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	hartrees
Energy at 0K	-952.331615
Energy at 298.15K	-952.342632
Nuclear repulsion energy	335.474466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	2908	0.00
2	A_g	3186	2876	0.00
3	A_g	2893	2611	0.00
4	A_g	1625	1467	0.00
5	A_g	1624	1466	0.00
6	A_g	1548	1398	0.00
7	A_g	1414	1276	0.00
8	A_g	1193	1076	0.00
9	A_g	1122	1013	0.00
10	A_g	940	848	0.00
11	A_g	827	746	0.00
12	A_g	359	324	0.00
13	A_g	222	201	0.00
14	A_u	3281	2962	61.46
15	A_u	3235	2920	23.08
16	A_u	1439	1298	1.27
17	A_u	1210	1093	2.52
18	A_u	972	877	1.35
19	A_u	794	716	2.65
20	A_u	202	182	37.00
21	A_u	107	97	14.45
22	A_u	59	53	7.73
23	B_g	3277	2958	0.00
24	B_g	3216	2903	0.00
25	B_g	1451	1310	0.00
26	B_g	1371	1238	0.00
27	B_g	1147	1036	0.00
28	B_g	841	759	0.00
29	B_g	197	178	0.00
30	B_g	143	129	0.00
31	B_u	3224	2910	78.48
32	B_u	3190	2879	26.50
33	B_u	2892	2611	35.52
34	B_u	1639	1479	3.45
35	B_u	1621	1463	5.00
36	B_u	1491	1346	53.56
37	B_u	1355	1223	38.18
38	B_u	1122	1013	2.17
39	B_u	978	883	6.86
40	B_u	785	708	8.96
41	B_u	422	381	6.27
42	B_u	109	98	4.20

Atom	x (Å)	y (Å)	z (Å)
S1	1.354	3.159	0.000
S2	-1.354	-3.159	0.000
C3	1.418	1.333	0.000
C4	-1.418	-1.333	0.000
C5	0.000	0.766	0.000
C6	0.000	-0.766	0.000
H7	2.661	3.388	0.000
H8	-2.661	-3.388	0.000
H9	-0.534	1.132	0.873
H10	-0.534	1.132	-0.873
H11	0.534	-1.132	0.873
H12	0.534	-1.132	-0.873
H13	-1.956	-0.999	-0.878
H14	-1.956	-0.999	0.878
H15	1.956	0.999	-0.878
H16	1.956	0.999	0.878

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8740	1.8273	5.2784	2.7499	4.1516	1.3271	7.6803	2.9041	2.9041	4.4552	4.4552	5.3864	5.3864	2.4086	2.4086
S2	6.8740		5.2784	1.8273	4.1516	2.7499	7.6803	1.3271	4.4552	4.4552	2.9041	2.9041	2.4086	2.4086	5.3864	5.3864
C3	1.8273	5.2784		3.8924	1.5273	2.5327	2.4019	6.2393	2.1475	2.1475	2.7605	2.7605	4.1942	4.1942	1.0829	1.0829
C4	5.2784	1.8273	3.8924		2.5327	1.5273	6.2393	2.4019	2.7605	2.7605	2.1475	2.1475	1.0829	1.0829	4.1942	4.1942
C5	2.7499	4.1516	1.5273	2.5327		1.5310	3.7362	4.9330	1.0869	1.0869	2.1558	2.1558	2.7766	2.7766	2.1567	2.1567
C6	4.1516	2.7499	2.5327	1.5273	1.5310		4.9330	3.7362	2.1558	2.1558	1.0869	1.0869	2.1567	2.1567	2.7766	2.7766
H7	1.3271	7.6803	2.4019	6.2393	3.7362	4.9330		8.6165	4.0073	4.0073	5.0716	5.0716	6.4290	6.4290	2.6418	2.6418
H8	7.6803	1.3271	6.2393	2.4019	4.9330	3.7362	8.6165		5.0716	5.0716	4.0073	4.0073	2.6418	2.6418	6.4290	6.4290
H9	2.9041	4.4552	2.1475	2.7605	1.0869	2.1558	4.0073	5.0716		1.7460	2.5031	3.0519	3.1033	2.5618	3.0468	2.4931
H10	2.9041	4.4552	2.1475	2.7605	1.0869	2.1558	4.0073	5.0716	1.7460		3.0519	2.5031	2.5618	3.1033	2.4931	3.0468
H11	4.4552	2.9041	2.7605	2.1475	2.1558	1.0869	5.0716	4.0073	2.5031	3.0519		1.7460	3.0468	2.4931	3.1033	2.5618
H12	4.4552	2.9041	2.7605	2.1475	2.1558	1.0869	5.0716	4.0073	3.0519	2.5031	1.7460		2.4931	3.0468	2.5618	3.1033
H13	5.3864	2.4086	4.1942	1.0829	2.7766	2.1567	6.4290	2.6418	3.1033	2.5618	3.0468	2.4931		1.7569	4.3921	4.7305
H14	5.3864	2.4086	4.1942	1.0829	2.7766	2.1567	6.4290	2.6418	2.5618	3.1033	2.4931	3.0468	1.7569		4.7305	4.3921
H15	2.4086	5.3864	1.0829	4.1942	2.1567	2.7766	2.6418	6.4290	3.0468	2.4931	3.1033	2.5618	4.3921	4.7305		1.7569
H16	2.4086	5.3864	1.0829	4.1942	2.1567	2.7766	2.6418	6.4290	2.4931	3.0468	2.5618	3.1033	4.7305	4.3921	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.798	S1	C3	H15	109.023
S1	C3	H16	109.023	S2	C4	C6	109.798
S2	C4	H13	109.023	S2	C4	H14	109.023
C3	S1	H7	97.931	C3	C5	C6	111.815
C3	C5	H9	109.305	C3	C5	H10	109.305
C4	S2	H8	97.931	C4	C6	C5	111.815
C4	C6	H11	109.305	C4	C6	H12	109.305
C5	C3	H15	110.267	C5	C3	H16	110.267
C5	C6	H11	109.707	C5	C6	H12	109.707
C6	C4	H13	110.267	C6	C4	H14	110.267
C6	C5	H9	109.707	C6	C5	H10	109.707
H9	C5	H10	106.875	H11	C6	H12	106.875
H13	C4	H14	108.428	H15	C3	H16	108.428

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

using model chemistry: HF/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	CHELPG
1	S	-0.014	-0.387
2	S	-0.014	-0.387
3	C	-0.368	-0.051
4	C	-0.368	-0.051
5	C	-0.231	0.019
6	C	-0.231	0.019
7	H	0.046	0.212
8	H	0.046	0.212
9	H	0.134	0.048
10	H	0.134	0.048
11	H	0.134	0.048
12	H	0.134	0.048
13	H	0.150	0.055
14	H	0.150	0.055
15	H	0.150	0.055
16	H	0.150	0.055

	x	y	z
x	10.420	2.090	0.000
y	2.090	13.809	0.000
z	0.000	0.000	8.171

<r²>	534.646
(<r²>)^1/2	23.122

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

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

States and conformations

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