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	hartrees
Energy at 0K	-47.986147
Energy at 298.15K	-47.996407
HF Energy	-47.512683
Nuclear repulsion energy	127.006037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3012	2940	0.00
2	A_g	2974	2903	0.00
3	A_g	2511	2450	0.00
4	A_g	1518	1481	0.00
5	A_g	1502	1466	0.00
6	A_g	1422	1388	0.00
7	A_g	1338	1306	0.00
8	A_g	1101	1074	0.00
9	A_g	1059	1033	0.00
10	A_g	807	787	0.00
11	A_g	730	712	0.00
12	A_g	325	317	0.00
13	A_g	194	189	0.00
14	A_u	3101	3027	63.72
15	A_u	3050	2976	27.19
16	A_u	1331	1299	1.29
17	A_u	1106	1080	4.52
18	A_u	915	893	2.06
19	A_u	753	735	3.96
20	A_u	122	119	16.99
21	A_u	80	78	31.65
22	A_u	48	47	19.85
23	B_g	3097	3023	0.00
24	B_g	3028	2956	0.00
25	B_g	1326	1294	0.00
26	B_g	1286	1255	0.00
27	B_g	1066	1041	0.00
28	B_g	805	786	0.00
29	B_g	139	136	0.00
30	B_g	89	86	0.00
31	B_u	3013	2941	77.68
32	B_u	2979	2907	33.97
33	B_u	2510	2450	66.93
34	B_u	1538	1501	4.55
35	B_u	1498	1462	2.53
36	B_u	1394	1360	58.32
37	B_u	1266	1235	35.23
38	B_u	1049	1024	2.43
39	B_u	835	815	6.91
40	B_u	690	673	4.26
41	B_u	374	365	6.81
42	B_u	93	91	4.48

Atom	x (Å)	y (Å)	z (Å)
S1	1.337	3.275	0.000
S2	-1.337	-3.275	0.000
C3	1.445	1.357	0.000
C4	-1.445	-1.357	0.000
C5	0.000	0.782	0.000
C6	0.000	-0.782	0.000
H7	2.707	3.509	0.000
H8	-2.707	-3.509	0.000
H9	-0.539	1.148	0.893
H10	-0.539	1.148	-0.893
H11	0.539	-1.148	0.893
H12	0.539	-1.148	-0.893
H13	-1.987	-1.038	-0.903
H14	-1.987	-1.038	0.903
H15	1.987	1.038	-0.903
H16	1.987	1.038	0.903

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0742	1.9209	5.4026	2.8286	4.2713	1.3900	7.8980	2.9733	2.9733	4.5819	4.5819	5.5193	5.5193	2.4987	2.4987
S2	7.0742		5.4026	1.9209	4.2713	2.8286	7.8980	1.3900	4.5819	4.5819	2.9733	2.9733	2.4987	2.4987	5.5193	5.5193
C3	1.9209	5.4026		3.9638	1.5548	2.5810	2.4955	6.3966	2.1854	2.1854	2.8093	2.8093	4.2811	4.2811	1.1011	1.1011
C4	5.4026	1.9209	3.9638		2.5810	1.5548	6.3966	2.4955	2.8093	2.8093	2.1854	2.1854	1.1011	1.1011	4.2811	4.2811
C5	2.8286	4.2713	1.5548	2.5810		1.5640	3.8427	5.0739	1.1056	1.1056	2.1938	2.1938	2.8419	2.8419	2.1980	2.1980
C6	4.2713	2.8286	2.5810	1.5548	1.5640		5.0739	3.8427	2.1938	2.1938	1.1056	1.1056	2.1980	2.1980	2.8419	2.8419
H7	1.3900	7.8980	2.4955	6.3966	3.8427	5.0739		8.8643	4.1123	4.1123	5.2143	5.2143	6.5976	6.5976	2.7283	2.7283
H8	7.8980	1.3900	6.3966	2.4955	5.0739	3.8427	8.8643		5.2143	5.2143	4.1123	4.1123	2.7283	2.7283	6.5976	6.5976
H9	2.9733	4.5819	2.1854	2.8093	1.1056	2.1938	4.1123	5.2143		1.7869	2.5360	3.1023	3.1784	2.6219	3.1020	2.5287
H10	2.9733	4.5819	2.1854	2.8093	1.1056	2.1938	4.1123	5.2143	1.7869		3.1023	2.5360	2.6219	3.1784	2.5287	3.1020
H11	4.5819	2.9733	2.8093	2.1854	2.1938	1.1056	5.2143	4.1123	2.5360	3.1023		1.7869	3.1020	2.5287	3.1784	2.6219
H12	4.5819	2.9733	2.8093	2.1854	2.1938	1.1056	5.2143	4.1123	3.1023	2.5360	1.7869		2.5287	3.1020	2.6219	3.1784
H13	5.5193	2.4987	4.2811	1.1011	2.8419	2.1980	6.5976	2.7283	3.1784	2.6219	3.1020	2.5287		1.8063	4.4840	4.8341
H14	5.5193	2.4987	4.2811	1.1011	2.8419	2.1980	6.5976	2.7283	2.6219	3.1784	2.5287	3.1020	1.8063		4.8341	4.4840
H15	2.4987	5.5193	1.1011	4.2811	2.1980	2.8419	2.7283	6.5976	3.1020	2.5287	3.1784	2.6219	4.4840	4.8341		1.8063
H16	2.4987	5.5193	1.1011	4.2811	2.1980	2.8419	2.7283	6.5976	2.5287	3.1020	2.6219	3.1784	4.8341	4.4840	1.8063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.487	S1	C3	H15	108.491
S1	C3	H16	108.491	S2	C4	C6	108.487
S2	C4	H13	108.491	S2	C4	H14	108.491
C3	S1	H7	96.510	C3	C5	C6	111.699
C3	C5	H9	109.299	C3	C5	H10	109.299
C4	S2	H8	96.510	C4	C6	C5	111.699
C4	C6	H11	109.299	C4	C6	H12	109.299
C5	C3	H15	110.542	C5	C3	H16	110.542
C5	C6	H11	109.320	C5	C6	H12	109.320
C6	C4	H13	110.542	C6	C4	H14	110.542
C6	C5	H9	109.320	C6	C5	H10	109.320
H9	C5	H10	107.822	H11	C6	H12	107.822
H13	C4	H14	110.221	H15	C3	H16	110.221

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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