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	hartrees
Energy at 0K	-594.853911
Energy at 298.15K	-594.865447
HF Energy	-594.853911
Nuclear repulsion energy	300.821999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	2999	66.26
2	A	3087	2987	21.04
3	A	3083	2983	9.26
4	A	3070	2970	25.65
5	A	3054	2955	38.68
6	A	3046	2947	29.49
7	A	3037	2939	15.70
8	A	3033	2935	13.50
9	A	3029	2931	10.82
10	A	2669	2582	4.45
11	A	1522	1472	1.18
12	A	1501	1452	5.14
13	A	1498	1449	3.47
14	A	1491	1442	0.83
15	A	1357	1313	3.59
16	A	1348	1304	0.51
17	A	1336	1292	1.02
18	A	1324	1281	2.15
19	A	1304	1261	0.44
20	A	1278	1236	13.45
21	A	1270	1229	2.38
22	A	1225	1185	5.32
23	A	1205	1166	0.69
24	A	1171	1133	4.13
25	A	1103	1067	0.22
26	A	1043	1010	1.55
27	A	995	963	0.27
28	A	977	945	0.22
29	A	951	920	1.89
30	A	925	895	1.36
31	A	887	858	1.72
32	A	867	839	3.51
33	A	824	797	2.60
34	A	801	775	3.33
35	A	749	725	2.08
36	A	626	606	0.37
37	A	460	445	0.23
38	A	360	349	1.11
39	A	248	240	2.07
40	A	200	194	12.86
41	A	162	157	0.57
42	A	43	42	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.571	1.212	-0.729
H2	-2.269	1.130	0.993
C3	-1.913	0.778	0.023
H4	-2.469	-1.161	-0.870
H5	-2.390	-1.181	0.876
C6	-1.913	-0.776	-0.016
H7	-0.142	-1.415	-1.119
H8	-0.211	-2.093	0.502
C9	-0.428	-1.203	-0.086
H10	-0.203	2.153	0.276
H11	-0.217	1.278	-1.252
C12	-0.447	1.197	-0.188
H13	0.310	0.070	1.493
C14	0.344	0.029	0.403
H15	2.517	1.069	0.488
S16	2.112	-0.076	-0.092

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7503	1.0894	2.3794	2.8880	2.2128	3.5989	4.2445	3.2922	2.7395	2.4126	2.1921	3.8137	3.3441	5.2338	4.8983
H2	1.7503		1.0909	2.9592	2.3172	2.1857	3.9311	3.8557	3.1608	2.4143	3.0448	2.1717	2.8327	2.8963	4.8129	4.6711
C3	1.0894	1.0909		2.2059	2.1898	1.5550	3.0413	3.3729	2.4783	2.2091	2.1804	1.5395	2.7580	2.4092	4.4644	4.1163
H4	2.3794	2.9592	2.2059		1.7484	1.0894	2.3537	2.8025	2.1870	4.1748	3.3417	3.1801	3.8501	3.3092	5.6283	4.7714
H5	2.8880	2.3172	2.1898	1.7484		1.0899	3.0140	2.3919	2.1849	4.0323	3.9115	3.2499	3.0391	3.0270	5.4122	4.7353
C6	2.2128	2.1857	1.5550	1.0894	1.0899		2.1812	2.2138	1.5462	3.4042	2.9366	2.4639	2.8169	2.4327	4.8252	4.0857
H7	3.5989	3.9311	3.0413	2.3537	3.0140	2.1812		1.7580	1.0925	3.8309	2.6973	2.7893	3.0379	2.1529	3.9776	2.8155
H8	4.2445	3.8557	3.3729	2.8025	2.3919	2.2138	1.7580		1.0891	4.2521	3.8003	3.3700	2.4360	2.1955	4.1760	3.1332
C9	3.2922	3.1608	2.4783	2.1870	2.1849	1.5462	1.0925	1.0891		3.3822	2.7492	2.4017	2.1579	1.5333	3.7633	2.7786
H10	2.7395	2.4143	2.2091	4.1748	4.0323	3.4042	3.8309	4.2521	3.3822		1.7605	1.0901	2.4657	2.1971	2.9355	3.2337
H11	2.4126	3.0448	2.1804	3.3417	3.9115	2.9366	2.6973	3.8003	2.7492	1.7605		1.0918	3.0445	2.1481	3.2471	2.9322
C12	2.1921	2.1717	1.5395	3.1801	3.2499	2.4639	2.7893	3.3700	2.4017	1.0901	1.0918		2.1602	1.5297	3.0429	2.8592
H13	3.8137	2.8327	2.7580	3.8501	3.0391	2.8169	3.0379	2.4360	2.1579	2.4657	3.0445	2.1602		1.0911	2.6225	2.4040
C14	3.3441	2.8963	2.4092	3.3092	3.0270	2.4327	2.1529	2.1955	1.5333	2.1971	2.1481	1.5297	1.0911		2.4105	1.8384
H15	5.2338	4.8129	4.4644	5.6283	5.4122	4.8252	3.9776	4.1760	3.7633	2.9355	3.2471	3.0429	2.6225	2.4105		1.3456
S16	4.8983	4.6711	4.1163	4.7714	4.7353	4.0857	2.8155	3.1332	2.7786	3.2337	2.9322	2.8592	2.4040	1.8384	1.3456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.789	H1	C3	C6	112.404
H1	C3	C12	111.854	H2	C3	C6	110.158
H2	C3	C12	110.138	C3	C6	H4	111.857
C3	C6	H5	110.533	C3	C6	C9	106.093
C3	C12	H10	113.188	C3	C12	H11	110.767
C3	C12	C14	103.433	H4	C6	H5	106.692
H4	C6	C9	110.968	H5	C6	C9	110.763
C6	C3	C12	105.540	C6	C9	H7	110.315
C6	C9	H8	113.153	C6	C9	C14	104.360
H7	C9	H8	107.384	H7	C9	C14	108.995
H8	C9	C14	112.596	C9	C14	C12	103.273
C9	C14	H13	109.461	C9	C14	S16	110.666
H10	C12	H11	107.580	H10	C12	C14	112.920
H11	C12	C14	108.905	C12	C14	H13	109.894
C12	C14	S16	115.886	H13	C14	S16	107.538
C14	S16	H15	97.198

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/aug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)