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	hartrees
Energy at 0K	-952.439109
Energy at 298.15K	-952.450138
HF Energy	-952.439109
Nuclear repulsion energy	336.316113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3197	2898	0.00
2	A_g	3159	2863	0.00
3	A_g	2855	2588	0.00
4	A_g	1616	1465	0.00
5	A_g	1614	1463	0.00
6	A_g	1537	1393	0.00
7	A_g	1399	1268	0.00
8	A_g	1184	1073	0.00
9	A_g	1116	1011	0.00
10	A_g	931	843	0.00
11	A_g	820	743	0.00
12	A_g	358	325	0.00
13	A_g	221	200	0.00
14	A_u	3250	2946	57.31
15	A_u	3202	2902	22.19
16	A_u	1430	1296	0.91
17	A_u	1197	1085	3.30
18	A_u	966	875	1.44
19	A_u	792	718	2.48
20	A_u	209	190	30.38
21	A_u	109	98	10.61
22	A_u	58	53	6.74
23	B_g	3245	2941	0.00
24	B_g	3181	2883	0.00
25	B_g	1444	1309	0.00
26	B_g	1363	1236	0.00
27	B_g	1134	1028	0.00
28	B_g	838	760	0.00
29	B_g	204	185	0.00
30	B_g	141	128	0.00
31	B_u	3199	2900	75.34
32	B_u	3164	2867	26.40
33	B_u	2855	2588	11.20
34	B_u	1631	1478	5.92
35	B_u	1611	1461	4.40
36	B_u	1478	1340	34.83
37	B_u	1343	1218	32.46
38	B_u	1114	1010	0.78
39	B_u	969	878	3.85
40	B_u	778	705	6.82
41	B_u	419	380	4.98
42	B_u	109	99	3.62

Atom	x (Å)	y (Å)	z (Å)
S1	1.463	3.112	0.000
S2	-1.463	-3.112	0.000
C3	1.463	1.290	0.000
C4	-1.463	-1.290	0.000
C5	0.031	0.764	0.000
C6	-0.031	-0.764	0.000
H7	2.772	3.320	0.000
H8	-2.772	-3.320	0.000
H9	-0.491	1.148	0.870
H10	-0.491	1.148	-0.870
H11	0.491	-1.148	0.870
H12	0.491	-1.148	-0.870
H13	-1.990	-0.943	-0.876
H14	-1.990	-0.943	0.876
H15	1.990	0.943	-0.876
H16	1.990	0.943	0.876

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8773	1.8223	5.2852	2.7505	4.1535	1.3254	7.7003	2.9038	2.9038	4.4550	4.4550	5.3973	5.3973	2.3984	2.3984
S2	6.8773		5.2852	1.8223	4.1535	2.7505	7.7003	1.3254	4.4550	4.4550	2.9038	2.9038	2.3984	2.3984	5.3973	5.3973
C3	1.8223	5.2852		3.9001	1.5255	2.5390	2.4153	6.2590	2.1432	2.1432	2.7646	2.7646	4.2041	4.2041	1.0800	1.0800
C4	5.2852	1.8223	3.9001		2.5390	1.5255	6.2590	2.4153	2.7646	2.7646	2.1432	2.1432	1.0800	1.0800	4.2041	4.2041
C5	2.7505	4.1535	1.5255	2.5390		1.5287	3.7478	4.9524	1.0847	1.0847	2.1500	2.1500	2.7863	2.7863	2.1541	2.1541
C6	4.1535	2.7505	2.5390	1.5255	1.5287		4.9524	3.7478	2.1500	2.1500	1.0847	1.0847	2.1541	2.1541	2.7863	2.7863
H7	1.3254	7.7003	2.4153	6.2590	3.7478	4.9524		8.6491	4.0148	4.0148	5.0908	5.0908	6.4507	6.4507	2.6509	2.6509
H8	7.7003	1.3254	6.2590	2.4153	4.9524	3.7478	8.6491		5.0908	5.0908	4.0148	4.0148	2.6509	2.6509	6.4507	6.4507
H9	2.9038	4.4550	2.1432	2.7646	1.0847	2.1500	4.0148	5.0908		1.7404	2.4965	3.0433	3.1092	2.5726	3.0410	2.4898
H10	2.9038	4.4550	2.1432	2.7646	1.0847	2.1500	4.0148	5.0908	1.7404		3.0433	2.4965	2.5726	3.1092	2.4898	3.0410
H11	4.4550	2.9038	2.7646	2.1432	2.1500	1.0847	5.0908	4.0148	2.4965	3.0433		1.7404	3.0410	2.4898	3.1092	2.5726
H12	4.4550	2.9038	2.7646	2.1432	2.1500	1.0847	5.0908	4.0148	3.0433	2.4965	1.7404		2.4898	3.0410	2.5726	3.1092
H13	5.3973	2.3984	4.2041	1.0800	2.7863	2.1541	6.4507	2.6509	3.1092	2.5726	3.0410	2.4898		1.7518	4.4047	4.7403
H14	5.3973	2.3984	4.2041	1.0800	2.7863	2.1541	6.4507	2.6509	2.5726	3.1092	2.4898	3.0410	1.7518		4.7403	4.4047
H15	2.3984	5.3973	1.0800	4.2041	2.1541	2.7863	2.6509	6.4507	3.0410	2.4898	3.1092	2.5726	4.4047	4.7403		1.7518
H16	2.3984	5.3973	1.0800	4.2041	2.1541	2.7863	2.6509	6.4507	2.4898	3.0410	2.5726	3.1092	4.7403	4.4047	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	110.174	S1	C3	H15	108.752
S1	C3	H16	108.752	S2	C4	C6	110.174
S2	C4	H13	108.752	S2	C4	H14	108.752
C3	S1	H7	99.008	C3	C5	C6	112.468
C3	C5	H9	109.219	C3	C5	H10	109.219
C4	S2	H8	99.008	C4	C6	C5	112.468
C4	C6	H11	109.219	C4	C6	H12	109.219
C5	C3	H15	110.360	C5	C3	H16	110.360
C5	C6	H11	109.538	C5	C6	H12	109.538
C6	C4	H13	110.360	C6	C4	H14	110.360
C6	C5	H9	109.538	C6	C5	H10	109.538
H9	C5	H10	106.690	H11	C6	H12	106.690
H13	C4	H14	108.391	H15	C3	H16	108.391

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

using model chemistry: HF/Def2TZVPP

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	-0.143
2	S	-0.143
3	C	-0.079
4	C	-0.079
5	C	-0.073
6	C	-0.073
7	H	0.059
8	H	0.059
9	H	0.054
10	H	0.054
11	H	0.054
12	H	0.054
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.064

	x	y	z
x	11.945	2.313	0.000
y	2.313	15.678	0.000
z	0.000	0.000	9.394

<r²>	532.085
(<r²>)^1/2	23.067

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

using model chemistry: HF/Def2TZVPP

States and conformations

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