103
9	H	0.235
10	H	0.235
11	H	0.235
12	H	0.235
13	H	0.254
14	H	0.254
15	H	0.254
16	H	0.254

	x	y	z
x	11.090	2.638	0.000
y	2.638	13.925	0.000
z	0.000	0.000	7.068

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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