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	hartrees
Energy at 0K	-948.367280
Energy at 298.15K	-948.378057
HF Energy	-947.756896
Nuclear repulsion energy	332.912368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	2956	0.00
2	A_g	3082	2932	0.00
3	A_g	2781	2646	0.00
4	A_g	1586	1509	0.00
5	A_g	1583	1506	0.00
6	A_g	1435	1365	0.00
7	A_g	1357	1291	0.00
8	A_g	1108	1054	0.00
9	A_g	1046	995	0.00
10	A_g	875	833	0.00
11	A_g	773	736	0.00
12	A_g	343	326	0.00
13	A_g	214	203	0.00
14	A_u	3170	3016	37.76
15	A_u	3138	2986	4.52
16	A_u	1392	1324	1.56
17	A_u	1183	1125	2.89
18	A_u	948	902	2.24
19	A_u	772	735	5.28
20	A_u	193	183	39.36
21	A_u	107	102	17.64
22	A_u	57	54	5.80
23	B_g	3164	3010	0.00
24	B_g	3121	2969	0.00
25	B_g	1399	1331	0.00
26	B_g	1331	1266	0.00
27	B_g	1109	1055	0.00
28	B_g	825	784	0.00
29	B_g	186	177	0.00
30	B_g	139	133	0.00
31	B_u	3109	2957	45.69
32	B_u	3089	2938	7.06
33	B_u	2781	2646	21.80
34	B_u	1599	1522	6.38
35	B_u	1579	1502	8.33
36	B_u	1413	1344	40.52
37	B_u	1307	1243	20.70
38	B_u	1045	995	3.71
39	B_u	905	861	2.53
40	B_u	738	702	2.85
41	B_u	405	385	6.27
42	B_u	105	99	3.79

Atom	x (Å)	y (Å)	z (Å)
S1	1.372	3.172	0.000
S2	-1.372	-3.172	0.000
C3	1.444	1.333	0.000
C4	-1.444	-1.333	0.000
C5	0.000	0.775	0.000
C6	0.000	-0.775	0.000
H7	2.694	3.382	0.000
H8	-2.694	-3.382	0.000
H9	-0.530	1.142	0.887
H10	-0.530	1.142	-0.887
H11	0.530	-1.142	0.887
H12	0.530	-1.142	-0.887
H13	-1.972	-0.984	-0.892
H14	-1.972	-0.984	0.892
H15	1.972	0.984	-0.892
H16	1.972	0.984	0.892

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9111	1.8400	5.3122	2.7618	4.1778	1.3388	7.7125	2.9201	2.9201	4.4832	4.4832	5.4079	5.4079	2.4377	2.4377
S2	6.9111		5.3122	1.8400	4.1778	2.7618	7.7125	1.3388	4.4832	4.4832	2.9201	2.9201	2.4377	2.4377	5.4079	5.4079
C3	1.8400	5.3122		3.9303	1.5482	2.5548	2.4004	6.2734	2.1732	2.1732	2.7831	2.7831	4.2229	4.2229	1.0938	1.0938
C4	5.3122	1.8400	3.9303		2.5548	1.5482	6.2734	2.4004	2.7831	2.7831	2.1732	2.1732	1.0938	1.0938	4.2229	4.2229
C5	2.7618	4.1778	1.5482	2.5548		1.5492	3.7493	4.9534	1.0971	1.0971	2.1774	2.1774	2.7887	2.7887	2.1746	2.1746
C6	4.1778	2.7618	2.5548	1.5482	1.5492		4.9534	3.7493	2.1774	2.1774	1.0971	1.0971	2.1746	2.1746	2.7887	2.7887
H7	1.3388	7.7125	2.4004	6.2734	3.7493	4.9534		8.6479	4.0255	4.0255	5.0924	5.0924	6.4522	6.4522	2.6587	2.6587
H8	7.7125	1.3388	6.2734	2.4004	4.9534	3.7493	8.6479		5.0924	5.0924	4.0255	4.0255	2.6587	2.6587	6.4522	6.4522
H9	2.9201	4.4832	2.1732	2.7831	1.0971	2.1774	4.0255	5.0924		1.7747	2.5178	3.0804	3.1244	2.5683	3.0748	2.5077
H10	2.9201	4.4832	2.1732	2.7831	1.0971	2.1774	4.0255	5.0924	1.7747		3.0804	2.5178	2.5683	3.1244	2.5077	3.0748
H11	4.4832	2.9201	2.7831	2.1732	2.1774	1.0971	5.0924	4.0255	2.5178	3.0804		1.7747	3.0748	2.5077	3.1244	2.5683
H12	4.4832	2.9201	2.7831	2.1732	2.1774	1.0971	5.0924	4.0255	3.0804	2.5178	1.7747		2.5077	3.0748	2.5683	3.1244
H13	5.4079	2.4377	4.2229	1.0938	2.7887	2.1746	6.4522	2.6587	3.1244	2.5683	3.0748	2.5077		1.7838	4.4079	4.7552
H14	5.4079	2.4377	4.2229	1.0938	2.7887	2.1746	6.4522	2.6587	2.5683	3.1244	2.5077	3.0748	1.7838		4.7552	4.4079
H15	2.4377	5.4079	1.0938	4.2229	2.1746	2.7887	2.6587	6.4522	3.0748	2.5077	3.1244	2.5683	4.4079	4.7552		1.7838
H16	2.4377	5.4079	1.0938	4.2229	2.1746	2.7887	2.6587	6.4522	2.5077	3.0748	2.5683	3.1244	4.7552	4.4079	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.893	S1	C3	H15	109.747
S1	C3	H16	109.747	S2	C4	C6	108.893
S2	C4	H13	109.747	S2	C4	H14	109.747
C3	S1	H7	96.804	C3	C5	C6	111.136
C3	C5	H9	109.290	C3	C5	H10	109.290
C4	S2	H8	96.804	C4	C6	C5	111.136
C4	C6	H11	109.290	C4	C6	H12	109.290
C5	C3	H15	109.591	C5	C3	H16	109.591
C5	C6	H11	109.548	C5	C6	H12	109.548
C6	C4	H13	109.591	C6	C4	H14	109.591
C6	C5	H9	109.548	C6	C5	H10	109.548
H9	C5	H10	107.969	H11	C6	H12	107.969
H13	C4	H14	109.258	H15	C3	H16	109.258

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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