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	hartrees
Energy at 0K	-954.792945
Energy at 298.15K	-954.803760
Nuclear repulsion energy	335.793218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	2943	0.00
2	A_g	3054	2916	0.00
3	A_g	2734	2611	0.00
4	A_g	1498	1430	0.00
5	A_g	1495	1428	0.00
6	A_g	1406	1343	0.00
7	A_g	1281	1223	0.00
8	A_g	1119	1068	0.00
9	A_g	1072	1024	0.00
10	A_g	861	822	0.00
11	A_g	778	743	0.00
12	A_g	330	315	0.00
13	A_g	202	193	0.00
14	A_u	3147	3004	42.88
15	A_u	3112	2972	11.71
16	A_u	1320	1260	1.41
17	A_u	1112	1062	3.85
18	A_u	894	854	2.24
19	A_u	746	712	4.77
20	A_u	259	248	48.08
21	A_u	112	107	3.66
22	A_u	54	52	4.41
23	B_g	3143	3001	0.00
24	B_g	3094	2954	0.00
25	B_g	1333	1273	0.00
26	B_g	1258	1201	0.00
27	B_g	1048	1001	0.00
28	B_g	781	746	0.00
29	B_g	256	245	0.00
30	B_g	137	131	0.00
31	B_u	3084	2945	61.64
32	B_u	3062	2923	14.58
33	B_u	2734	2611	28.85
34	B_u	1513	1445	3.97
35	B_u	1492	1424	3.70
36	B_u	1352	1291	47.44
37	B_u	1232	1176	28.78
38	B_u	1066	1018	0.52
39	B_u	894	853	3.72
40	B_u	740	707	4.72
41	B_u	383	366	5.41
42	B_u	96	92	3.92

Atom	x (Å)	y (Å)	z (Å)
S1	1.473	3.091	0.000
S2	-1.473	-3.091	0.000
C3	1.473	1.263	0.000
C4	-1.473	-1.263	0.000
C5	0.036	0.762	0.000
C6	-0.036	-0.762	0.000
H7	2.806	3.253	0.000
H8	-2.806	-3.253	0.000
H9	-0.486	1.157	0.879
H10	-0.486	1.157	-0.879
H11	0.486	-1.157	0.879
H12	0.486	-1.157	-0.879
H13	-1.998	-0.900	-0.886
H14	-1.998	-0.900	0.886
H15	1.998	0.900	-0.886
H16	1.998	0.900	0.886

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8471	1.8274	5.2565	2.7362	4.1375	1.3430	7.6516	2.8895	2.8895	4.4480	4.4480	5.3629	5.3629	2.4205	2.4205
S2	6.8471		5.2565	1.8274	4.1375	2.7362	7.6516	1.3430	4.4480	4.4480	2.8895	2.8895	2.4205	2.4205	5.3629	5.3629
C3	1.8274	5.2565		3.8804	1.5219	2.5252	2.3951	6.2210	2.1495	2.1495	2.7570	2.7570	4.1850	4.1850	1.0924	1.0924
C4	5.2565	1.8274	3.8804		2.5252	1.5219	6.2210	2.3951	2.7570	2.7570	2.1495	2.1495	1.0924	1.0924	4.1850	4.1850
C5	2.7362	4.1375	1.5219	2.5252		1.5260	3.7254	4.9188	1.0954	1.0954	2.1581	2.1581	2.7723	2.7723	2.1580	2.1580
C6	4.1375	2.7362	2.5252	1.5219	1.5260		4.9188	3.7254	2.1581	2.1581	1.0954	1.0954	2.1580	2.1580	2.7723	2.7723
H7	1.3430	7.6516	2.3951	6.2210	3.7254	4.9188		8.5918	4.0005	4.0005	5.0594	5.0594	6.4121	6.4121	2.6405	2.6405
H8	7.6516	1.3430	6.2210	2.3951	4.9188	3.7254	8.5918		5.0594	5.0594	4.0005	4.0005	2.6405	2.6405	6.4121	6.4121
H9	2.8895	4.4480	2.1495	2.7570	1.0954	2.1581	4.0005	5.0594		1.7574	2.5095	3.0637	3.1036	2.5530	3.0584	2.4978
H10	2.8895	4.4480	2.1495	2.7570	1.0954	2.1581	4.0005	5.0594	1.7574		3.0637	2.5095	2.5530	3.1036	2.4978	3.0584
H11	4.4480	2.8895	2.7570	2.1495	2.1581	1.0954	5.0594	4.0005	2.5095	3.0637		1.7574	3.0584	2.4978	3.1036	2.5530
H12	4.4480	2.8895	2.7570	2.1495	2.1581	1.0954	5.0594	4.0005	3.0637	2.5095	1.7574		2.4978	3.0584	2.5530	3.1036
H13	5.3629	2.4205	4.1850	1.0924	2.7723	2.1580	6.4121	2.6405	3.1036	2.5530	3.0584	2.4978		1.7722	4.3836	4.7283
H14	5.3629	2.4205	4.1850	1.0924	2.7723	2.1580	6.4121	2.6405	2.5530	3.1036	2.4978	3.0584	1.7722		4.7283	4.3836
H15	2.4205	5.3629	1.0924	4.1850	2.1580	2.7723	2.6405	6.4121	3.0584	2.4978	3.1036	2.5530	4.3836	4.7283		1.7722
H16	2.4205	5.3629	1.0924	4.1850	2.1580	2.7723	2.6405	6.4121	2.4978	3.0584	2.5530	3.1036	4.7283	4.3836	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.225	S1	C3	H15	109.402
S1	C3	H16	109.402	S2	C4	C6	109.225
S2	C4	H13	109.402	S2	C4	H14	109.402
C3	S1	H7	96.945	C3	C5	C6	111.892
C3	C5	H9	109.339	C3	C5	H10	109.339
C4	S2	H8	96.945	C4	C6	C5	111.892
C4	C6	H11	109.339	C4	C6	H12	109.339
C5	C3	H15	110.187	C5	C3	H16	110.187
C5	C6	H11	109.731	C5	C6	H12	109.731
C6	C4	H13	110.187	C6	C4	H14	110.187
C6	C5	H9	109.731	C6	C5	H10	109.731
H9	C5	H10	106.667	H11	C6	H12	106.667
H13	C4	H14	108.419	H15	C3	H16	108.419

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

using model chemistry: B1B95/6-31G**

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	-0.046
2	S	-0.046
3	C	-0.379
4	C	-0.379
5	C	-0.233
6	C	-0.233
7	H	0.069
8	H	0.069
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157

	x	y	z
x	11.065	2.412	0.000
y	2.412	14.238	0.000
z	0.000	0.000	8.342

<r²>	530.280
(<r²>)^1/2	23.028

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

using model chemistry: B1B95/6-31G**

States and conformations

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