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	hartrees
Energy at 0K	-944.121674
Energy at 298.15K	-944.132126
Nuclear repulsion energy	330.429743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3332	2974	0.00
2	A_g	3302	2947	0.00
3	A_g	2956	2638	0.00
4	A_g	1685	1504	0.00
5	A_g	1667	1488	0.00
6	A_g	1539	1373	0.00
7	A_g	1412	1260	0.00
8	A_g	1197	1068	0.00
9	A_g	1133	1011	0.00
10	A_g	989	883	0.00
11	A_g	898	801	0.00
12	A_g	346	309	0.00
13	A_g	214	191	0.00
14	A_u	3452	3081	10.92
15	A_u	3408	3042	11.77
16	A_u	1422	1269	0.21
17	A_u	1209	1079	0.00
18	A_u	966	862	0.04
19	A_u	784	699	6.30
20	A_u	200	178	20.29
21	A_u	107	96	4.10
22	A_u	53	47	0.99
23	B_g	3437	3067	0.00
24	B_g	3408	3041	0.00
25	B_g	1434	1280	0.00
26	B_g	1368	1221	0.00
27	B_g	1133	1011	0.00
28	B_g	837	747	0.00
29	B_g	195	174	0.00
30	B_g	131	117	0.00
31	B_u	3341	2981	8.68
32	B_u	3302	2947	9.50
33	B_u	2956	2638	55.56
34	B_u	1695	1513	1.65
35	B_u	1675	1495	1.97
36	B_u	1486	1326	14.25
37	B_u	1348	1203	32.30
38	B_u	1144	1021	4.32
39	B_u	1028	918	5.61
40	B_u	851	759	0.76
41	B_u	408	364	2.53
42	B_u	104	93	1.26

Atom	x (Å)	y (Å)	z (Å)
S1	1.486	3.158	0.000
S2	-1.486	-3.158	0.000
C3	1.486	1.321	0.000
C4	-1.486	-1.321	0.000
C5	0.022	0.781	0.000
C6	-0.022	-0.781	0.000
H7	2.845	3.251	0.000
H8	-2.845	-3.251	0.000
H9	-0.510	1.161	0.889
H10	-0.510	1.161	-0.889
H11	0.510	-1.161	0.889
H12	0.510	-1.161	-0.889
H13	-2.014	-0.931	-0.890
H14	-2.014	-0.931	0.890
H15	2.014	0.931	-0.890
H16	2.014	0.931	0.890

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9808	1.8376	5.3753	2.7922	4.2177	1.3622	7.7357	2.9605	2.9605	4.5166	4.5166	5.4554	5.4554	2.4559	2.4559
S2	6.9808		5.3753	1.8376	4.2177	2.7922	7.7357	1.3622	4.5166	4.5166	2.9605	2.9605	2.4559	2.4559	5.4554	5.4554
C3	1.8376	5.3753		3.9761	1.5602	2.5865	2.3611	6.2977	2.1911	2.1911	2.8111	2.8111	4.2554	4.2554	1.1055	1.1055
C4	5.3753	1.8376	3.9761		2.5865	1.5602	6.2977	2.3611	2.8111	2.8111	2.1911	2.1911	1.1055	1.1055	4.2554	4.2554
C5	2.7922	4.2177	1.5602	2.5865		1.5617	3.7514	4.9475	1.1042	1.1042	2.1906	2.1906	2.8046	2.8046	2.1863	2.1863
C6	4.2177	2.7922	2.5865	1.5602	1.5617		4.9475	3.7514	2.1906	2.1906	1.1042	1.1042	2.1863	2.1863	2.8046	2.8046
H7	1.3622	7.7357	2.3611	6.2977	3.7514	4.9475		8.6408	4.0518	4.0518	5.0707	5.0707	6.4722	6.4722	2.6206	2.6206
H8	7.7357	1.3622	6.2977	2.3611	4.9475	3.7514	8.6408		5.0707	5.0707	4.0518	4.0518	2.6206	2.6206	6.4722	6.4722
H9	2.9605	4.5166	2.1911	2.8111	1.1042	2.1906	4.0518	5.0707		1.7788	2.5362	3.0979	3.1310	2.5762	3.0964	2.5340
H10	2.9605	4.5166	2.1911	2.8111	1.1042	2.1906	4.0518	5.0707	1.7788		3.0979	2.5362	2.5762	3.1310	2.5340	3.0964
H11	4.5166	2.9605	2.8111	2.1911	2.1906	1.1042	5.0707	4.0518	2.5362	3.0979		1.7788	3.0964	2.5340	3.1310	2.5762
H12	4.5166	2.9605	2.8111	2.1911	2.1906	1.1042	5.0707	4.0518	3.0979	2.5362	1.7788		2.5340	3.0964	2.5762	3.1310
H13	5.4554	2.4559	4.2554	1.1055	2.8046	2.1863	6.4722	2.6206	3.1310	2.5762	3.0964	2.5340		1.7800	4.4367	4.7804
H14	5.4554	2.4559	4.2554	1.1055	2.8046	2.1863	6.4722	2.6206	2.5762	3.1310	2.5340	3.0964	1.7800		4.7804	4.4367
H15	2.4559	5.4554	1.1055	4.2554	2.1863	2.8046	2.6206	6.4722	3.0964	2.5340	3.1310	2.5762	4.4367	4.7804		1.7800
H16	2.4559	5.4554	1.1055	4.2554	2.1863	2.8046	2.6206	6.4722	2.5340	3.0964	2.5762	3.1310	4.7804	4.4367	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	110.253	S1	C3	H15	110.639
S1	C3	H16	110.639	S2	C4	C6	110.253
S2	C4	H13	110.639	S2	C4	H14	110.639
C3	S1	H7	93.918	C3	C5	C6	111.887
C3	C5	H9	109.451	C3	C5	H10	109.451
C4	S2	H8	93.918	C4	C6	C5	111.887
C4	C6	H11	109.451	C4	C6	H12	109.451
C5	C3	H15	109.003	C5	C3	H16	109.003
C5	C6	H11	109.312	C5	C6	H12	109.312
C6	C4	H13	109.003	C6	C4	H14	109.003
C6	C5	H9	109.312	C6	C5	H10	109.312
H9	C5	H10	107.318	H11	C6	H12	107.318
H13	C4	H14	107.229	H15	C3	H16	107.229

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

using model chemistry: B3LYP/STO-3G

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	0.089
2	S	0.089
3	C	-0.213
4	C	-0.213
5	C	-0.131
6	C	-0.131
7	H	-0.027
8	H	-0.027
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.071
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070

	x	y	z
x	6.001	1.498	0.000
y	1.498	7.349	0.000
z	0.000	0.000	3.270

<r²>	544.819
(<r²>)^1/2	23.341

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

using model chemistry: B3LYP/STO-3G

States and conformations

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