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	hartrees
Energy at 0K	-954.858739
Energy at 298.15K	-954.869373
Nuclear repulsion energy	334.963794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3080	2951	0.00
2	A_g	3050	2923	0.00
3	A_g	2715	2602	0.00
4	A_g	1474	1412	0.00
5	A_g	1468	1407	0.00
6	A_g	1394	1336	0.00
7	A_g	1263	1210	0.00
8	A_g	1120	1074	0.00
9	A_g	1075	1031	0.00
10	A_g	854	818	0.00
11	A_g	777	744	0.00
12	A_g	336	322	0.00
13	A_g	206	197	0.00
14	A_u	3146	3015	29.95
15	A_u	3107	2977	14.68
16	A_u	1309	1255	0.81
17	A_u	1096	1050	3.25
18	A_u	888	851	1.67
19	A_u	736	706	3.77
20	A_u	193	185	28.34
21	A_u	98	94	6.13
22	A_u	51	48	5.50
23	B_g	3143	3012	0.00
24	B_g	3087	2958	0.00
25	B_g	1321	1266	0.00
26	B_g	1246	1194	0.00
27	B_g	1036	993	0.00
28	B_g	774	742	0.00
29	B_g	191	183	0.00
30	B_g	129	124	0.00
31	B_u	3082	2954	58.81
32	B_u	3057	2929	15.49
33	B_u	2715	2602	6.76
34	B_u	1488	1426	7.10
35	B_u	1466	1405	3.78
36	B_u	1337	1282	34.90
37	B_u	1212	1162	19.76
38	B_u	1071	1026	0.24
39	B_u	885	848	1.89
40	B_u	739	708	5.42
41	B_u	390	374	4.47
42	B_u	100	96	3.39

Atom	x (Å)	y (Å)	z (Å)
S1	1.472	3.100	0.000
S2	-1.472	-3.100	0.000
C3	1.472	1.265	0.000
C4	-1.472	-1.265	0.000
C5	0.035	0.763	0.000
C6	-0.035	-0.763	0.000
H7	2.814	3.266	0.000
H8	-2.814	-3.266	0.000
H9	-0.488	1.158	0.882
H10	-0.488	1.158	-0.882
H11	0.488	-1.158	0.882
H12	0.488	-1.158	-0.882
H13	-2.001	-0.908	-0.891
H14	-2.001	-0.908	0.891
H15	2.001	0.908	-0.891
H16	2.001	0.908	0.891

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8627	1.8348	5.2645	2.7432	4.1460	1.3525	7.6743	2.8964	2.8964	4.4583	4.4583	5.3773	5.3773	2.4246	2.4246
S2	6.8627		5.2645	1.8348	4.1460	2.7432	7.6743	1.3525	4.4583	4.4583	2.8964	2.8964	2.4246	2.4246	5.3773	5.3773
C3	1.8348	5.2645		3.8814	1.5217	2.5264	2.4099	6.2371	2.1522	2.1522	2.7600	2.7600	4.1924	4.1924	1.0962	1.0962
C4	5.2645	1.8348	3.8814		2.5264	1.5217	6.2371	2.4099	2.7600	2.7600	2.1522	2.1522	1.0962	1.0962	4.1924	4.1924
C5	2.7432	4.1460	1.5217	2.5264		1.5268	3.7403	4.9348	1.0996	1.0996	2.1618	2.1618	2.7807	2.7807	2.1631	2.1631
C6	4.1460	2.7432	2.5264	1.5217	1.5268		4.9348	3.7403	2.1618	2.1618	1.0996	1.0996	2.1631	2.1631	2.7807	2.7807
H7	1.3525	7.6743	2.4099	6.2371	3.7403	4.9348		8.6228	4.0159	4.0159	5.0760	5.0760	6.4346	6.4346	2.6491	2.6491
H8	7.6743	1.3525	6.2371	2.4099	4.9348	3.7403	8.6228		5.0760	5.0760	4.0159	4.0159	2.6491	2.6491	6.4346	6.4346
H9	2.8964	4.4583	2.1522	2.7600	1.0996	2.1618	4.0159	5.0760		1.7643	2.5142	3.0715	3.1148	2.5608	3.0667	2.5021
H10	2.8964	4.4583	2.1522	2.7600	1.0996	2.1618	4.0159	5.0760	1.7643		3.0715	2.5142	2.5608	3.1148	2.5021	3.0667
H11	4.4583	2.8964	2.7600	2.1522	2.1618	1.0996	5.0760	4.0159	2.5142	3.0715		1.7643	3.0667	2.5021	3.1148	2.5608
H12	4.4583	2.8964	2.7600	2.1522	2.1618	1.0996	5.0760	4.0159	3.0715	2.5142	1.7643		2.5021	3.0667	2.5608	3.1148
H13	5.3773	2.4246	4.1924	1.0962	2.7807	2.1631	6.4346	2.6491	3.1148	2.5608	3.0667	2.5021		1.7821	4.3949	4.7425
H14	5.3773	2.4246	4.1924	1.0962	2.7807	2.1631	6.4346	2.6491	2.5608	3.1148	2.5021	3.0667	1.7821		4.7425	4.3949
H15	2.4246	5.3773	1.0962	4.1924	2.1631	2.7807	2.6491	6.4346	3.0667	2.5021	3.1148	2.5608	4.3949	4.7425		1.7821
H16	2.4246	5.3773	1.0962	4.1924	2.1631	2.7807	2.6491	6.4346	2.5021	3.0667	2.5608	3.1148	4.7425	4.3949	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.276	S1	C3	H15	109.011
S1	C3	H16	109.011	S2	C4	C6	109.276
S2	C4	H13	109.011	S2	C4	H14	109.011
C3	S1	H7	97.080	C3	C5	C6	111.938
C3	C5	H9	109.318	C3	C5	H10	109.318
C4	S2	H8	97.080	C4	C6	C5	111.938
C4	C6	H11	109.318	C4	C6	H12	109.318
C5	C3	H15	110.383	C5	C3	H16	110.383
C5	C6	H11	109.718	C5	C6	H12	109.718
C6	C4	H13	110.383	C6	C4	H14	110.383
C6	C5	H9	109.718	C6	C5	H10	109.718
H9	C5	H10	106.688	H11	C6	H12	106.688
H13	C4	H14	108.748	H15	C3	H16	108.748

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.199
2	S	0.199
3	C	0.237
4	C	0.237
5	C	0.556
6	C	0.556
7	H	0.095
8	H	0.095
9	H	-0.301
10	H	-0.301
11	H	-0.301
12	H	-0.301
13	H	-0.243
14	H	-0.243
15	H	-0.243
16	H	-0.243

	x	y	z
x	13.613	2.654	0.000
y	2.654	17.579	0.000
z	0.000	0.000	11.542

<r²>	533.195
(<r²>)^1/2	23.091

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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