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	hartrees
Energy at 0K	-949.429608
Energy at 298.15K	-949.440046
Nuclear repulsion energy	328.261894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3020	2993	0.00
2	A_g	2982	2955	0.00
3	A_g	2403	2381	0.00
4	A_g	1498	1484	0.00
5	A_g	1484	1471	0.00
6	A_g	1352	1340	0.00
7	A_g	1257	1245	0.00
8	A_g	1069	1059	0.00
9	A_g	1016	1006	0.00
10	A_g	797	790	0.00
11	A_g	703	696	0.00
12	A_g	324	321	0.00
13	A_g	197	195	0.00
14	A_u	3091	3063	31.61
15	A_u	3042	3014	9.02
16	A_u	1322	1310	1.67
17	A_u	1105	1095	1.99
18	A_u	871	863	2.77
19	A_u	745	738	9.49
20	A_u	186	184	58.56
21	A_u	108	107	10.24
22	A_u	54	53	5.41
23	B_g	3087	3058	0.00
24	B_g	3019	2991	0.00
25	B_g	1331	1318	0.00
26	B_g	1251	1240	0.00
27	B_g	1018	1008	0.00
28	B_g	772	765	0.00
29	B_g	184	182	0.00
30	B_g	134	133	0.00
31	B_u	3022	2994	38.45
32	B_u	2991	2964	9.92
33	B_u	2403	2381	78.59
34	B_u	1512	1498	10.44
35	B_u	1481	1467	5.76
36	B_u	1324	1312	54.12
37	B_u	1222	1211	28.07
38	B_u	1019	1010	6.20
39	B_u	825	818	5.98
40	B_u	670	664	7.65
41	B_u	374	370	11.81
42	B_u	95	94	5.06

Atom	x (Å)	y (Å)	z (Å)
S1	1.499	3.166	0.000
S2	-1.499	-3.166	0.000
C3	1.499	1.248	0.000
C4	-1.499	-1.248	0.000
C5	0.037	0.774	0.000
C6	-0.037	-0.774	0.000
H7	2.879	3.313	0.000
H8	-2.879	-3.313	0.000
H9	-0.478	1.172	0.894
H10	-0.478	1.172	-0.894
H11	0.478	-1.172	0.894
H12	0.478	-1.172	-0.894
H13	-2.025	-0.903	-0.904
H14	-2.025	-0.903	0.904
H15	2.025	0.903	-0.904
H16	2.025	0.903	0.904

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0061	1.9180	5.3362	2.8031	4.2293	1.3871	7.8194	2.9470	2.9470	4.5454	4.5454	5.4585	5.4585	2.4933	2.4933
S2	7.0061		5.3362	1.9180	4.2293	2.8031	7.8194	1.3871	4.5454	4.5454	2.9470	2.9470	2.4933	2.4933	5.4585	5.4585
C3	1.9180	5.3362		3.9016	1.5369	2.5399	2.4833	6.3222	2.1712	2.1712	2.7748	2.7748	4.2269	4.2269	1.1015	1.1015
C4	5.3362	1.9180	3.9016		2.5399	1.5369	6.3222	2.4833	2.7748	2.7748	2.1712	2.1712	1.1015	1.1015	4.2269	4.2269
C5	2.8031	4.2293	1.5369	2.5399		1.5503	3.8103	5.0208	1.1060	1.1060	2.1866	2.1866	2.8079	2.8079	2.1878	2.1878
C6	4.2293	2.8031	2.5399	1.5369	1.5503		5.0208	3.8103	2.1866	2.1866	1.1060	1.1060	2.1878	2.1878	2.8079	2.8079
H7	1.3871	7.8194	2.4833	6.3222	3.8103	5.0208		8.7779	4.0803	4.0803	5.1652	5.1652	6.5299	6.5299	2.7121	2.7121
H8	7.8194	1.3871	6.3222	2.4833	5.0208	3.8103	8.7779		5.1652	5.1652	4.0803	4.0803	2.7121	2.7121	6.5299	6.5299
H9	2.9470	4.5454	2.1712	2.7748	1.1060	2.1866	4.0803	5.1652		1.7890	2.5309	3.0993	3.1520	2.5884	3.0939	2.5174
H10	2.9470	4.5454	2.1712	2.7748	1.1060	2.1866	4.0803	5.1652	1.7890		3.0993	2.5309	2.5884	3.1520	2.5174	3.0939
H11	4.5454	2.9470	2.7748	2.1712	2.1866	1.1060	5.1652	4.0803	2.5309	3.0993		1.7890	3.0939	2.5174	3.1520	2.5884
H12	4.5454	2.9470	2.7748	2.1712	2.1866	1.1060	5.1652	4.0803	3.0993	2.5309	1.7890		2.5174	3.0939	2.5884	3.1520
H13	5.4585	2.4933	4.2269	1.1015	2.8079	2.1878	6.5299	2.7121	3.1520	2.5884	3.0939	2.5174		1.8084	4.4348	4.7894
H14	5.4585	2.4933	4.2269	1.1015	2.8079	2.1878	6.5299	2.7121	2.5884	3.1520	2.5174	3.0939	1.8084		4.7894	4.4348
H15	2.4933	5.4585	1.1015	4.2269	2.1878	2.8079	2.7121	6.5299	3.0939	2.5174	3.1520	2.5884	4.4348	4.7894		1.8084
H16	2.4933	5.4585	1.1015	4.2269	2.1878	2.8079	2.7121	6.5299	2.5174	3.0939	2.5884	3.1520	4.7894	4.4348	1.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	107.949	S1	C3	H15	108.266
S1	C3	H16	108.266	S2	C4	C6	107.949
S2	C4	H13	108.266	S2	C4	H14	108.266
C3	S1	H7	96.086	C3	C5	C6	110.710
C3	C5	H9	109.394	C3	C5	H10	109.394
C4	S2	H8	96.086	C4	C6	C5	110.710
C4	C6	H11	109.394	C4	C6	H12	109.394
C5	C3	H15	110.955	C5	C3	H16	110.955
C5	C6	H11	109.673	C5	C6	H12	109.673
C6	C4	H13	110.955	C6	C4	H14	110.955
C6	C5	H9	109.673	C6	C5	H10	109.673
H9	C5	H10	107.947	H11	C6	H12	107.947
H13	C4	H14	110.340	H15	C3	H16	110.340

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

using model chemistry: PBEPBE/3-21G

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	-0.004
2	S	-0.004
3	C	-0.630
4	C	-0.630
5	C	-0.400
6	C	-0.400
7	H	0.089
8	H	0.089
9	H	0.227
10	H	0.227
11	H	0.227
12	H	0.227
13	H	0.245
14	H	0.245
15	H	0.245
16	H	0.245

	x	y	z
x	11.135	2.780	0.000
y	2.780	14.464	0.000
z	0.000	0.000	7.039

<r²>	551.882
(<r²>)^1/2	23.492

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

using model chemistry: PBEPBE/3-21G

States and conformations

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