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	hartrees
Energy at 0K	-954.654914
Energy at 298.15K
HF Energy	-954.654914
Nuclear repulsion energy	335.448928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3102	2938	0.00
2	A_g	3066	2903	0.00
3	A_g	2754	2608	0.00
4	A_g	1520	1439	0.00
5	A_g	1518	1437	0.00
6	A_g	1425	1350	0.00
7	A_g	1300	1231	0.00
8	A_g	1134	1074	0.00
9	A_g	1086	1029	0.00
10	A_g	881	835	0.00
11	A_g	800	757	0.00
12	A_g	340	322	0.00
13	A_g	210	199	0.00
14	A_u	3163	2995	33.17
15	A_u	3124	2958	13.44
16	A_u	1334	1263	1.57
17	A_u	1120	1061	4.87
18	A_u	902	854	2.27
19	A_u	743	704	3.75
20	A_u	125	119	1.77
21	A_u	57	54	3.78
22	A_u	150i	142i	50.64
23	B_g	3160	2992	0.00
24	B_g	3106	2941	0.00
25	B_g	1345	1273	0.00
26	B_g	1271	1203	0.00
27	B_g	1060	1004	0.00
28	B_g	786	744	0.00
29	B_g	138	131	0.00
30	B_g	123i	117i	0.00
31	B_u	3103	2939	50.45
32	B_u	3074	2911	14.53
33	B_u	2754	2608	40.12
34	B_u	1534	1452	4.24
35	B_u	1515	1435	4.27
36	B_u	1372	1299	54.56
37	B_u	1246	1180	30.82
38	B_u	1081	1023	0.38
39	B_u	916	867	5.19
40	B_u	760	720	4.32
41	B_u	397	376	5.44
42	B_u	100	95	4.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.445	2.771	0.000
S2	-1.445	-2.771	0.000
C3	1.445	1.280	0.000
C4	-1.445	-1.280	0.000
C5	0.002	0.764	0.000
C6	-0.002	-0.764	0.000
H7	2.477	3.038	0.000
H8	-2.477	-3.038	0.000
H9	-0.509	1.121	0.897
H10	-0.509	1.121	-0.897
H11	0.509	-1.121	0.897
H12	0.509	-1.121	-0.897
H13	-1.960	-0.920	-0.879
H14	-1.960	-0.920	0.879
H15	1.960	0.920	-0.879
H16	1.960	0.920	0.879

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.2507	1.4912	4.9765	2.4725	3.8195	1.0652	7.0088	2.7107	2.7107	4.1022	4.1022	5.0980	5.0980	2.1128	2.1128
S2	6.2507		4.9765	1.4912	3.8195	2.4725	7.0088	1.0652	4.1022	4.1022	2.7107	2.7107	2.1128	2.1128	5.0980	5.0980
C3	1.4912	4.9765		3.8611	1.5331	2.5040	2.0380	5.8329	2.1564	2.1564	2.7285	2.7285	4.1480	4.1480	1.0801	1.0801
C4	4.9765	1.4912	3.8611		2.5040	1.5331	5.8329	2.0380	2.7285	2.7285	2.1564	2.1564	1.0801	1.0801	4.1480	4.1480
C5	2.4725	3.8195	1.5331	2.5040		1.5274	3.3610	4.5379	1.0924	1.0924	2.1479	2.1479	2.7302	2.7302	2.1519	2.1519
C6	3.8195	2.4725	2.5040	1.5331	1.5274		4.5379	3.3610	2.1479	2.1479	1.0924	1.0924	2.1519	2.1519	2.7302	2.7302
H7	1.0652	7.0088	2.0380	5.8329	3.3610	4.5379		7.8387	3.6597	3.6597	4.6871	4.6871	6.0097	6.0097	2.3505	2.3505
H8	7.0088	1.0652	5.8329	2.0380	4.5379	3.3610	7.8387		4.6871	4.6871	3.6597	3.6597	2.3505	2.3505	6.0097	6.0097
H9	2.7107	4.1022	2.1564	2.7285	1.0924	2.1479	3.6597	4.6871		1.7942	2.4620	3.0464	3.0697	2.5038	3.0479	2.4770
H10	2.7107	4.1022	2.1564	2.7285	1.0924	2.1479	3.6597	4.6871	1.7942		3.0464	2.4620	2.5038	3.0697	2.4770	3.0479
H11	4.1022	2.7107	2.7285	2.1564	2.1479	1.0924	4.6871	3.6597	2.4620	3.0464		1.7942	3.0479	2.4770	3.0697	2.5038
H12	4.1022	2.7107	2.7285	2.1564	2.1479	1.0924	4.6871	3.6597	3.0464	2.4620	1.7942		2.4770	3.0479	2.5038	3.0697
H13	5.0980	2.1128	4.1480	1.0801	2.7302	2.1519	6.0097	2.3505	3.0697	2.5038	3.0479	2.4770		1.7579	4.3298	4.6730
H14	5.0980	2.1128	4.1480	1.0801	2.7302	2.1519	6.0097	2.3505	2.5038	3.0697	2.4770	3.0479	1.7579		4.6730	4.3298
H15	2.1128	5.0980	1.0801	4.1480	2.1519	2.7302	2.3505	6.0097	3.0479	2.4770	3.0697	2.5038	4.3298	4.6730		1.7579
H16	2.1128	5.0980	1.0801	4.1480	2.1519	2.7302	2.3505	6.0097	2.4770	3.0479	2.5038	3.0697	4.6730	4.3298	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.672	S1	C3	H15	109.468
S1	C3	H16	109.468	S2	C4	C6	109.672
S2	C4	H13	109.468	S2	C4	H14	109.468
C3	S1	H7	104.493	C3	C5	C6	109.804
C3	C5	H9	109.284	C3	C5	H10	109.284
C4	S2	H8	104.493	C4	C6	C5	109.804
C4	C6	H11	109.284	C4	C6	H12	109.284
C5	C3	H15	109.646	C5	C3	H16	109.646
C5	C6	H11	109.018	C5	C6	H12	109.018
C6	C4	H13	109.646	C6	C4	H14	109.646
C6	C5	H9	109.018	C6	C5	H10	109.018
H9	C5	H10	110.422	H11	C6	H12	110.422
H13	C4	H14	108.925	H15	C3	H16	108.925

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

using model chemistry: M06-2X/6-31G*

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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Number	Element	Mulliken
1	S	-0.076
2	S	-0.076
3	C	-0.448
4	C	-0.448
5	C	-0.308
6	C	-0.308
7	H	0.101
8	H	0.101
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.192
14	H	0.192
15	H	0.192
16	H	0.192

	x	y	z
x	10.966	2.327	0.000
y	2.327	14.234	0.000
z	0.000	0.000	8.345

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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