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	hartrees
Energy at 0K	-954.665703
Energy at 298.15K	-954.676129
HF Energy	-954.665703
Nuclear repulsion energy	330.016491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2987	2962	0.00
2	A_g	2955	2931	0.00
3	A_g	2583	2562	0.00
4	A_g	1484	1472	0.00
5	A_g	1479	1467	0.00
6	A_g	1370	1359	0.00
7	A_g	1261	1251	0.00
8	A_g	1071	1062	0.00
9	A_g	1011	1002	0.00
10	A_g	824	818	0.00
11	A_g	711	705	0.00
12	A_g	322	320	0.00
13	A_g	197	195	0.00
14	A_u	3041	3017	61.92
15	A_u	3001	2977	14.95
16	A_u	1300	1289	1.26
17	A_u	1088	1080	3.50
18	A_u	881	874	2.53
19	A_u	737	732	4.37
20	A_u	196	194	36.56
21	A_u	102	102	7.70
22	A_u	52	52	5.23
23	B_g	3036	3012	0.00
24	B_g	2983	2959	0.00
25	B_g	1315	1304	0.00
26	B_g	1237	1227	0.00
27	B_g	1025	1017	0.00
28	B_g	771	765	0.00
29	B_g	193	192	0.00
30	B_g	132	131	0.00
31	B_u	2989	2965	74.56
32	B_u	2963	2939	16.19
33	B_u	2583	2562	65.15
34	B_u	1503	1491	1.56
35	B_u	1476	1464	3.13
36	B_u	1329	1318	45.86
37	B_u	1217	1207	49.76
38	B_u	1013	1004	2.60
39	B_u	852	845	2.74
40	B_u	682	676	7.04
41	B_u	371	368	6.68
42	B_u	98	97	3.70

Atom	x (Å)	y (Å)	z (Å)
S1	1.484	3.155	0.000
S2	-1.484	-3.155	0.000
C3	1.484	1.295	0.000
C4	-1.484	-1.295	0.000
C5	0.031	0.774	0.000
C6	-0.031	-0.774	0.000
H7	2.836	3.322	0.000
H8	-2.836	-3.322	0.000
H9	-0.498	1.167	0.886
H10	-0.498	1.167	-0.886
H11	0.498	-1.167	0.886
H12	0.498	-1.167	-0.886
H13	-2.017	-0.930	-0.892
H14	-2.017	-0.930	0.892
H15	2.017	0.930	-0.892
H16	2.017	0.930	0.892

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9731	1.8594	5.3495	2.7893	4.2109	1.3619	7.7852	2.9436	2.9436	4.5208	4.5208	5.4533	5.4533	2.4557	2.4557
S2	6.9731		5.3495	1.8594	4.2109	2.7893	7.7852	1.3619	4.5208	4.5208	2.9436	2.9436	2.4557	2.4557	5.4533	5.4533
C3	1.8594	5.3495		3.9402	1.5437	2.5650	2.4357	6.3231	2.1748	2.1748	2.7969	2.7969	4.2433	4.2433	1.1016	1.1016
C4	5.3495	1.8594	3.9402		2.5650	1.5437	6.3231	2.4357	2.7969	2.7969	2.1748	2.1748	1.1016	1.1016	4.2433	4.2433
C5	2.7893	4.2109	1.5437	2.5650		1.5490	3.7890	4.9995	1.1045	1.1045	2.1840	2.1840	2.8096	2.8096	2.1823	2.1823
C6	4.2109	2.7893	2.5650	1.5437	1.5490		4.9995	3.7890	2.1840	2.1840	1.1045	1.1045	2.1823	2.1823	2.8096	2.8096
H7	1.3619	7.7852	2.4357	6.3231	3.7890	4.9995		8.7352	4.0670	4.0670	5.1382	5.1382	6.5130	6.5130	2.6811	2.6811
H8	7.7852	1.3619	6.3231	2.4357	4.9995	3.7890	8.7352		5.1382	5.1382	4.0670	4.0670	2.6811	2.6811	6.5130	6.5130
H9	2.9436	4.5208	2.1748	2.7969	1.1045	2.1840	4.0670	5.1382		1.7725	2.5374	3.0951	3.1413	2.5893	3.0890	2.5255
H10	2.9436	4.5208	2.1748	2.7969	1.1045	2.1840	4.0670	5.1382	1.7725		3.0951	2.5374	2.5893	3.1413	2.5255	3.0890
H11	4.5208	2.9436	2.7969	2.1748	2.1840	1.1045	5.1382	4.0670	2.5374	3.0951		1.7725	3.0890	2.5255	3.1413	2.5893
H12	4.5208	2.9436	2.7969	2.1748	2.1840	1.1045	5.1382	4.0670	3.0951	2.5374	1.7725		2.5255	3.0890	2.5893	3.1413
H13	5.4533	2.4557	4.2433	1.1016	2.8096	2.1823	6.5130	2.6811	3.1413	2.5893	3.0890	2.5255		1.7847	4.4416	4.7867
H14	5.4533	2.4557	4.2433	1.1016	2.8096	2.1823	6.5130	2.6811	2.5893	3.1413	2.5255	3.0890	1.7847		4.7867	4.4416
H15	2.4557	5.4533	1.1016	4.2433	2.1823	2.8096	2.6811	6.5130	3.0890	2.5255	3.1413	2.5893	4.4416	4.7867		1.7847
H16	2.4557	5.4533	1.1016	4.2433	2.1823	2.8096	2.6811	6.5130	2.5255	3.0890	2.5893	3.1413	4.7867	4.4416	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.745	S1	C3	H15	109.385
S1	C3	H16	109.385	S2	C4	C6	109.745
S2	C4	H13	109.385	S2	C4	H14	109.385
C3	S1	H7	97.034	C3	C5	C6	112.071
C3	C5	H9	109.300	C3	C5	H10	109.300
C4	S2	H8	97.034	C4	C6	C5	112.071
C4	C6	H11	109.300	C4	C6	H12	109.300
C5	C3	H15	110.047	C5	C3	H16	110.047
C5	C6	H11	109.650	C5	C6	H12	109.650
C6	C4	H13	110.047	C6	C4	H14	110.047
C6	C5	H9	109.650	C6	C5	H10	109.650
H9	C5	H10	106.721	H11	C6	H12	106.721
H13	C4	H14	108.205	H15	C3	H16	108.205

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

using model chemistry: BLYP/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	-0.091
2	S	-0.091
3	C	-0.362
4	C	-0.362
5	C	-0.231
6	C	-0.231
7	H	0.086
8	H	0.086
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.160
14	H	0.160
15	H	0.160
16	H	0.160

	x	y	z
x	11.364	2.663	0.000
y	2.663	14.968	0.000
z	0.000	0.000	8.362

<r²>	549.397
(<r²>)^1/2	23.439

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

using model chemistry: BLYP/6-31G*

States and conformations

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