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	hartrees
Energy at 0K	-951.842846
Energy at 298.15K	-951.853395
Nuclear repulsion energy	337.415375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2994	2938	0.00
2	A_g	2963	2908	0.00
3	A_g	2629	2580	0.00
4	A_g	1449	1422	0.00
5	A_g	1448	1421	0.00
6	A_g	1369	1343	0.00
7	A_g	1237	1214	0.00
8	A_g	1117	1096	0.00
9	A_g	1078	1058	0.00
10	A_g	838	823	0.00
11	A_g	782	767	0.00
12	A_g	332	326	0.00
13	A_g	201	197	0.00
14	A_u	3054	2997	29.99
15	A_u	3020	2963	8.07
16	A_u	1279	1255	1.81
17	A_u	1073	1053	5.84
18	A_u	872	856	3.58
19	A_u	739	725	6.98
20	A_u	200	196	45.30
21	A_u	102	100	10.51
22	A_u	54	53	7.07
23	B_g	3051	2994	0.00
24	B_g	3001	2945	0.00
25	B_g	1287	1263	0.00
26	B_g	1221	1198	0.00
27	B_g	1017	998	0.00
28	B_g	768	754	0.00
29	B_g	198	194	0.00
30	B_g	137	135	0.00
31	B_u	2996	2940	51.57
32	B_u	2973	2917	10.91
33	B_u	2629	2580	36.21
34	B_u	1467	1440	7.36
35	B_u	1444	1417	3.80
36	B_u	1311	1286	55.00
37	B_u	1189	1167	19.66
38	B_u	1073	1053	0.62
39	B_u	870	854	2.83
40	B_u	744	731	2.66
41	B_u	382	374	4.79
42	B_u	98	96	4.21

Atom	x (Å)	y (Å)	z (Å)
S1	1.474	3.054	0.000
S2	-1.474	-3.054	0.000
C3	1.474	1.236	0.000
C4	-1.474	-1.236	0.000
C5	0.043	0.755	0.000
C6	-0.043	-0.755	0.000
H7	2.825	3.219	0.000
H8	-2.825	-3.219	0.000
H9	-0.482	1.162	0.887
H10	-0.482	1.162	-0.887
H11	0.482	-1.162	0.887
H12	0.482	-1.162	-0.887
H13	-2.000	-0.858	-0.895
H14	-2.000	-0.858	0.895
H15	2.000	0.858	-0.895
H16	2.000	0.858	0.895

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.7824	1.8175	5.2059	2.7075	4.1006	1.3604	7.6047	2.8624	2.8624	4.4211	4.4211	5.3082	5.3082	2.4290	2.4290
S2	6.7824		5.2059	1.8175	4.1006	2.7075	7.6047	1.3604	4.4211	4.4211	2.8624	2.8624	2.4290	2.4290	5.3082	5.3082
C3	1.8175	5.2059		3.8483	1.5097	2.5042	2.3988	6.1913	2.1495	2.1495	2.7429	2.7429	4.1546	4.1546	1.1048	1.1048
C4	5.2059	1.8175	3.8483		2.5042	1.5097	6.1913	2.3988	2.7429	2.7429	2.1495	2.1495	1.1048	1.1048	4.1546	4.1546
C5	2.7075	4.1006	1.5097	2.5042		1.5134	3.7155	4.9012	1.1081	1.1081	2.1579	2.1579	2.7532	2.7532	2.1544	2.1544
C6	4.1006	2.7075	2.5042	1.5097	1.5134		4.9012	3.7155	2.1579	2.1579	1.1081	1.1081	2.1544	2.1544	2.7532	2.7532
H7	1.3604	7.6047	2.3988	6.1913	3.7155	4.9012		8.5652	3.9942	3.9942	5.0465	5.0465	6.3799	6.3799	2.6561	2.6561
H8	7.6047	1.3604	6.1913	2.3988	4.9012	3.7155	8.5652		5.0465	5.0465	3.9942	3.9942	2.6561	2.6561	6.3799	6.3799
H9	2.8624	4.4211	2.1495	2.7429	1.1081	2.1579	3.9942	5.0465		1.7734	2.5167	3.0787	3.0917	2.5269	3.0709	2.5014
H10	2.8624	4.4211	2.1495	2.7429	1.1081	2.1579	3.9942	5.0465	1.7734		3.0787	2.5167	2.5269	3.0917	2.5014	3.0709
H11	4.4211	2.8624	2.7429	2.1495	2.1579	1.1081	5.0465	3.9942	2.5167	3.0787		1.7734	3.0709	2.5014	3.0917	2.5269
H12	4.4211	2.8624	2.7429	2.1495	2.1579	1.1081	5.0465	3.9942	3.0787	2.5167	1.7734		2.5014	3.0709	2.5269	3.0917
H13	5.3082	2.4290	4.1546	1.1048	2.7532	2.1544	6.3799	2.6561	3.0917	2.5269	3.0709	2.5014		1.7895	4.3532	4.7067
H14	5.3082	2.4290	4.1546	1.1048	2.7532	2.1544	6.3799	2.6561	2.5269	3.0917	2.5014	3.0709	1.7895		4.7067	4.3532
H15	2.4290	5.3082	1.1048	4.1546	2.1544	2.7532	2.6561	6.3799	3.0709	2.5014	3.0917	2.5269	4.3532	4.7067		1.7895
H16	2.4290	5.3082	1.1048	4.1546	2.1544	2.7532	2.6561	6.3799	2.5014	3.0709	2.5269	3.0917	4.7067	4.3532	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.576	S1	C3	H15	110.036
S1	C3	H16	110.036	S2	C4	C6	108.576
S2	C4	H13	110.036	S2	C4	H14	110.036
C3	S1	H7	96.968	C3	C5	C6	111.856
C3	C5	H9	109.435	C3	C5	H10	109.435
C4	S2	H8	96.968	C4	C6	C5	111.856
C4	C6	H11	109.435	C4	C6	H12	109.435
C5	C3	H15	110.012	C5	C3	H16	110.012
C5	C6	H11	109.834	C5	C6	H12	109.834
C6	C4	H13	110.012	C6	C4	H14	110.012
C6	C5	H9	109.834	C6	C5	H10	109.834
H9	C5	H10	106.290	H11	C6	H12	106.290
H13	C4	H14	108.167	H15	C3	H16	108.167

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

using model chemistry: LSDA/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	-0.100
2	S	-0.100
3	C	-0.469
4	C	-0.469
5	C	-0.328
6	C	-0.328
7	H	0.119
8	H	0.119
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.204
14	H	0.204
15	H	0.204
16	H	0.204

	x	y	z
x	11.364	2.472	0.000
y	2.472	14.349	0.000
z	0.000	0.000	8.438

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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