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	hartrees
Energy at 0K	-913.850916
Energy at 298.15K	-913.859597
HF Energy	-913.275773
Nuclear repulsion energy	268.286488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	2949	48.82
2	A₁	3173	2931	1.94
3	A₁	2843	2626	11.83
4	A₁	1604	1481	2.79
5	A₁	1592	1471	0.06
6	A₁	1408	1300	39.11
7	A₁	1168	1078	4.58
8	A₁	921	851	1.81
9	A₁	848	783	2.20
10	A₁	316	292	0.31
11	A₁	136	126	0.24
12	A₂	3241	2993	0.00
13	A₂	1408	1300	0.00
14	A₂	1192	1101	0.00
15	A₂	891	823	0.00
16	A₂	196	181	0.00
17	A₂	96	89	0.00
18	B₁	3253	3005	33.17
19	B₁	3215	2970	0.71
20	B₁	1363	1259	2.53
21	B₁	1102	1018	4.03
22	B₁	793	733	3.21
23	B₁	181	168	47.61
24	B₁	106	98	0.00
25	B₂	3186	2943	4.76
26	B₂	2842	2626	32.32
27	B₂	1588	1467	5.35
28	B₂	1492	1378	18.64
29	B₂	1329	1228	12.87
30	B₂	1129	1042	0.21
31	B₂	966	892	0.59
32	B₂	766	708	2.37
33	B₂	353	326	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.169
C2	0.000	1.256	-0.693
C3	0.000	-1.256	-0.693
H4	0.877	0.000	0.816
H5	-0.877	0.000	0.816
S6	0.000	2.727	0.381
S7	0.000	-2.727	0.381
H8	0.000	3.640	-0.593
H9	0.000	-3.640	-0.593
H10	0.882	1.272	-1.329
H11	-0.882	1.272	-1.329
H12	-0.882	-1.272	-1.329
H13	0.882	-1.272	-1.329

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5236	1.5236	1.0901	1.0901	2.7349	2.7349	3.7192	3.7192	2.1543	2.1543	2.1543	2.1543
C2	1.5236		2.5120	2.1508	2.1508	1.8210	4.1249	2.3863	4.8972	1.0878	1.0878	2.7519	2.7519
C3	1.5236	2.5120		2.1508	2.1508	4.1249	1.8210	4.8972	2.3863	2.7519	2.7519	1.0878	1.0878
H4	1.0901	2.1508	2.1508		1.7545	2.8973	2.8973	4.0010	4.0010	2.4942	3.0524	3.0524	2.4942
H5	1.0901	2.1508	2.1508	1.7545		2.8973	2.8973	4.0010	4.0010	3.0524	2.4942	2.4942	3.0524
S6	2.7349	1.8210	4.1249	2.8973	2.8973		5.4535	1.3353	6.4410	2.4123	2.4123	4.4374	4.4374
S7	2.7349	4.1249	1.8210	2.8973	2.8973	5.4535		6.4410	1.3353	4.4374	4.4374	2.4123	2.4123
H8	3.7192	2.3863	4.8972	4.0010	4.0010	1.3353	6.4410		7.2804	2.6324	2.6324	5.0446	5.0446
H9	3.7192	4.8972	2.3863	4.0010	4.0010	6.4410	1.3353	7.2804		5.0446	5.0446	2.6324	2.6324
H10	2.1543	1.0878	2.7519	2.4942	3.0524	2.4123	4.4374	2.6324	5.0446		1.7647	3.0958	2.5435
H11	2.1543	1.0878	2.7519	3.0524	2.4942	2.4123	4.4374	2.6324	5.0446	1.7647		2.5435	3.0958
H12	2.1543	2.7519	1.0878	3.0524	2.4942	4.4374	2.4123	5.0446	2.6324	3.0958	2.5435		1.7647
H13	2.1543	2.7519	1.0878	2.4942	3.0524	4.4374	2.4123	5.0446	2.6324	2.5435	3.0958	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.393	C1	C2	H10	110.053
C1	C2	H11	110.053	C1	C3	S7	109.393
C1	C3	H12	110.053	C1	C3	H13	110.053
C2	C1	C3	111.053	C2	C1	H4	109.636
C2	C1	H5	109.636	C2	S6	H8	97.030
C3	C1	H4	109.636	C3	C1	H5	109.636
C3	S7	H9	97.030	H4	C1	H5	107.163
S6	C2	H10	109.455	S6	C2	H11	109.455
S7	C3	H12	109.455	S7	C3	H13	109.455
H10	C2	H11	108.413	H12	C3	H13	108.413

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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