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	hartrees
Energy at 0K	-954.890363
Energy at 298.15K	-954.901040
Nuclear repulsion energy	335.612158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3077	2943	0.00
2	A_g	3044	2912	0.00
3	A_g	2721	2603	0.00
4	A_g	1496	1431	0.00
5	A_g	1492	1427	0.00
6	A_g	1407	1346	0.00
7	A_g	1292	1236	0.00
8	A_g	1122	1074	0.00
9	A_g	1073	1027	0.00
10	A_g	864	827	0.00
11	A_g	778	744	0.00
12	A_g	335	320	0.00
13	A_g	205	197	0.00
14	A_u	3137	3002	41.07
15	A_u	3097	2963	13.32
16	A_u	1327	1270	1.78
17	A_u	1118	1069	8.09
18	A_u	900	861	4.74
19	A_u	753	720	6.55
20	A_u	194	185	42.53
21	A_u	101	97	8.95
22	A_u	54	52	5.89
23	B_g	3134	2998	0.00
24	B_g	3077	2944	0.00
25	B_g	1338	1280	0.00
26	B_g	1264	1209	0.00
27	B_g	1054	1009	0.00
28	B_g	789	755	0.00
29	B_g	192	183	0.00
30	B_g	132	126	0.00
31	B_u	3079	2945	63.81
32	B_u	3051	2919	16.11
33	B_u	2721	2603	10.65
34	B_u	1512	1447	6.83
35	B_u	1488	1424	3.32
36	B_u	1359	1300	52.34
37	B_u	1241	1187	29.49
38	B_u	1069	1023	0.41
39	B_u	897	858	3.83
40	B_u	741	709	4.66
41	B_u	390	373	4.67
42	B_u	99	95	3.75

Atom	x (Å)	y (Å)	z (Å)
S1	1.471	3.096	0.000
S2	-1.471	-3.096	0.000
C3	1.471	1.266	0.000
C4	-1.471	-1.266	0.000
C5	0.035	0.762	0.000
C6	-0.035	-0.762	0.000
H7	2.805	3.257	0.000
H8	-2.805	-3.257	0.000
H9	-0.487	1.156	0.878
H10	-0.487	1.156	-0.878
H11	0.487	-1.156	0.878
H12	0.487	-1.156	-0.878
H13	-1.996	-0.908	-0.887
H14	-1.996	-0.908	0.887
H15	1.996	0.908	-0.887
H16	1.996	0.908	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8543	1.8298	5.2604	2.7393	4.1414	1.3447	7.6580	2.8922	2.8922	4.4513	4.4513	5.3700	5.3700	2.4180	2.4180
S2	6.8543		5.2604	1.8298	4.1414	2.7393	7.6580	1.3447	4.4513	4.4513	2.8922	2.8922	2.4180	2.4180	5.3700	5.3700
C3	1.8298	5.2604		3.8806	1.5209	2.5261	2.3976	6.2244	2.1481	2.1481	2.7576	2.7576	4.1871	4.1871	1.0912	1.0912
C4	5.2604	1.8298	3.8806		2.5261	1.5209	6.2244	2.3976	2.7576	2.7576	2.1481	2.1481	1.0912	1.0912	4.1871	4.1871
C5	2.7393	4.1414	1.5209	2.5261		1.5263	3.7281	4.9222	1.0950	1.0950	2.1574	2.1574	2.7758	2.7758	2.1570	2.1570
C6	4.1414	2.7393	2.5261	1.5209	1.5263		4.9222	3.7281	2.1574	2.1574	1.0950	1.0950	2.1570	2.1570	2.7758	2.7758
H7	1.3447	7.6580	2.3976	6.2244	3.7281	4.9222		8.5980	4.0032	4.0032	5.0622	5.0622	6.4184	6.4184	2.6380	2.6380
H8	7.6580	1.3447	6.2244	2.3976	4.9222	3.7281	8.5980		5.0622	5.0622	4.0032	4.0032	2.6380	2.6380	6.4184	6.4184
H9	2.8922	4.4513	2.1481	2.7576	1.0950	2.1574	4.0032	5.0622		1.7569	2.5081	3.0623	3.1075	2.5573	3.0564	2.4950
H10	2.8922	4.4513	2.1481	2.7576	1.0950	2.1574	4.0032	5.0622	1.7569		3.0623	2.5081	2.5573	3.1075	2.4950	3.0564
H11	4.4513	2.8922	2.7576	2.1481	2.1574	1.0950	5.0622	4.0032	2.5081	3.0623		1.7569	3.0564	2.4950	3.1075	2.5573
H12	4.4513	2.8922	2.7576	2.1481	2.1574	1.0950	5.0622	4.0032	3.0623	2.5081	1.7569		2.4950	3.0564	2.5573	3.1075
H13	5.3700	2.4180	4.1871	1.0912	2.7758	2.1570	6.4184	2.6380	3.1075	2.5573	3.0564	2.4950		1.7740	4.3862	4.7314
H14	5.3700	2.4180	4.1871	1.0912	2.7758	2.1570	6.4184	2.6380	2.5573	3.1075	2.4950	3.0564	1.7740		4.7314	4.3862
H15	2.4180	5.3700	1.0912	4.1871	2.1570	2.7758	2.6380	6.4184	3.0564	2.4950	3.1075	2.5573	4.3862	4.7314		1.7740
H16	2.4180	5.3700	1.0912	4.1871	2.1570	2.7758	2.6380	6.4184	2.4950	3.0564	2.5573	3.1075	4.7314	4.3862	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.333	S1	C3	H15	109.116
S1	C3	H16	109.116	S2	C4	C6	109.333
S2	C4	H13	109.116	S2	C4	H14	109.116
C3	S1	H7	96.910	C3	C5	C6	111.988
C3	C5	H9	109.319	C3	C5	H10	109.319
C4	S2	H8	96.910	C4	C6	C5	111.988
C4	C6	H11	109.319	C4	C6	H12	109.319
C5	C3	H15	110.247	C5	C3	H16	110.247
C5	C6	H11	109.689	C5	C6	H12	109.689
C6	C4	H13	110.247	C6	C4	H14	110.247
C6	C5	H9	109.689	C6	C5	H10	109.689
H9	C5	H10	106.694	H11	C6	H12	106.694
H13	C4	H14	108.758	H15	C3	H16	108.758

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

using model chemistry: mPW1PW91/6-311G**

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	-0.049
2	S	-0.049
3	C	-0.406
4	C	-0.406
5	C	-0.268
6	C	-0.268
7	H	0.084
8	H	0.084
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.170
14	H	0.170
15	H	0.170
16	H	0.170

	x	y	z
x	11.861	2.456	0.000
y	2.456	15.530	0.000
z	0.000	0.000	8.478

<r²>	531.792
(<r²>)^1/2	23.061

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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