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	hartrees
Energy at 0K	-914.269861
Energy at 298.15K	-914.278359
HF Energy	-913.388827
Nuclear repulsion energy	269.283014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2950	37.33
2	A₁	3081	2931	0.14
3	A₁	2774	2640	0.09
4	A₁	1510	1437	3.86
5	A₁	1496	1424	0.00
6	A₁	1294	1231	24.56
7	A₁	1113	1059	1.36
8	A₁	868	825	0.51
9	A₁	810	771	0.26
10	A₁	303	288	0.20
11	A₁	127	121	0.21
12	A₂	3156	3003	0.00
13	A₂	1332	1267	0.00
14	A₂	1115	1060	0.00
15	A₂	841	800	0.00
16	A₂	198	188	0.00
17	A₂	85	81	0.00
18	B₁	3168	3014	16.86
19	B₁	3130	2978	0.31
20	B₁	1283	1220	2.76
21	B₁	1026	977	4.36
22	B₁	758	721	2.28
23	B₁	187	178	33.95
24	B₁	97	92	0.07
25	B₂	3095	2945	5.16
26	B₂	2775	2640	2.57
27	B₂	1494	1422	4.09
28	B₂	1372	1305	12.96
29	B₂	1233	1173	10.27
30	B₂	1085	1033	0.06
31	B₂	902	858	0.08
32	B₂	740	704	2.27
33	B₂	332	316	5.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
C2	0.000	1.215	-0.677
C3	0.000	-1.215	-0.677
H4	0.849	0.000	0.775
H5	-0.849	0.000	0.775
S6	0.000	2.638	0.349
S7	0.000	-2.638	0.349
H8	0.000	3.501	-0.306
H9	0.000	-3.501	-0.306
H10	0.847	1.208	-1.277
H11	-0.847	1.208	-1.277
H12	-0.847	-1.208	-1.277
H13	0.847	-1.208	-1.277

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4923	1.4923	1.0318	1.0318	2.6425	2.6425	3.5362	3.5362	2.0809	2.0809	2.0809	2.0809
C2	1.4923		2.4305	2.0751	2.0751	1.7534	3.9870	2.3160	4.7312	1.0388	1.0388	2.6370	2.6370
C3	1.4923	2.4305		2.0751	2.0751	3.9870	1.7534	4.7312	2.3160	2.6370	2.6370	1.0388	1.0388
H4	1.0318	2.0751	2.0751		1.6988	2.8038	2.8038	3.7616	3.7616	2.3820	2.9246	2.9246	2.3820
H5	1.0318	2.0751	2.0751	1.6988		2.8038	2.8038	3.7616	3.7616	2.9246	2.3820	2.3820	2.9246
S6	2.6425	1.7534	3.9870	2.8038	2.8038		5.2755	1.0836	6.1739	2.3248	2.3248	4.2609	4.2609
S7	2.6425	3.9870	1.7534	2.8038	2.8038	5.2755		6.1739	1.0836	4.2609	4.2609	2.3248	2.3248
H8	3.5362	2.3160	4.7312	3.7616	3.7616	1.0836	6.1739		7.0027	2.6305	2.6305	4.8831	4.8831
H9	3.5362	4.7312	2.3160	3.7616	3.7616	6.1739	1.0836	7.0027		4.8831	4.8831	2.6305	2.6305
H10	2.0809	1.0388	2.6370	2.3820	2.9246	2.3248	4.2609	2.6305	4.8831		1.6947	2.9519	2.4170
H11	2.0809	1.0388	2.6370	2.9246	2.3820	2.3248	4.2609	2.6305	4.8831	1.6947		2.4170	2.9519
H12	2.0809	2.6370	1.0388	2.9246	2.3820	4.2609	2.3248	4.8831	2.6305	2.9519	2.4170		1.6947
H13	2.0809	2.6370	1.0388	2.3820	2.9246	4.2609	2.3248	4.8831	2.6305	2.4170	2.9519	1.6947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.747	C1	C2	H10	109.292
C1	C2	H11	109.292	C1	C3	S7	108.747
C1	C3	H12	109.292	C1	C3	H13	109.292
C2	C1	C3	109.051	C2	C1	H4	109.237
C2	C1	H5	109.237	C2	S6	H8	107.068
C3	C1	H4	109.237	C3	C1	H5	109.237
C3	S7	H9	107.068	H4	C1	H5	110.814
S6	C2	H10	110.089	S6	C2	H11	110.089
S7	C3	H12	110.089	S7	C3	H13	110.089
H10	C2	H11	109.312	H12	C3	H13	109.312

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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