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	hartrees
Energy at 0K	-953.211171
Energy at 298.15K	-953.221868
HF Energy	-952.365468
Nuclear repulsion energy	334.224382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	2950	0.00
2	A_g	3074	2928	0.00
3	A_g	2776	2644	0.00
4	A_g	1488	1417	0.00
5	A_g	1486	1415	0.00
6	A_g	1401	1334	0.00
7	A_g	1275	1214	0.00
8	A_g	1128	1075	0.00
9	A_g	1091	1040	0.00
10	A_g	865	824	0.00
11	A_g	795	757	0.00
12	A_g	339	323	0.00
13	A_g	209	199	0.00
14	A_u	3169	3018	44.26
15	A_u	3139	2990	7.82
16	A_u	1320	1257	1.75
17	A_u	1107	1054	3.71
18	A_u	898	855	1.37
19	A_u	754	718	2.81
20	A_u	190	181	31.96
21	A_u	101	96	12.01
22	A_u	56	54	5.63
23	B_g	3164	3014	0.00
24	B_g	3124	2975	0.00
25	B_g	1329	1266	0.00
26	B_g	1261	1201	0.00
27	B_g	1050	1000	0.00
28	B_g	787	750	0.00
29	B_g	185	176	0.00
30	B_g	139	132	0.00
31	B_u	3098	2951	56.77
32	B_u	3078	2932	15.55
33	B_u	2776	2644	13.13
34	B_u	1501	1430	3.80
35	B_u	1484	1414	2.12
36	B_u	1345	1281	35.97
37	B_u	1220	1162	22.86
38	B_u	1081	1030	0.00
39	B_u	897	854	2.98
40	B_u	756	720	2.10
41	B_u	394	376	4.07
42	B_u	99	95	3.00

Atom	x (Å)	y (Å)	z (Å)
S1	1.480	3.102	0.000
S2	-1.480	-3.102	0.000
C3	1.480	1.267	0.000
C4	-1.480	-1.267	0.000
C5	0.036	0.765	0.000
C6	-0.036	-0.765	0.000
H7	2.820	3.253	0.000
H8	-2.820	-3.253	0.000
H9	-0.489	1.163	0.888
H10	-0.489	1.163	-0.888
H11	0.489	-1.163	0.888
H12	0.489	-1.163	-0.888
H13	-2.009	-0.897	-0.895
H14	-2.009	-0.897	0.895
H15	2.009	0.897	-0.895
H16	2.009	0.897	0.895

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8741	1.8350	5.2775	2.7471	4.1537	1.3482	7.6733	2.9026	2.9026	4.4681	4.4681	5.3816	5.3816	2.4378	2.4378
S2	6.8741		5.2775	1.8350	4.1537	2.7471	7.6733	1.3482	4.4681	4.4681	2.9026	2.9026	2.4378	2.4378	5.3816	5.3816
C3	1.8350	5.2775		3.8969	1.5291	2.5354	2.3958	6.2389	2.1629	2.1629	2.7709	2.7709	4.2016	4.2016	1.1031	1.1031
C4	5.2775	1.8350	3.8969		2.5354	1.5291	6.2389	2.3958	2.7709	2.7709	2.1629	2.1629	1.1031	1.1031	4.2016	4.2016
C5	2.7471	4.1537	1.5291	2.5354		1.5320	3.7338	4.9298	1.1059	1.1059	2.1710	2.1710	2.7825	2.7825	2.1700	2.1700
C6	4.1537	2.7471	2.5354	1.5291	1.5320		4.9298	3.7338	2.1710	2.1710	1.1059	1.1059	2.1700	2.1700	2.7825	2.7825
H7	1.3482	7.6733	2.3958	6.2389	3.7338	4.9298		8.6106	4.0132	4.0132	5.0723	5.0723	6.4293	6.4293	2.6481	2.6481
H8	7.6733	1.3482	6.2389	2.3958	4.9298	3.7338	8.6106		5.0723	5.0723	4.0132	4.0132	2.6481	2.6481	6.4293	6.4293
H9	2.9026	4.4681	2.1629	2.7709	1.1059	2.1710	4.0132	5.0723		1.7763	2.5240	3.0864	3.1195	2.5598	3.0803	2.5118
H10	2.9026	4.4681	2.1629	2.7709	1.1059	2.1710	4.0132	5.0723	1.7763		3.0864	2.5240	2.5598	3.1195	2.5118	3.0803
H11	4.4681	2.9026	2.7709	2.1629	2.1710	1.1059	5.0723	4.0132	2.5240	3.0864		1.7763	3.0803	2.5118	3.1195	2.5598
H12	4.4681	2.9026	2.7709	2.1629	2.1710	1.1059	5.0723	4.0132	3.0864	2.5240	1.7763		2.5118	3.0803	2.5598	3.1195
H13	5.3816	2.4378	4.2016	1.1031	2.7825	2.1700	6.4293	2.6481	3.1195	2.5598	3.0803	2.5118		1.7897	4.3991	4.7492
H14	5.3816	2.4378	4.2016	1.1031	2.7825	2.1700	6.4293	2.6481	2.5598	3.1195	2.5118	3.0803	1.7897		4.7492	4.3991
H15	2.4378	5.3816	1.1031	4.2016	2.1700	2.7825	2.6481	6.4293	3.0803	2.5118	3.1195	2.5598	4.3991	4.7492		1.7897
H16	2.4378	5.3816	1.1031	4.2016	2.1700	2.7825	2.6481	6.4293	2.5118	3.0803	2.5598	3.1195	4.7492	4.3991	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.156	S1	C3	H15	109.612
S1	C3	H16	109.612	S2	C4	C6	109.156
S2	C4	H13	109.612	S2	C4	H14	109.612
C3	S1	H7	96.440	C3	C5	C6	111.847
C3	C5	H9	109.285	C3	C5	H10	109.285
C4	S2	H8	96.440	C4	C6	C5	111.847
C4	C6	H11	109.285	C4	C6	H12	109.285
C5	C3	H15	110.007	C5	C3	H16	110.007
C5	C6	H11	109.721	C5	C6	H12	109.721
C6	C4	H13	110.007	C6	C4	H14	110.007
C6	C5	H9	109.721	C6	C5	H10	109.721
H9	C5	H10	106.851	H11	C6	H12	106.851
H13	C4	H14	108.434	H15	C3	H16	108.434

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

using model chemistry: MP2/cc-pVDZ

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

using model chemistry: MP2/cc-pVDZ

States and conformations

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