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	hartrees
Energy at 0K	-953.284723
Energy at 298.15K	-953.295355
HF Energy	-952.404741
Nuclear repulsion energy	336.065334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	2943	0.00
2	A_g	3067	2914	0.00
3	A_g	2801	2661	0.00
4	A_g	1511	1436	0.00
5	A_g	1510	1435	0.00
6	A_g	1424	1353	0.00
7	A_g	1324	1258	0.00
8	A_g	1137	1080	0.00
9	A_g	1095	1041	0.00
10	A_g	886	842	0.00
11	A_g	807	767	0.00
12	A_g	341	324	0.00
13	A_g	212	202	0.00
14	A_u	3166	3008	37.50
15	A_u	3131	2975	10.36
16	A_u	1342	1276	2.58
17	A_u	1136	1079	9.40
18	A_u	924	878	3.89
19	A_u	776	737	3.83
20	A_u	156	148	28.70
21	A_u	88	84	14.45
22	A_u	53	50	10.22
23	B_g	3162	3005	0.00
24	B_g	3113	2958	0.00
25	B_g	1347	1280	0.00
26	B_g	1286	1222	0.00
27	B_g	1084	1030	0.00
28	B_g	811	771	0.00
29	B_g	160	152	0.00
30	B_g	121	115	0.00
31	B_u	3099	2945	57.84
32	B_u	3074	2920	15.30
33	B_u	2801	2661	12.09
34	B_u	1527	1451	4.07
35	B_u	1507	1432	3.69
36	B_u	1382	1314	57.27
37	B_u	1255	1192	27.34
38	B_u	1086	1032	0.40
39	B_u	920	874	4.98
40	B_u	769	731	2.06
41	B_u	400	380	3.29
42	B_u	101	96	3.19

Atom	x (Å)	y (Å)	z (Å)
S1	1.480	3.083	0.000
S2	-1.480	-3.083	0.000
C3	1.480	1.261	0.000
C4	-1.480	-1.261	0.000
C5	0.038	0.763	0.000
C6	-0.038	-0.763	0.000
H7	2.807	3.232	0.000
H8	-2.807	-3.232	0.000
H9	-0.482	1.155	0.883
H10	-0.482	1.155	-0.883
H11	0.482	-1.155	0.883
H12	0.482	-1.155	-0.883
H13	-1.995	-0.890	-0.890
H14	-1.995	-0.890	0.890
H15	1.995	0.890	-0.890
H16	1.995	0.890	0.890

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8391	1.8221	5.2560	2.7312	4.1347	1.3353	7.6323	2.8889	2.8889	4.4421	4.4421	5.3527	5.3527	2.4218	2.4218
S2	6.8391		5.2560	1.8221	4.1347	2.7312	7.6323	1.3353	4.4421	4.4421	2.8889	2.8889	2.4218	2.4218	5.3527	5.3527
C3	1.8221	5.2560		3.8881	1.5256	2.5297	2.3764	6.2097	2.1542	2.1542	2.7586	2.7586	4.1825	4.1825	1.0931	1.0931
C4	5.2560	1.8221	3.8881		2.5297	1.5256	6.2097	2.3764	2.7586	2.7586	2.1542	2.1542	1.0931	1.0931	4.1825	4.1825
C5	2.7312	4.1347	1.5256	2.5297		1.5288	3.7098	4.9045	1.0968	1.0968	2.1581	2.1581	2.7673	2.7673	2.1540	2.1540
C6	4.1347	2.7312	2.5297	1.5256	1.5288		4.9045	3.7098	2.1581	2.1581	1.0968	1.0968	2.1540	2.1540	2.7673	2.7673
H7	1.3353	7.6323	2.3764	6.2097	3.7098	4.9045		8.5614	3.9890	3.9890	5.0426	5.0426	6.3908	6.3908	2.6335	2.6335
H8	7.6323	1.3353	6.2097	2.3764	4.9045	3.7098	8.5614		5.0426	5.0426	3.9890	3.9890	2.6335	2.6335	6.3908	6.3908
H9	2.8889	4.4421	2.1542	2.7586	1.0968	2.1581	3.9890	5.0426		1.7658	2.5032	3.0633	3.1008	2.5438	3.0579	2.4913
H10	2.8889	4.4421	2.1542	2.7586	1.0968	2.1581	3.9890	5.0426	1.7658		3.0633	2.5032	2.5438	3.1008	2.4913	3.0579
H11	4.4421	2.8889	2.7586	2.1542	2.1581	1.0968	5.0426	3.9890	2.5032	3.0633		1.7658	3.0579	2.4913	3.1008	2.5438
H12	4.4421	2.8889	2.7586	2.1542	2.1581	1.0968	5.0426	3.9890	3.0633	2.5032	1.7658		2.4913	3.0579	2.5438	3.1008
H13	5.3527	2.4218	4.1825	1.0931	2.7673	2.1540	6.3908	2.6335	3.1008	2.5438	3.0579	2.4913		1.7804	4.3691	4.7179
H14	5.3527	2.4218	4.1825	1.0931	2.7673	2.1540	6.3908	2.6335	2.5438	3.1008	2.4913	3.0579	1.7804		4.7179	4.3691
H15	2.4218	5.3527	1.0931	4.1825	2.1540	2.7673	2.6335	6.3908	3.0579	2.4913	3.1008	2.5438	4.3691	4.7179		1.7804
H16	2.4218	5.3527	1.0931	4.1825	2.1540	2.7673	2.6335	6.3908	2.4913	3.0579	2.5438	3.1008	4.7179	4.3691	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.020	S1	C3	H15	109.807
S1	C3	H16	109.807	S2	C4	C6	109.020
S2	C4	H13	109.807	S2	C4	H14	109.807
C3	S1	H7	96.417	C3	C5	C6	111.835
C3	C5	H9	109.375	C3	C5	H10	109.375
C4	S2	H8	96.417	C4	C6	C5	111.835
C4	C6	H11	109.375	C4	C6	H12	109.375
C5	C3	H15	109.573	C5	C3	H16	109.573
C5	C6	H11	109.464	C5	C6	H12	109.464
C6	C4	H13	109.573	C6	C4	H14	109.573
C6	C5	H9	109.464	C6	C5	H10	109.464
H9	C5	H10	107.216	H11	C6	H12	107.216
H13	C4	H14	109.048	H15	C3	H16	109.048

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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