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	hartrees
Energy at 0K	-954.211015
Energy at 298.15K	-954.221564
Nuclear repulsion energy	332.824123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2996	2953	0.00
2	A_g	2969	2926	0.00
3	A_g	2626	2588	0.00
4	A_g	1471	1450	0.00
5	A_g	1468	1447	0.00
6	A_g	1367	1347	0.00
7	A_g	1254	1236	0.00
8	A_g	1089	1074	0.00
9	A_g	1042	1027	0.00
10	A_g	833	821	0.00
11	A_g	748	737	0.00
12	A_g	326	321	0.00
13	A_g	199	196	0.00
14	A_u	3056	3012	48.98
15	A_u	3021	2978	9.45
16	A_u	1294	1276	1.47
17	A_u	1088	1072	4.31
18	A_u	879	866	2.80
19	A_u	736	725	5.60
20	A_u	214	211	44.81
21	A_u	106	105	6.26
22	A_u	53	53	5.15
23	B_g	3051	3007	0.00
24	B_g	3003	2960	0.00
25	B_g	1307	1288	0.00
26	B_g	1232	1214	0.00
27	B_g	1025	1011	0.00
28	B_g	769	758	0.00
29	B_g	212	209	0.00
30	B_g	136	134	0.00
31	B_u	2998	2956	67.50
32	B_u	2976	2934	12.03
33	B_u	2626	2588	51.71
34	B_u	1488	1467	3.61
35	B_u	1464	1443	3.68
36	B_u	1322	1303	50.18
37	B_u	1207	1189	32.56
38	B_u	1037	1023	1.45
39	B_u	863	851	2.86
40	B_u	714	704	4.95
41	B_u	376	371	5.71
42	B_u	97	96	3.96

Atom	x (Å)	y (Å)	z (Å)
S1	1.482	3.119	0.000
S2	-1.482	-3.119	0.000
C3	1.482	1.272	0.000
C4	-1.482	-1.272	0.000
C5	0.036	0.768	0.000
C6	-0.036	-0.768	0.000
H7	2.834	3.276	0.000
H8	-2.834	-3.276	0.000
H9	-0.491	1.166	0.888
H10	-0.491	1.166	-0.888
H11	0.491	-1.166	0.888
H12	0.491	-1.166	-0.888
H13	-2.014	-0.906	-0.895
H14	-2.014	-0.906	0.895
H15	2.014	0.906	-0.895
H16	2.014	0.906	0.895

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9064	1.8471	5.2979	2.7605	4.1726	1.3603	7.7149	2.9150	2.9150	4.4867	4.4867	5.4060	5.4060	2.4457	2.4457
S2	6.9064		5.2979	1.8471	4.1726	2.7605	7.7149	1.3603	4.4867	4.4867	2.9150	2.9150	2.4457	2.4457	5.4060	5.4060
C3	1.8471	5.2979		3.9063	1.5320	2.5425	2.4170	6.2696	2.1669	2.1669	2.7772	2.7772	4.2153	4.2153	1.1035	1.1035
C4	5.2979	1.8471	3.9063		2.5425	1.5320	6.2696	2.4170	2.7772	2.7772	2.1669	2.1669	1.1035	1.1035	4.2153	4.2153
C5	2.7605	4.1726	1.5320	2.5425		1.5372	3.7575	4.9582	1.1065	1.1065	2.1761	2.1761	2.7936	2.7936	2.1759	2.1759
C6	4.1726	2.7605	2.5425	1.5320	1.5372		4.9582	3.7575	2.1761	2.1761	1.1065	1.1065	2.1759	2.1759	2.7936	2.7936
H7	1.3603	7.7149	2.4170	6.2696	3.7575	4.9582		8.6627	4.0367	4.0367	5.0994	5.0994	6.4644	6.4644	2.6626	2.6626
H8	7.7149	1.3603	6.2696	2.4170	4.9582	3.7575	8.6627		5.0994	5.0994	4.0367	4.0367	2.6626	2.6626	6.4644	6.4644
H9	2.9150	4.4867	2.1669	2.7772	1.1065	2.1761	4.0367	5.0994		1.7752	2.5309	3.0914	3.1288	2.5713	3.0861	2.5192
H10	2.9150	4.4867	2.1669	2.7772	1.1065	2.1761	4.0367	5.0994	1.7752		3.0914	2.5309	2.5713	3.1288	2.5192	3.0861
H11	4.4867	2.9150	2.7772	2.1669	2.1761	1.1065	5.0994	4.0367	2.5309	3.0914		1.7752	3.0861	2.5192	3.1288	2.5713
H12	4.4867	2.9150	2.7772	2.1669	2.1761	1.1065	5.0994	4.0367	3.0914	2.5309	1.7752		2.5192	3.0861	2.5713	3.1288
H13	5.4060	2.4457	4.2153	1.1035	2.7936	2.1759	6.4644	2.6626	3.1288	2.5713	3.0861	2.5192		1.7901	4.4170	4.7659
H14	5.4060	2.4457	4.2153	1.1035	2.7936	2.1759	6.4644	2.6626	2.5713	3.1288	2.5192	3.0861	1.7901		4.7659	4.4170
H15	2.4457	5.4060	1.1035	4.2153	2.1759	2.7936	2.6626	6.4644	3.0861	2.5192	3.1288	2.5713	4.4170	4.7659		1.7901
H16	2.4457	5.4060	1.1035	4.2153	2.1759	2.7936	2.6626	6.4644	2.5192	3.0861	2.5713	3.1288	4.7659	4.4170	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.205	S1	C3	H15	109.366
S1	C3	H16	109.366	S2	C4	C6	109.205
S2	C4	H13	109.366	S2	C4	H14	109.366
C3	S1	H7	96.625	C3	C5	C6	111.866
C3	C5	H9	109.360	C3	C5	H10	109.360
C4	S2	H8	96.625	C4	C6	C5	111.866
C4	C6	H11	109.360	C4	C6	H12	109.360
C5	C3	H15	110.242	C5	C3	H16	110.242
C5	C6	H11	109.723	C5	C6	H12	109.723
C6	C4	H13	110.242	C6	C4	H14	110.242
C6	C5	H9	109.723	C6	C5	H10	109.723
H9	C5	H10	106.670	H11	C6	H12	106.670
H13	C4	H14	108.401	H15	C3	H16	108.401

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	-0.090
2	S	-0.090
3	C	-0.441
4	C	-0.441
5	C	-0.297
6	C	-0.297
7	H	0.105
8	H	0.105
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171
13	H	0.190
14	H	0.190
15	H	0.190
16	H	0.190

	x	y	z
x	11.334	2.574	0.000
y	2.574	14.674	0.000
z	0.000	0.000	8.387

<r²>	538.893
(<r²>)^1/2	23.214

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)