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	hartrees
Energy at 0K	-954.507905
Energy at 298.15K	-954.518548
HF Energy	-954.161640
Nuclear repulsion energy	335.353950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	2949	0.00
2	A_g	3041	2917	0.00
3	A_g	2715	2605	0.00
4	A_g	1505	1443	0.00
5	A_g	1501	1440	0.00
6	A_g	1402	1345	0.00
7	A_g	1284	1232	0.00
8	A_g	1112	1067	0.00
9	A_g	1062	1019	0.00
10	A_g	857	822	0.00
11	A_g	767	736	0.00
12	A_g	336	322	0.00
13	A_g	206	197	0.00
14	A_u	3131	3004	37.10
15	A_u	3091	2965	14.17
16	A_u	1328	1275	1.10
17	A_u	1112	1067	3.43
18	A_u	901	864	1.50
19	A_u	750	720	3.32
20	A_u	186	179	26.26
21	A_u	100	96	8.65
22	A_u	53	51	5.64
23	B_g	3127	3000	0.00
24	B_g	3072	2947	0.00
25	B_g	1343	1288	0.00
26	B_g	1266	1214	0.00
27	B_g	1050	1007	0.00
28	B_g	788	756	0.00
29	B_g	183	176	0.00
30	B_g	131	126	0.00
31	B_u	3076	2951	58.58
32	B_u	3048	2924	16.63
33	B_u	2715	2605	8.89
34	B_u	1522	1460	5.84
35	B_u	1498	1437	3.48
36	B_u	1354	1299	31.01
37	B_u	1240	1190	25.00
38	B_u	1056	1013	0.39
39	B_u	889	853	2.04
40	B_u	732	702	4.17
41	B_u	389	374	4.24
42	B_u	100	96	3.13

Atom	x (Å)	y (Å)	z (Å)
S1	1.474	3.096	0.000
S2	-1.474	-3.096	0.000
C3	1.474	1.260	0.000
C4	-1.474	-1.260	0.000
C5	0.035	0.763	0.000
C6	-0.035	-0.763	0.000
H7	2.805	3.253	0.000
H8	-2.805	-3.253	0.000
H9	-0.484	1.155	0.877
H10	-0.484	1.155	-0.877
H11	0.484	-1.155	0.877
H12	0.484	-1.155	-0.877
H13	-1.999	-0.906	-0.885
H14	-1.999	-0.906	0.885
H15	1.999	0.906	-0.885
H16	1.999	0.906	0.885

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8572	1.8355	5.2594	2.7406	4.1432	1.3403	7.6558	2.8922	2.8922	4.4521	4.4521	5.3718	5.3718	2.4192	2.4192
S2	6.8572		5.2594	1.8355	4.1432	2.7406	7.6558	1.3403	4.4521	4.4521	2.8922	2.8922	2.4192	2.4192	5.3718	5.3718
C3	1.8355	5.2594		3.8781	1.5220	2.5239	2.3965	6.2189	2.1474	2.1474	2.7540	2.7540	4.1874	4.1874	1.0880	1.0880
C4	5.2594	1.8355	3.8781		2.5239	1.5220	6.2189	2.3965	2.7540	2.7540	2.1474	2.1474	1.0880	1.0880	4.1874	4.1874
C5	2.7406	4.1432	1.5220	2.5239		1.5275	3.7243	4.9187	1.0919	1.0919	2.1563	2.1563	2.7760	2.7760	2.1584	2.1584
C6	4.1432	2.7406	2.5239	1.5220	1.5275		4.9187	3.7243	2.1563	2.1563	1.0919	1.0919	2.1584	2.1584	2.7760	2.7760
H7	1.3403	7.6558	2.3965	6.2189	3.7243	4.9187		8.5904	3.9978	3.9978	5.0587	5.0587	6.4153	6.4153	2.6344	2.6344
H8	7.6558	1.3403	6.2189	2.3965	4.9187	3.7243	8.5904		5.0587	5.0587	3.9978	3.9978	2.6344	2.6344	6.4153	6.4153
H9	2.8922	4.4521	2.1474	2.7540	1.0919	2.1563	3.9978	5.0587		1.7538	2.5050	3.0579	3.1063	2.5585	3.0541	2.4949
H10	2.8922	4.4521	2.1474	2.7540	1.0919	2.1563	3.9978	5.0587	1.7538		3.0579	2.5050	2.5585	3.1063	2.4949	3.0541
H11	4.4521	2.8922	2.7540	2.1474	2.1563	1.0919	5.0587	3.9978	2.5050	3.0579		1.7538	3.0541	2.4949	3.1063	2.5585
H12	4.4521	2.8922	2.7540	2.1474	2.1563	1.0919	5.0587	3.9978	3.0579	2.5050	1.7538		2.4949	3.0541	2.5585	3.1063
H13	5.3718	2.4192	4.1874	1.0880	2.7760	2.1584	6.4153	2.6344	3.1063	2.5585	3.0541	2.4949		1.7693	4.3893	4.7325
H14	5.3718	2.4192	4.1874	1.0880	2.7760	2.1584	6.4153	2.6344	2.5585	3.1063	2.4949	3.0541	1.7693		4.7325	4.3893
H15	2.4192	5.3718	1.0880	4.1874	2.1584	2.7760	2.6344	6.4153	3.0541	2.4949	3.1063	2.5585	4.3893	4.7325		1.7693
H16	2.4192	5.3718	1.0880	4.1874	2.1584	2.7760	2.6344	6.4153	2.4949	3.0541	2.5585	3.1063	4.7325	4.3893	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.069	S1	C3	H15	108.990
S1	C3	H16	108.990	S2	C4	C6	109.069
S2	C4	H13	108.990	S2	C4	H14	108.990
C3	S1	H7	96.739	C3	C5	C6	111.719
C3	C5	H9	109.372	C3	C5	H10	109.372
C4	S2	H8	96.739	C4	C6	C5	111.719
C4	C6	H11	109.372	C4	C6	H12	109.372
C5	C3	H15	110.478	C5	C3	H16	110.478
C5	C6	H11	109.700	C5	C6	H12	109.700
C6	C4	H13	110.478	C6	C4	H14	110.478
C6	C5	H9	109.700	C6	C5	H10	109.700
H9	C5	H10	106.855	H11	C6	H12	106.855
H13	C4	H14	108.804	H15	C3	H16	108.804

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.177
2	S	-0.177
3	C	-0.167
4	C	-0.167
5	C	-0.188
6	C	-0.188
7	H	0.088
8	H	0.088
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114

	x	y	z
x	12.585	2.615	0.000
y	2.615	16.318	0.000
z	0.000	0.000	9.404

<r²>	532.943
(<r²>)^1/2	23.086

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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