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	hartrees
Energy at 0K	-954.806133
Energy at 298.15K	-954.816829
Nuclear repulsion energy	335.392088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3091	2941	0.00
2	A_g	3062	2914	0.00
3	A_g	2742	2609	0.00
4	A_g	1508	1435	0.00
5	A_g	1504	1431	0.00
6	A_g	1420	1351	0.00
7	A_g	1293	1231	0.00
8	A_g	1128	1073	0.00
9	A_g	1079	1027	0.00
10	A_g	874	832	0.00
11	A_g	784	746	0.00
12	A_g	338	321	0.00
13	A_g	208	198	0.00
14	A_u	3156	3003	40.73
15	A_u	3120	2969	11.84
16	A_u	1333	1269	1.31
17	A_u	1123	1069	3.66
18	A_u	904	860	2.30
19	A_u	751	715	5.32
20	A_u	197	188	42.46
21	A_u	104	99	10.19
22	A_u	54	51	5.86
23	B_g	3152	2999	0.00
24	B_g	3102	2951	0.00
25	B_g	1348	1282	0.00
26	B_g	1268	1207	0.00
27	B_g	1058	1006	0.00
28	B_g	788	750	0.00
29	B_g	194	185	0.00
30	B_g	138	131	0.00
31	B_u	3093	2943	60.70
32	B_u	3069	2921	14.22
33	B_u	2742	2609	28.77
34	B_u	1522	1449	4.80
35	B_u	1501	1428	3.89
36	B_u	1366	1300	46.72
37	B_u	1245	1185	28.44
38	B_u	1074	1021	0.71
39	B_u	907	863	4.01
40	B_u	747	711	4.42
41	B_u	392	373	5.65
42	B_u	102	97	4.00

Atom	x (Å)	y (Å)	z (Å)
S1	1.332	3.160	0.000
S2	-1.332	-3.160	0.000
C3	1.413	1.332	0.000
C4	-1.413	-1.332	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.656	3.383	0.000
H8	-2.656	-3.383	0.000
H9	-0.540	1.134	0.879
H10	-0.540	1.134	-0.879
H11	0.540	-1.134	0.879
H12	0.540	-1.134	-0.879
H13	-1.956	-0.995	-0.886
H14	-1.956	-0.995	0.886
H15	1.956	0.995	-0.886
H16	1.956	0.995	0.886

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8588	1.8299	5.2644	2.7416	4.1439	1.3430	7.6626	2.8951	2.8951	4.4542	4.4542	5.3725	5.3725	2.4212	2.4212
S2	6.8588		5.2644	1.8299	4.1439	2.7416	7.6626	1.3430	4.4542	4.4542	2.8951	2.8951	2.4212	2.4212	5.3725	5.3725
C3	1.8299	5.2644		3.8836	1.5228	2.5277	2.3982	6.2280	2.1506	2.1506	2.7598	2.7598	4.1894	4.1894	1.0928	1.0928
C4	5.2644	1.8299	3.8836		2.5277	1.5228	6.2280	2.3982	2.7598	2.7598	2.1506	2.1506	1.0928	1.0928	4.1894	4.1894
C5	2.7416	4.1439	1.5228	2.5277		1.5277	3.7302	4.9245	1.0960	1.0960	2.1601	2.1601	2.7760	2.7760	2.1599	2.1599
C6	4.1439	2.7416	2.5277	1.5228	1.5277		4.9245	3.7302	2.1601	2.1601	1.0960	1.0960	2.1599	2.1599	2.7760	2.7760
H7	1.3430	7.6626	2.3982	6.2280	3.7302	4.9245		8.6021	4.0056	4.0056	5.0649	5.0649	6.4207	6.4207	2.6413	2.6413
H8	7.6626	1.3430	6.2280	2.3982	4.9245	3.7302	8.6021		5.0649	5.0649	4.0056	4.0056	2.6413	2.6413	6.4207	6.4207
H9	2.8951	4.4542	2.1506	2.7598	1.0960	2.1601	4.0056	5.0649		1.7580	2.5120	3.0660	3.1073	2.5572	3.0603	2.4998
H10	2.8951	4.4542	2.1506	2.7598	1.0960	2.1601	4.0056	5.0649	1.7580		3.0660	2.5120	2.5572	3.1073	2.4998	3.0603
H11	4.4542	2.8951	2.7598	2.1506	2.1601	1.0960	5.0649	4.0056	2.5120	3.0660		1.7580	3.0603	2.4998	3.1073	2.5572
H12	4.4542	2.8951	2.7598	2.1506	2.1601	1.0960	5.0649	4.0056	3.0660	2.5120	1.7580		2.4998	3.0603	2.5572	3.1073
H13	5.3725	2.4212	4.1894	1.0928	2.7760	2.1599	6.4207	2.6413	3.1073	2.5572	3.0603	2.4998		1.7728	4.3893	4.7338
H14	5.3725	2.4212	4.1894	1.0928	2.7760	2.1599	6.4207	2.6413	2.5572	3.1073	2.4998	3.0603	1.7728		4.7338	4.3893
H15	2.4212	5.3725	1.0928	4.1894	2.1599	2.7760	2.6413	6.4207	3.0603	2.4998	3.1073	2.5572	4.3893	4.7338		1.7728
H16	2.4212	5.3725	1.0928	4.1894	2.1599	2.7760	2.6413	6.4207	2.4998	3.0603	2.5572	3.1073	4.7338	4.3893	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.373	S1	C3	H15	109.267
S1	C3	H16	109.267	S2	C4	C6	109.373
S2	C4	H13	109.267	S2	C4	H14	109.267
C3	S1	H7	97.002	C3	C5	C6	111.913
C3	C5	H9	109.332	C3	C5	H10	109.332
C4	S2	H8	97.002	C4	C6	C5	111.913
C4	C6	H11	109.332	C4	C6	H12	109.332
C5	C3	H15	110.251	C5	C3	H16	110.251
C5	C6	H11	109.738	C5	C6	H12	109.738
C6	C4	H13	110.251	C6	C4	H14	110.251
C6	C5	H9	109.738	C6	C5	H10	109.738
H9	C5	H10	106.644	H11	C6	H12	106.644
H13	C4	H14	108.410	H15	C3	H16	108.410

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

using model chemistry: mPW1PW91/6-31G**

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	-0.048
2	S	-0.048
3	C	-0.404
4	C	-0.404
5	C	-0.255
6	C	-0.255
7	H	0.073
8	H	0.073
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.167
14	H	0.167
15	H	0.167
16	H	0.167

<r²>	531.879
(<r²>)^1/2	23.062

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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