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	hartrees
Energy at 0K	-954.836464
Energy at 298.15K	-954.847076
HF Energy	-954.836464
Nuclear repulsion energy	335.150154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	2944	0.00
2	A_g	3046	2913	0.00
3	A_g	2766	2645	0.00
4	A_g	1504	1438	0.00
5	A_g	1499	1433	0.00
6	A_g	1415	1354	0.00
7	A_g	1297	1240	0.00
8	A_g	1121	1072	0.00
9	A_g	1072	1025	0.00
10	A_g	871	833	0.00
11	A_g	778	744	0.00
12	A_g	340	325	0.00
13	A_g	208	199	0.00
14	A_u	3139	3002	44.99
15	A_u	3100	2965	15.68
16	A_u	1331	1274	1.98
17	A_u	1122	1073	7.81
18	A_u	909	870	4.66
19	A_u	761	728	5.87
20	A_u	172	165	35.55
21	A_u	93	89	14.94
22	A_u	49	47	8.01
23	B_g	3136	2999	0.00
24	B_g	3081	2947	0.00
25	B_g	1342	1283	0.00
26	B_g	1268	1213	0.00
27	B_g	1061	1015	0.00
28	B_g	797	762	0.00
29	B_g	169	161	0.00
30	B_g	130	124	0.00
31	B_u	3080	2946	63.94
32	B_u	3052	2919	20.93
33	B_u	2766	2645	13.17
34	B_u	1516	1450	6.90
35	B_u	1496	1431	3.68
36	B_u	1365	1306	51.06
37	B_u	1246	1192	29.31
38	B_u	1068	1021	0.42
39	B_u	904	865	4.62
40	B_u	740	708	4.68
41	B_u	397	379	4.92
42	B_u	100	95	3.81

Atom	x (Å)	y (Å)	z (Å)
S1	1.466	3.111	0.000
S2	-1.466	-3.111	0.000
C3	1.466	1.279	0.000
C4	-1.466	-1.279	0.000
C5	0.030	0.764	0.000
C6	-0.030	-0.764	0.000
H7	2.799	3.283	0.000
H8	-2.799	-3.283	0.000
H9	-0.494	1.152	0.880
H10	-0.494	1.152	-0.880
H11	0.494	-1.152	0.880
H12	0.494	-1.152	-0.880
H13	-1.992	-0.921	-0.887
H14	-1.992	-0.921	0.887
H15	1.992	0.921	-0.887
H16	1.992	0.921	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8791	1.8320	5.2800	2.7515	4.1546	1.3438	7.6861	2.9079	2.9079	4.4608	4.4608	5.3859	5.3859	2.4209	2.4209
S2	6.8791		5.2800	1.8320	4.1546	2.7515	7.6861	1.3438	4.4608	4.4608	2.9079	2.9079	2.4209	2.4209	5.3859	5.3859
C3	1.8320	5.2800		3.8919	1.5256	2.5330	2.4061	6.2454	2.1528	2.1528	2.7627	2.7627	4.1939	4.1939	1.0917	1.0917
C4	5.2800	1.8320	3.8919		2.5330	1.5256	6.2454	2.4061	2.7627	2.7627	2.1528	2.1528	1.0917	1.0917	4.1939	4.1939
C5	2.7515	4.1546	1.5256	2.5330		1.5298	3.7428	4.9379	1.0955	1.0955	2.1596	2.1596	2.7780	2.7780	2.1588	2.1588
C6	4.1546	2.7515	2.5330	1.5256	1.5298		4.9379	3.7428	2.1596	2.1596	1.0955	1.0955	2.1588	2.1588	2.7780	2.7780
H7	1.3438	7.6861	2.4061	6.2454	3.7428	4.9379		8.6280	4.0198	4.0198	5.0750	5.0750	6.4353	6.4353	2.6486	2.6486
H8	7.6861	1.3438	6.2454	2.4061	4.9379	3.7428	8.6280		5.0750	5.0750	4.0198	4.0198	2.6486	2.6486	6.4353	6.4353
H9	2.9079	4.4608	2.1528	2.7627	1.0955	2.1596	4.0198	5.0750		1.7598	2.5080	3.0639	3.1089	2.5579	3.0591	2.4972
H10	2.9079	4.4608	2.1528	2.7627	1.0955	2.1596	4.0198	5.0750	1.7598		3.0639	2.5080	2.5579	3.1089	2.4972	3.0591
H11	4.4608	2.9079	2.7627	2.1528	2.1596	1.0955	5.0750	4.0198	2.5080	3.0639		1.7598	3.0591	2.4972	3.1089	2.5579
H12	4.4608	2.9079	2.7627	2.1528	2.1596	1.0955	5.0750	4.0198	3.0639	2.5080	1.7598		2.4972	3.0591	2.5579	3.1089
H13	5.3859	2.4209	4.1939	1.0917	2.7780	2.1588	6.4353	2.6486	3.1089	2.5579	3.0591	2.4972		1.7743	4.3893	4.7344
H14	5.3859	2.4209	4.1939	1.0917	2.7780	2.1588	6.4353	2.6486	2.5579	3.1089	2.4972	3.0591	1.7743		4.7344	4.3893
H15	2.4209	5.3859	1.0917	4.1939	2.1588	2.7780	2.6486	6.4353	3.0591	2.4972	3.1089	2.5579	4.3893	4.7344		1.7743
H16	2.4209	5.3859	1.0917	4.1939	2.1588	2.7780	2.6486	6.4353	2.4972	3.0591	2.5579	3.1089	4.7344	4.3893	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.730	S1	C3	H15	109.157
S1	C3	H16	109.157	S2	C4	C6	109.730
S2	C4	H13	109.157	S2	C4	H14	109.157
C3	S1	H7	97.320	C3	C5	C6	111.996
C3	C5	H9	109.339	C3	C5	H10	109.339
C4	S2	H8	97.320	C4	C6	C5	111.996
C4	C6	H11	109.339	C4	C6	H12	109.339
C5	C3	H15	110.031	C5	C3	H16	110.031
C5	C6	H11	109.578	C5	C6	H12	109.578
C6	C4	H13	110.031	C6	C4	H14	110.031
C6	C5	H9	109.578	C6	C5	H10	109.578
H9	C5	H10	106.875	H11	C6	H12	106.875
H13	C4	H14	108.711	H15	C3	H16	108.711

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

using model chemistry: wB97X-D/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	-0.040
2	S	-0.040
3	C	-0.390
4	C	-0.390
5	C	-0.254
6	C	-0.254
7	H	0.074
8	H	0.074
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.163
14	H	0.163
15	H	0.163
16	H	0.163

	x	y	z
x	11.827	2.336	0.000
y	2.336	15.417	0.000
z	0.000	0.000	8.520

<r²>	533.467
(<r²>)^1/2	23.097

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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