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	hartrees
Energy at 0K	-48.813144
Energy at 298.15K	-48.823463
Nuclear repulsion energy	127.112164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	2977	0.00
2	A_g	3042	2946	0.00
3	A_g	2487	2408	0.00
4	A_g	1508	1460	0.00
5	A_g	1491	1444	0.00
6	A_g	1394	1350	0.00
7	A_g	1286	1245	0.00
8	A_g	1101	1067	0.00
9	A_g	1052	1019	0.00
10	A_g	819	793	0.00
11	A_g	708	686	0.00
12	A_g	324	314	0.00
13	A_g	196	190	0.00
14	A_u	3155	3056	130.48
15	A_u	3107	3009	33.22
16	A_u	1316	1274	1.36
17	A_u	1099	1065	4.95
18	A_u	896	868	7.35
19	A_u	755	731	13.93
20	A_u	161	156	51.90
21	A_u	84	82	17.10
22	A_u	48	47	9.30
23	B_g	3149	3049	0.00
24	B_g	3083	2986	0.00
25	B_g	1331	1289	0.00
26	B_g	1245	1206	0.00
27	B_g	1031	999	0.00
28	B_g	789	764	0.00
29	B_g	157	152	0.00
30	B_g	123	119	0.00
31	B_u	3076	2979	106.14
32	B_u	3048	2951	35.65
33	B_u	2487	2408	136.10
34	B_u	1521	1473	8.99
35	B_u	1489	1442	4.80
36	B_u	1352	1309	59.61
37	B_u	1253	1213	40.13
38	B_u	1052	1019	3.34
39	B_u	847	820	7.92
40	B_u	673	652	13.50
41	B_u	371	359	12.57
42	B_u	96	93	5.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.360	3.264	0.000
S2	-1.360	-3.264	0.000
C3	1.444	1.342	0.000
C4	-1.444	-1.342	0.000
C5	0.000	0.781	0.000
C6	0.000	-0.781	0.000
H7	2.733	3.487	0.000
H8	-2.733	-3.487	0.000
H9	-0.539	1.154	0.890
H10	-0.539	1.154	-0.890
H11	0.539	-1.154	0.890
H12	0.539	-1.154	-0.890
H13	-1.994	-1.024	-0.900
H14	-1.994	-1.024	0.900
H15	1.994	1.024	-0.900
H16	1.994	1.024	0.900

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0724	1.9242	5.3923	2.8317	4.2672	1.3901	7.8947	2.9750	2.9750	4.5811	4.5811	5.5182	5.5182	2.4955	2.4955
S2	7.0724		5.3923	1.9242	4.2672	2.8317	7.8947	1.3901	4.5811	4.5811	2.9750	2.9750	2.4955	2.4955	5.5182	5.5182
C3	1.9242	5.3923		3.9421	1.5492	2.5668	2.5024	6.3842	2.1814	2.1814	2.7999	2.7999	4.2692	4.2692	1.1012	1.1012
C4	5.3923	1.9242	3.9421		2.5668	1.5492	6.3842	2.5024	2.7999	2.7999	2.1814	2.1814	1.1012	1.1012	4.2692	4.2692
C5	2.8317	4.2672	1.5492	2.5668		1.5610	3.8459	5.0672	1.1052	1.1052	2.1965	2.1965	2.8359	2.8359	2.2011	2.2011
C6	4.2672	2.8317	2.5668	1.5492	1.5610		5.0672	3.8459	2.1965	2.1965	1.1052	1.1052	2.2011	2.2011	2.8359	2.8359
H7	1.3901	7.8947	2.5024	6.3842	3.8459	5.0672		8.8600	4.1153	4.1153	5.2098	5.2098	6.5954	6.5954	2.7238	2.7238
H8	7.8947	1.3901	6.3842	2.5024	5.0672	3.8459	8.8600		5.2098	5.2098	4.1153	4.1153	2.7238	2.7238	6.5954	6.5954
H9	2.9750	4.5811	2.1814	2.7999	1.1052	2.1965	4.1153	5.2098		1.7793	2.5474	3.1073	3.1724	2.6196	3.1038	2.5362
H10	2.9750	4.5811	2.1814	2.7999	1.1052	2.1965	4.1153	5.2098	1.7793		3.1073	2.5474	2.6196	3.1724	2.5362	3.1038
H11	4.5811	2.9750	2.7999	2.1814	2.1965	1.1052	5.2098	4.1153	2.5474	3.1073		1.7793	3.1038	2.5362	3.1724	2.6196
H12	4.5811	2.9750	2.7999	2.1814	2.1965	1.1052	5.2098	4.1153	3.1073	2.5474	1.7793		2.5362	3.1038	2.6196	3.1724
H13	5.5182	2.4955	4.2692	1.1012	2.8359	2.2011	6.5954	2.7238	3.1724	2.6196	3.1038	2.5362		1.7994	4.4832	4.8309
H14	5.5182	2.4955	4.2692	1.1012	2.8359	2.2011	6.5954	2.7238	2.6196	3.1724	2.5362	3.1038	1.7994		4.8309	4.4832
H15	2.4955	5.5182	1.1012	4.2692	2.2011	2.8359	2.7238	6.5954	3.1038	2.5362	3.1724	2.6196	4.4832	4.8309		1.7994
H16	2.4955	5.5182	1.1012	4.2692	2.2011	2.8359	2.7238	6.5954	2.5362	3.1038	2.6196	3.1724	4.8309	4.4832	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.750	S1	C3	H15	108.039
S1	C3	H16	108.039	S2	C4	C6	108.750
S2	C4	H13	108.039	S2	C4	H14	108.039
C3	S1	H7	96.733	C3	C5	C6	111.238
C3	C5	H9	109.392	C3	C5	H10	109.392
C4	S2	H8	96.733	C4	C6	C5	111.238
C4	C6	H11	109.392	C4	C6	H12	109.392
C5	C3	H15	111.167	C5	C3	H16	111.167
C5	C6	H11	109.756	C5	C6	H12	109.756
C6	C4	H13	111.167	C6	C4	H14	111.167
C6	C5	H9	109.756	C6	C5	H10	109.756
H9	C5	H10	107.217	H11	C6	H12	107.217
H13	C4	H14	109.571	H15	C3	H16	109.571

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

using model chemistry: B3LYP/CEP-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	-0.006
2	S	-0.006
3	C	-0.470
4	C	-0.470
5	C	-0.178
6	C	-0.178
7	H	0.039
8	H	0.039
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.176
14	H	0.176
15	H	0.176
16	H	0.176

	x	y	z
x	10.806	2.502	0.000
y	2.502	16.343	0.000
z	0.000	0.000	6.418

<r²>	292.557
(<r²>)^1/2	17.104

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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