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	hartrees
Energy at 0K	-953.509426
Energy at 298.15K	-953.520100
HF Energy	-952.382909
Nuclear repulsion energy	336.385674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3101	2937	0.00
2	A_g	3075	2912	0.00
3	A_g	2686	2544	0.00
4	A_g	1530	1449	0.00
5	A_g	1525	1444	0.00
6	A_g	1433	1358	0.00
7	A_g	1333	1262	0.00
8	A_g	1140	1080	0.00
9	A_g	1099	1041	0.00
10	A_g	879	832	0.00
11	A_g	807	765	0.00
12	A_g	346	327	0.00
13	A_g	213	202	0.00
14	A_u	3170	3002	39.30
15	A_u	3138	2972	8.33
16	A_u	1360	1288	2.74
17	A_u	1148	1087	10.20
18	A_u	930	881	4.94
19	A_u	761	721	6.14
20	A_u	163	155	35.34
21	A_u	94	89	19.43
22	A_u	56	53	10.21
23	B_g	3166	2998	0.00
24	B_g	3122	2956	0.00
25	B_g	1368	1296	0.00
26	B_g	1297	1229	0.00
27	B_g	1091	1033	0.00
28	B_g	807	765	0.00
29	B_g	165	157	0.00
30	B_g	129	122	0.00
31	B_u	3102	2938	61.72
32	B_u	3081	2918	11.70
33	B_u	2686	2544	23.07
34	B_u	1546	1465	7.82
35	B_u	1521	1440	4.63
36	B_u	1394	1320	60.00
37	B_u	1268	1200	22.09
38	B_u	1090	1032	0.37
39	B_u	914	865	4.53
40	B_u	768	727	1.53
41	B_u	403	381	3.93
42	B_u	103	98	3.80

Atom	x (Å)	y (Å)	z (Å)
S1	1.320	3.148	0.000
S2	-1.320	-3.148	0.000
C3	1.413	1.330	0.000
C4	-1.413	-1.330	0.000
C5	0.000	0.763	0.000
C6	0.000	-0.763	0.000
H7	2.645	3.374	0.000
H8	-2.645	-3.374	0.000
H9	-0.538	1.131	0.881
H10	-0.538	1.131	-0.881
H11	0.538	-1.131	0.881
H12	0.538	-1.131	-0.881
H13	-1.949	-0.988	-0.888
H14	-1.949	-0.988	0.888
H15	1.949	0.988	-0.888
H16	1.949	0.988	0.888

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8279	1.8209	5.2465	2.7261	4.1284	1.3439	7.6327	2.8809	2.8809	4.4383	4.4383	5.3461	5.3461	2.4194	2.4194
S2	6.8279		5.2465	1.8209	4.1284	2.7261	7.6327	1.3439	4.4383	4.4383	2.8809	2.8809	2.4194	2.4194	5.3461	5.3461
C3	1.8209	5.2465		3.8811	1.5226	2.5256	2.3862	6.2122	2.1502	2.1502	2.7562	2.7562	4.1788	4.1788	1.0923	1.0923
C4	5.2465	1.8209	3.8811		2.5256	1.5226	6.2122	2.3862	2.7562	2.7562	2.1502	2.1502	1.0923	1.0923	4.1788	4.1788
C5	2.7261	4.1284	1.5226	2.5256		1.5266	3.7161	4.9101	1.0957	1.0957	2.1570	2.1570	2.7663	2.7663	2.1534	2.1534
C6	4.1284	2.7261	2.5256	1.5226	1.5266		4.9101	3.7161	2.1570	2.1570	1.0957	1.0957	2.1534	2.1534	2.7663	2.7663
H7	1.3439	7.6327	2.3862	6.2122	3.7161	4.9101		8.5737	3.9922	3.9922	5.0501	5.0501	6.3962	6.3962	2.6396	2.6396
H8	7.6327	1.3439	6.2122	2.3862	4.9101	3.7161	8.5737		5.0501	5.0501	3.9922	3.9922	2.6396	2.6396	6.3962	6.3962
H9	2.8809	4.4383	2.1502	2.7562	1.0957	2.1570	3.9922	5.0501		1.7620	2.5043	3.0620	3.0997	2.5450	3.0554	2.4909
H10	2.8809	4.4383	2.1502	2.7562	1.0957	2.1570	3.9922	5.0501	1.7620		3.0620	2.5043	2.5450	3.0997	2.4909	3.0554
H11	4.4383	2.8809	2.7562	2.1502	2.1570	1.0957	5.0501	3.9922	2.5043	3.0620		1.7620	3.0554	2.4909	3.0997	2.5450
H12	4.4383	2.8809	2.7562	2.1502	2.1570	1.0957	5.0501	3.9922	3.0620	2.5043	1.7620		2.4909	3.0554	2.5450	3.0997
H13	5.3461	2.4194	4.1788	1.0923	2.7663	2.1534	6.3962	2.6396	3.0997	2.5450	3.0554	2.4909		1.7768	4.3694	4.7168
H14	5.3461	2.4194	4.1788	1.0923	2.7663	2.1534	6.3962	2.6396	2.5450	3.0997	2.4909	3.0554	1.7768		4.7168	4.3694
H15	2.4194	5.3461	1.0923	4.1788	2.1534	2.7663	2.6396	6.3962	3.0554	2.4909	3.0997	2.5450	4.3694	4.7168		1.7768
H16	2.4194	5.3461	1.0923	4.1788	2.1534	2.7663	2.6396	6.3962	2.4909	3.0554	2.5450	3.0997	4.7168	4.3694	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.912	S1	C3	H15	109.756
S1	C3	H16	109.756	S2	C4	C6	108.912
S2	C4	H13	109.756	S2	C4	H14	109.756
C3	S1	H7	96.715	C3	C5	C6	111.845
C3	C5	H9	109.328	C3	C5	H10	109.328
C4	S2	H8	96.715	C4	C6	C5	111.845
C4	C6	H11	109.328	C4	C6	H12	109.328
C5	C3	H15	109.781	C5	C3	H16	109.781
C5	C6	H11	109.591	C5	C6	H12	109.591
C6	C4	H13	109.781	C6	C4	H14	109.781
C6	C5	H9	109.591	C6	C5	H10	109.591
H9	C5	H10	107.038	H11	C6	H12	107.038
H13	C4	H14	108.844	H15	C3	H16	108.844

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

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

States and conformations

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