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	hartrees
Energy at 0K	-954.227180
Energy at 298.15K	-954.237718
Nuclear repulsion energy	332.833424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2995	2954	0.00
2	A_g	2968	2928	0.00
3	A_g	2635	2599	0.00
4	A_g	1455	1435	0.00
5	A_g	1451	1431	0.00
6	A_g	1357	1338	0.00
7	A_g	1242	1225	0.00
8	A_g	1085	1070	0.00
9	A_g	1038	1024	0.00
10	A_g	829	818	0.00
11	A_g	745	735	0.00
12	A_g	325	321	0.00
13	A_g	199	196	0.00
14	A_u	3058	3016	44.48
15	A_u	3024	2982	9.86
16	A_u	1284	1267	1.35
17	A_u	1078	1064	3.84
18	A_u	871	859	2.50
19	A_u	732	722	5.56
20	A_u	211	208	44.10
21	A_u	107	105	6.00
22	A_u	53	52	4.94
23	B_g	3054	3012	0.00
24	B_g	3005	2964	0.00
25	B_g	1296	1279	0.00
26	B_g	1222	1205	0.00
27	B_g	1016	1002	0.00
28	B_g	763	753	0.00
29	B_g	209	206	0.00
30	B_g	135	133	0.00
31	B_u	2998	2957	63.99
32	B_u	2976	2935	11.89
33	B_u	2634	2598	33.13
34	B_u	1471	1451	3.41
35	B_u	1447	1427	3.07
36	B_u	1310	1292	47.49
37	B_u	1195	1179	31.28
38	B_u	1033	1019	1.32
39	B_u	859	848	2.84
40	B_u	711	702	4.95
41	B_u	376	370	5.78
42	B_u	97	96	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.481	3.121	0.000
S2	-1.481	-3.121	0.000
C3	1.481	1.274	0.000
C4	-1.481	-1.274	0.000
C5	0.035	0.768	0.000
C6	-0.035	-0.768	0.000
H7	2.829	3.279	0.000
H8	-2.829	-3.279	0.000
H9	-0.492	1.165	0.886
H10	-0.492	1.165	-0.886
H11	0.492	-1.165	0.886
H12	0.492	-1.165	-0.886
H13	-2.013	-0.910	-0.894
H14	-2.013	-0.910	0.894
H15	2.013	0.910	-0.894
H16	2.013	0.910	0.894

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9091	1.8476	5.2994	2.7620	4.1738	1.3578	7.7158	2.9161	2.9161	4.4874	4.4874	5.4090	5.4090	2.4439	2.4439
S2	6.9091		5.2994	1.8476	4.1738	2.7620	7.7158	1.3578	4.4874	4.4874	2.9161	2.9161	2.4439	2.4439	5.4090	5.4090
C3	1.8476	5.2994		3.9061	1.5315	2.5425	2.4165	6.2689	2.1657	2.1657	2.7768	2.7768	4.2160	4.2160	1.1025	1.1025
C4	5.2994	1.8476	3.9061		2.5425	1.5315	6.2689	2.4165	2.7768	2.7768	2.1657	2.1657	1.1025	1.1025	4.2160	4.2160
C5	2.7620	4.1738	1.5315	2.5425		1.5368	3.7567	4.9576	1.1056	1.1056	2.1751	2.1751	2.7946	2.7946	2.1754	2.1754
C6	4.1738	2.7620	2.5425	1.5315	1.5368		4.9576	3.7567	2.1751	2.1751	1.1056	1.1056	2.1754	2.1754	2.7946	2.7946
H7	1.3578	7.7158	2.4165	6.2689	3.7567	4.9576		8.6614	4.0355	4.0355	5.0987	5.0987	6.4649	6.4649	2.6602	2.6602
H8	7.7158	1.3578	6.2689	2.4165	4.9576	3.7567	8.6614		5.0987	5.0987	4.0355	4.0355	2.6602	2.6602	6.4649	6.4649
H9	2.9161	4.4874	2.1657	2.7768	1.1056	2.1751	4.0355	5.0987		1.7728	2.5302	3.0895	3.1291	2.5729	3.0844	2.5184
H10	2.9161	4.4874	2.1657	2.7768	1.1056	2.1751	4.0355	5.0987	1.7728		3.0895	2.5302	2.5729	3.1291	2.5184	3.0844
H11	4.4874	2.9161	2.7768	2.1657	2.1751	1.1056	5.0987	4.0355	2.5302	3.0895		1.7728	3.0844	2.5184	3.1291	2.5729
H12	4.4874	2.9161	2.7768	2.1657	2.1751	1.1056	5.0987	4.0355	3.0895	2.5302	1.7728		2.5184	3.0844	2.5729	3.1291
H13	5.4090	2.4439	4.2160	1.1025	2.7946	2.1754	6.4649	2.6602	3.1291	2.5729	3.0844	2.5184		1.7889	4.4184	4.7668
H14	5.4090	2.4439	4.2160	1.1025	2.7946	2.1754	6.4649	2.6602	2.5729	3.1291	2.5184	3.0844	1.7889		4.7668	4.4184
H15	2.4439	5.4090	1.1025	4.2160	2.1754	2.7946	2.6602	6.4649	3.0844	2.5184	3.1291	2.5729	4.4184	4.7668		1.7889
H16	2.4439	5.4090	1.1025	4.2160	2.1754	2.7946	2.6602	6.4649	2.5184	3.0844	2.5729	3.1291	4.7668	4.4184	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.289	S1	C3	H15	109.250
S1	C3	H16	109.250	S2	C4	C6	109.289
S2	C4	H13	109.250	S2	C4	H14	109.250
C3	S1	H7	96.660	C3	C5	C6	111.915
C3	C5	H9	109.362	C3	C5	H10	109.362
C4	S2	H8	96.660	C4	C6	C5	111.915
C4	C6	H11	109.362	C4	C6	H12	109.362
C5	C3	H15	110.293	C5	C3	H16	110.293
C5	C6	H11	109.727	C5	C6	H12	109.727
C6	C4	H13	110.293	C6	C4	H14	110.293
C6	C5	H9	109.727	C6	C5	H10	109.727
H9	C5	H10	106.602	H11	C6	H12	106.602
H13	C4	H14	108.443	H15	C3	H16	108.443

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

using model chemistry: PBEPBE/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	-0.058
2	S	-0.058
3	C	-0.373
4	C	-0.373
5	C	-0.222
6	C	-0.222
7	H	0.074
8	H	0.074
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.155
14	H	0.155
15	H	0.155
16	H	0.155

	x	y	z
x	11.450	2.617	0.000
y	2.617	14.839	0.000
z	0.000	0.000	8.482

<r²>	539.119
(<r²>)^1/2	23.219

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

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

States and conformations

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