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	hartrees
Energy at 0K	-913.545513
Energy at 298.15K	-913.553766
HF Energy	-913.156182
Nuclear repulsion energy	260.132617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2962	70.95
2	A₁	3047	2941	1.61
3	A₁	2505	2418	26.93
4	A₁	1534	1481	2.68
5	A₁	1519	1467	1.58
6	A₁	1376	1328	30.76
7	A₁	1086	1048	4.16
8	A₁	821	792	1.94
9	A₁	759	733	0.27
10	A₁	289	279	0.30
11	A₁	125	120	0.05
12	A₂	3138	3029	0.00
13	A₂	1351	1304	0.00
14	A₂	1138	1099	0.00
15	A₂	874	844	0.00
16	A₂	155	150	0.00
17	A₂	79	76	0.00
18	B₁	3148	3039	62.06
19	B₁	3106	2998	3.08
20	B₁	1322	1276	1.97
21	B₁	1058	1021	2.92
22	B₁	806	778	7.14
23	B₁	137	132	56.26
24	B₁	96	93	0.32
25	B₂	3063	2957	2.71
26	B₂	2505	2418	43.45
27	B₂	1509	1457	1.05
28	B₂	1427	1377	17.24
29	B₂	1303	1258	8.40
30	B₂	1077	1040	0.09
31	B₂	867	837	0.65
32	B₂	656	633	2.71
33	B₂	327	315	10.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
C2	0.000	1.278	-0.739
C3	0.000	-1.278	-0.739
H4	0.894	0.000	0.798
H5	-0.894	0.000	0.798
S6	0.000	2.808	0.408
S7	0.000	-2.808	0.408
H8	0.000	3.755	-0.587
H9	0.000	-3.755	-0.587
H10	0.903	1.312	-1.372
H11	-0.903	1.312	-1.372
H12	-0.903	-1.312	-1.372
H13	0.903	-1.312	-1.372

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5543	1.5543	1.1064	1.1064	2.8205	2.8205	3.8257	3.8257	2.2006	2.2006	2.2006	2.2006
C2	1.5543		2.5551	2.1894	2.1894	1.9129	4.2439	2.4819	5.0346	1.1031	1.1031	2.8146	2.8146
C3	1.5543	2.5551		2.1894	2.1894	4.2439	1.9129	5.0346	2.4819	2.8146	2.8146	1.1031	1.1031
H4	1.1064	2.1894	2.1894		1.7885	2.9729	2.9729	4.1007	4.1007	2.5360	3.1080	3.1080	2.5360
H5	1.1064	2.1894	2.1894	1.7885		2.9729	2.9729	4.1007	4.1007	3.1080	2.5360	2.5360	3.1080
S6	2.8205	1.9129	4.2439	2.9729	2.9729		5.6166	1.3733	6.6381	2.4947	2.4947	4.5785	4.5785
S7	2.8205	4.2439	1.9129	2.9729	2.9729	5.6166		6.6381	1.3733	4.5785	4.5785	2.4947	2.4947
H8	3.8257	2.4819	5.0346	4.1007	4.1007	1.3733	6.6381		7.5095	2.7200	2.7200	5.2061	5.2061
H9	3.8257	5.0346	2.4819	4.1007	4.1007	6.6381	1.3733	7.5095		5.2061	5.2061	2.7200	2.7200
H10	2.2006	1.1031	2.8146	2.5360	3.1080	2.4947	4.5785	2.7200	5.2061		1.8051	3.1850	2.6241
H11	2.2006	1.1031	2.8146	3.1080	2.5360	2.4947	4.5785	2.7200	5.2061	1.8051		2.6241	3.1850
H12	2.2006	2.8146	1.1031	3.1080	2.5360	4.5785	2.4947	5.2061	2.7200	3.1850	2.6241		1.8051
H13	2.2006	2.8146	1.1031	2.5360	3.1080	4.5785	2.4947	5.2061	2.7200	2.6241	3.1850	1.8051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.430	C1	C2	H10	110.654
C1	C2	H11	110.654	C1	C3	S7	108.430
C1	C3	H12	110.654	C1	C3	H13	110.654
C2	C1	C3	110.557	C2	C1	H4	109.598
C2	C1	H5	109.598	C2	S6	H8	96.715
C3	C1	H4	109.598	C3	C1	H5	109.598
C3	S7	H9	96.715	H4	C1	H5	107.847
S6	C2	H10	108.620	S6	C2	H11	108.620
S7	C3	H12	108.620	S7	C3	H13	108.620
H10	C2	H11	109.801	H12	C3	H13	109.801

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)

using model chemistry: MP2/SDD

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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All results from a given calculation for C3H8S2 (1,3-Propanedithiol)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)