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	hartrees
Energy at 0K	-954.867300
Energy at 298.15K	-954.877861
Nuclear repulsion energy	332.599086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3047	2956	0.00
2	A_g	3018	2927	0.00
3	A_g	2667	2587	0.00
4	A_g	1468	1424	0.00
5	A_g	1466	1422	0.00
6	A_g	1390	1348	0.00
7	A_g	1258	1220	0.00
8	A_g	1106	1073	0.00
9	A_g	1058	1026	0.00
10	A_g	853	828	0.00
11	A_g	751	728	0.00
12	A_g	334	324	0.00
13	A_g	205	198	0.00
14	A_u	3106	3013	52.55
15	A_u	3066	2974	15.67
16	A_u	1308	1269	1.12
17	A_u	1091	1058	3.11
18	A_u	886	860	1.73
19	A_u	752	730	3.92
20	A_u	182	176	27.05
21	A_u	99	96	10.51
22	A_u	53	51	5.07
23	B_g	3102	3009	0.00
24	B_g	3048	2957	0.00
25	B_g	1322	1283	0.00
26	B_g	1245	1207	0.00
27	B_g	1027	996	0.00
28	B_g	782	758	0.00
29	B_g	177	171	0.00
30	B_g	133	129	0.00
31	B_u	3049	2958	64.80
32	B_u	3023	2933	19.90
33	B_u	2667	2587	20.23
34	B_u	1485	1441	2.78
35	B_u	1463	1419	1.44
36	B_u	1334	1294	30.94
37	B_u	1216	1180	35.46
38	B_u	1053	1022	0.21
39	B_u	883	856	2.31
40	B_u	716	694	5.65
41	B_u	386	374	4.98
42	B_u	100	97	2.92

Atom	x (Å)	y (Å)	z (Å)
S1	1.330	3.195	0.000
S2	-1.330	-3.195	0.000
C3	1.415	1.346	0.000
C4	-1.415	-1.346	0.000
C5	0.000	0.767	0.000
C6	0.000	-0.767	0.000
H7	2.670	3.414	0.000
H8	-2.670	-3.414	0.000
H9	-0.547	1.139	0.885
H10	-0.547	1.139	-0.885
H11	0.547	-1.139	0.885
H12	0.547	-1.139	-0.885
H13	-1.967	-1.015	-0.893
H14	-1.967	-1.015	0.893
H15	1.967	1.015	-0.893
H16	1.967	1.015	0.893

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9217	1.8517	5.3058	2.7681	4.1798	1.3579	7.7254	2.9206	2.9206	4.4928	4.4928	5.4213	5.4213	2.4414	2.4414
S2	6.9217		5.3058	1.8517	4.1798	2.7681	7.7254	1.3579	4.4928	4.4928	2.9206	2.9206	2.4414	2.4414	5.4213	5.4213
C3	1.8517	5.3058		3.9050	1.5284	2.5429	2.4196	6.2722	2.1617	2.1617	2.7770	2.7770	4.2199	4.2199	1.1012	1.1012
C4	5.3058	1.8517	3.9050		2.5429	1.5284	6.2722	2.4196	2.7770	2.7770	2.1617	2.1617	1.1012	1.1012	4.2199	4.2199
C5	2.7681	4.1798	1.5284	2.5429		1.5347	3.7595	4.9612	1.1047	1.1047	2.1720	2.1720	2.8007	2.8007	2.1748	2.1748
C6	4.1798	2.7681	2.5429	1.5284	1.5347		4.9612	3.7595	2.1720	2.1720	1.1047	1.1047	2.1748	2.1748	2.8007	2.8007
H7	1.3579	7.7254	2.4196	6.2722	3.7595	4.9612		8.6683	4.0377	4.0377	5.1016	5.1016	6.4742	6.4742	2.6551	2.6551
H8	7.7254	1.3579	6.2722	2.4196	4.9612	3.7595	8.6683		5.1016	5.1016	4.0377	4.0377	2.6551	2.6551	6.4742	6.4742
H9	2.9206	4.4928	2.1617	2.7770	1.1047	2.1720	4.0377	5.1016		1.7700	2.5273	3.0855	3.1336	2.5803	3.0818	2.5172
H10	2.9206	4.4928	2.1617	2.7770	1.1047	2.1720	4.0377	5.1016	1.7700		3.0855	2.5273	2.5803	3.1336	2.5172	3.0818
H11	4.4928	2.9206	2.7770	2.1617	2.1720	1.1047	5.1016	4.0377	2.5273	3.0855		1.7700	3.0818	2.5172	3.1336	2.5803
H12	4.4928	2.9206	2.7770	2.1617	2.1720	1.1047	5.1016	4.0377	3.0855	2.5273	1.7700		2.5172	3.0818	2.5803	3.1336
H13	5.4213	2.4414	4.2199	1.1012	2.8007	2.1748	6.4742	2.6551	3.1336	2.5803	3.0818	2.5172		1.7861	4.4273	4.7740
H14	5.4213	2.4414	4.2199	1.1012	2.8007	2.1748	6.4742	2.6551	2.5803	3.1336	2.5172	3.0818	1.7861		4.7740	4.4273
H15	2.4414	5.4213	1.1012	4.2199	2.1748	2.8007	2.6551	6.4742	3.0818	2.5172	3.1336	2.5803	4.4273	4.7740		1.7861
H16	2.4414	5.4213	1.1012	4.2199	2.1748	2.8007	2.6551	6.4742	2.5172	3.0818	2.5803	3.1336	4.7740	4.4273	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.589	S1	C3	H15	108.871
S1	C3	H16	108.871	S2	C4	C6	109.589
S2	C4	H13	108.871	S2	C4	H14	108.871
C3	S1	H7	96.643	C3	C5	C6	112.230
C3	C5	H9	109.308	C3	C5	H10	109.308
C4	S2	H8	96.643	C4	C6	C5	112.230
C4	C6	H11	109.308	C4	C6	H12	109.308
C5	C3	H15	110.539	C5	C3	H16	110.539
C5	C6	H11	109.677	C5	C6	H12	109.677
C6	C4	H13	110.539	C6	C4	H14	110.539
C6	C5	H9	109.677	C6	C5	H10	109.677
H9	C5	H10	106.474	H11	C6	H12	106.474
H13	C4	H14	108.389	H15	C3	H16	108.389

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.098
2	S	-0.098
3	C	-0.104
4	C	-0.104
5	C	-0.010
6	C	-0.010
7	H	0.067
8	H	0.067
9	H	0.024
10	H	0.024
11	H	0.024
12	H	0.024
13	H	0.049
14	H	0.049
15	H	0.049
16	H	0.049

	x	y	z
x	11.593	2.474	0.000
y	2.474	15.252	0.000
z	0.000	0.000	8.089

<r²>	540.484
(<r²>)^1/2	23.248

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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