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	hartrees
Energy at 0K	-954.855509
Energy at 298.15K	-954.865976
HF Energy	-954.855509
Nuclear repulsion energy	333.950343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2998	2956	0.00
2	A_g	2969	2928	0.00
3	A_g	2635	2598	0.00
4	A_g	1464	1443	0.00
5	A_g	1459	1439	0.00
6	A_g	1363	1344	0.00
7	A_g	1250	1232	0.00
8	A_g	1080	1065	0.00
9	A_g	1026	1012	0.00
10	A_g	834	822	0.00
11	A_g	731	721	0.00
12	A_g	328	323	0.00
13	A_g	201	198	0.00
14	A_u	3054	3011	56.22
15	A_u	3016	2974	12.76
16	A_u	1296	1278	1.10
17	A_u	1085	1070	3.37
18	A_u	879	867	1.54
19	A_u	732	722	3.88
20	A_u	185	182	27.38
21	A_u	93	92	5.72
22	A_u	47	46	4.50
23	B_g	3049	3006	0.00
24	B_g	2997	2955	0.00
25	B_g	1311	1293	0.00
26	B_g	1232	1215	0.00
27	B_g	1022	1008	0.00
28	B_g	768	758	0.00
29	B_g	182	180	0.00
30	B_g	125	123	0.00
31	B_u	3001	2959	79.77
32	B_u	2977	2935	14.86
33	B_u	2635	2598	15.55
34	B_u	1483	1462	4.49
35	B_u	1456	1435	2.95
36	B_u	1320	1301	30.61
37	B_u	1209	1192	29.12
38	B_u	1024	1009	1.10
39	B_u	862	850	1.37
40	B_u	701	691	5.69
41	B_u	380	375	4.85
42	B_u	97	96	3.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.475	3.114	0.000
S2	-1.475	-3.114	0.000
C3	1.475	1.270	0.000
C4	-1.475	-1.270	0.000
C5	0.034	0.766	0.000
C6	-0.034	-0.766	0.000
H7	2.814	3.272	0.000
H8	-2.814	-3.272	0.000
H9	-0.490	1.159	0.880
H10	-0.490	1.159	-0.880
H11	0.490	-1.159	0.880
H12	0.490	-1.159	-0.880
H13	-2.004	-0.914	-0.888
H14	-2.004	-0.914	0.888
H15	2.004	0.914	-0.888
H16	2.004	0.914	0.888

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8922	1.8441	5.2848	2.7558	4.1631	1.3484	7.6934	2.9088	2.9088	4.4727	4.4727	5.3966	5.3966	2.4312	2.4312
S2	6.8922		5.2848	1.8441	4.1631	2.7558	7.6934	1.3484	4.4727	4.4727	2.9088	2.9088	2.4312	2.4312	5.3966	5.3966
C3	1.8441	5.2848		3.8934	1.5271	2.5341	2.4086	6.2477	2.1561	2.1561	2.7651	2.7651	4.2031	4.2031	1.0937	1.0937
C4	5.2848	1.8441	3.8934		2.5341	1.5271	6.2477	2.4086	2.7651	2.7651	2.1561	2.1561	1.0937	1.0937	4.2031	4.2031
C5	2.7558	4.1631	1.5271	2.5341		1.5327	3.7436	4.9412	1.0971	1.0971	2.1647	2.1647	2.7863	2.7863	2.1665	2.1665
C6	4.1631	2.7558	2.5341	1.5271	1.5327		4.9412	3.7436	2.1647	2.1647	1.0971	1.0971	2.1665	2.1665	2.7863	2.7863
H7	1.3484	7.6934	2.4086	6.2477	3.7436	4.9412		8.6320	4.0199	4.0199	5.0805	5.0805	6.4445	6.4445	2.6471	2.6471
H8	7.6934	1.3484	6.2477	2.4086	4.9412	3.7436	8.6320		5.0805	5.0805	4.0199	4.0199	2.6471	2.6471	6.4445	6.4445
H9	2.9088	4.4727	2.1561	2.7651	1.0971	2.1647	4.0199	5.0805		1.7602	2.5163	3.0709	3.1172	2.5670	3.0673	2.5062
H10	2.9088	4.4727	2.1561	2.7651	1.0971	2.1647	4.0199	5.0805	1.7602		3.0709	2.5163	2.5670	3.1172	2.5062	3.0673
H11	4.4727	2.9088	2.7651	2.1561	2.1647	1.0971	5.0805	4.0199	2.5163	3.0709		1.7602	3.0673	2.5062	3.1172	2.5670
H12	4.4727	2.9088	2.7651	2.1561	2.1647	1.0971	5.0805	4.0199	3.0709	2.5163	1.7602		2.5062	3.0673	2.5670	3.1172
H13	5.3966	2.4312	4.2031	1.0937	2.7863	2.1665	6.4445	2.6471	3.1172	2.5670	3.0673	2.5062		1.7769	4.4055	4.7503
H14	5.3966	2.4312	4.2031	1.0937	2.7863	2.1665	6.4445	2.6471	2.5670	3.1172	2.5062	3.0673	1.7769		4.7503	4.4055
H15	2.4312	5.3966	1.0937	4.2031	2.1665	2.7863	2.6471	6.4445	3.0673	2.5062	3.1172	2.5670	4.4055	4.7503		1.7769
H16	2.4312	5.3966	1.0937	4.2031	2.1665	2.7863	2.6471	6.4445	2.5062	3.0673	2.5670	3.1172	4.7503	4.4055	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.581	S1	C3	H15	109.164
S1	C3	H16	109.164	S2	C4	C6	109.581
S2	C4	H13	109.164	S2	C4	H14	109.164
C3	S1	H7	97.271	C3	C5	C6	112.068
C3	C5	H9	109.356	C3	C5	H10	109.356
C4	S2	H8	97.271	C4	C6	C5	112.068
C4	C6	H11	109.356	C4	C6	H12	109.356
C5	C3	H15	110.222	C5	C3	H16	110.222
C5	C6	H11	109.626	C5	C6	H12	109.626
C6	C4	H13	110.222	C6	C4	H14	110.222
C6	C5	H9	109.626	C6	C5	H10	109.626
H9	C5	H10	106.659	H11	C6	H12	106.659
H13	C4	H14	108.459	H15	C3	H16	108.459

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

using model chemistry: B97D3/cc-pVTZ

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	-0.163
2	S	-0.163
3	C	-0.142
4	C	-0.142
5	C	-0.130
6	C	-0.130
7	H	0.074
8	H	0.074
9	H	0.085
10	H	0.085
11	H	0.085
12	H	0.085
13	H	0.096
14	H	0.096
15	H	0.096
16	H	0.096

	x	y	z
x	13.061	2.839	0.000
y	2.839	17.039	0.000
z	0.000	0.000	9.650

<r²>	536.714
(<r²>)^1/2	23.167

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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