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	hartrees
Energy at 0K	-592.705574
Energy at 298.15K	-592.717471
Nuclear repulsion energy	302.040350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	2945	99.39
2	A	3237	2931	25.49
3	A	3232	2927	12.39
4	A	3217	2913	34.56
5	A	3203	2900	25.08
6	A	3197	2895	40.30
7	A	3186	2885	29.59
8	A	3181	2881	39.42
9	A	3179	2879	1.37
10	A	2859	2589	7.42
11	A	1646	1490	0.25
12	A	1621	1468	2.43
13	A	1620	1466	1.90
14	A	1607	1455	0.19
15	A	1489	1349	3.87
16	A	1473	1333	0.47
17	A	1460	1322	0.30
18	A	1444	1308	4.09
19	A	1412	1278	0.62
20	A	1390	1259	21.03
21	A	1372	1242	1.37
22	A	1340	1214	4.66
23	A	1308	1185	0.50
24	A	1271	1151	6.12
25	A	1200	1086	1.29
26	A	1124	1017	1.37
27	A	1066	965	0.11
28	A	1047	948	0.62
29	A	1020	924	1.28
30	A	995	901	1.88
31	A	951	861	6.74
32	A	943	854	0.66
33	A	884	801	2.78
34	A	866	785	3.73
35	A	798	722	2.05
36	A	667	604	0.32
37	A	490	444	0.07
38	A	392	355	1.54
39	A	267	242	3.06
40	A	220	199	19.35
41	A	176	159	0.58
42	A	41	37	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	1.228	-0.675
H2	-2.220	1.114	1.026
C3	-1.903	0.780	0.043
H4	-2.456	-1.134	-0.885
H5	-2.396	-1.187	0.854
C6	-1.910	-0.771	-0.022
H7	-0.145	-1.425	-1.112
H8	-0.215	-2.085	0.506
C9	-0.427	-1.203	-0.086
H10	-0.189	2.150	0.235
H11	-0.236	1.251	-1.269
C12	-0.443	1.191	-0.205
H13	0.305	0.079	1.477
C14	0.349	0.029	0.394
H15	2.519	1.052	0.478
S16	2.101	-0.075	-0.086

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7429	1.0841	2.3751	2.8645	2.2072	3.6276	4.2386	3.3000	2.7190	2.4181	2.1885	3.7783	3.3411	5.2308	4.8947
H2	1.7429		1.0858	2.9601	2.3144	2.1784	3.9142	3.8107	3.1331	2.4125	3.0367	2.1625	2.7653	2.8592	4.7707	4.6173
C3	1.0841	1.0858		2.1978	2.1842	1.5519	3.0470	3.3571	2.4747	2.2020	2.1728	1.5364	2.7243	2.3998	4.4515	4.0962
H4	2.3751	2.9601	2.1978		1.7402	1.0841	2.3398	2.8035	2.1809	4.1442	3.2811	3.1494	3.8301	3.2948	5.6023	4.7459
H5	2.8645	2.3144	2.1842	1.7402		1.0845	2.9980	2.3846	2.1820	4.0482	3.8884	3.2542	3.0476	3.0377	5.4147	4.7275
C6	2.2072	2.1784	1.5519	1.0841	1.0845		2.1752	2.2088	1.5456	3.3991	2.9063	2.4560	2.8057	2.4322	4.8154	4.0714
H7	3.6276	3.9142	3.0470	2.3398	2.9980	2.1752		1.7487	1.0866	3.8202	2.6826	2.7846	3.0276	2.1510	3.9700	2.8142
H8	4.2386	3.8107	3.3571	2.8035	2.3846	2.2088	1.7487		1.0837	4.2431	3.7792	3.3595	2.4275	2.1903	4.1612	3.1231
C9	3.3000	3.1331	2.4747	2.1809	2.1820	1.5456	1.0866	1.0837		3.3760	2.7309	2.3964	2.1499	1.5331	3.7529	2.7685
H10	2.7190	2.4125	2.2020	4.1442	4.0482	3.3991	3.8202	4.2431	3.3760		1.7526	1.0849	2.4649	2.1939	2.9323	3.2091
H11	2.4181	3.0367	2.1728	3.2811	3.8884	2.9063	2.6826	3.7792	2.7309	1.7526		1.0862	3.0348	2.1459	3.2684	2.9362
C12	2.1885	2.1625	1.5364	3.1494	3.2542	2.4560	2.7846	3.3595	2.3964	1.0849	1.0862		2.1504	1.5286	3.0429	2.8442
H13	3.7783	2.7653	2.7243	3.8301	3.0476	2.8057	3.0276	2.4275	2.1499	2.4649	3.0348	2.1504		1.0848	2.6173	2.3865
C14	3.3411	2.8592	2.3998	3.2948	3.0377	2.4322	2.1510	2.1903	1.5331	2.1939	2.1459	1.5286	1.0848		2.4007	1.8197
H15	5.2308	4.7707	4.4515	5.6023	5.4147	4.8154	3.9700	4.1612	3.7529	2.9323	3.2684	3.0429	2.6173	2.4007		1.3280
S16	4.8947	4.6173	4.0962	4.7459	4.7275	4.0714	2.8142	3.1231	2.7685	3.2091	2.9362	2.8442	2.3865	1.8197	1.3280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.878	H1	C3	C6	112.508
H1	C3	C12	112.103	H2	C3	C6	110.099
H2	C3	C12	109.925	C3	C6	H4	111.749
C3	C6	H5	110.630	C3	C6	C9	106.056
C3	C12	H10	113.156	C3	C12	H11	110.719
C3	C12	C14	103.063	H4	C6	H5	106.728
H4	C6	C9	110.842	H5	C6	C9	110.904
C6	C3	C12	105.358	C6	C9	H7	110.236
C6	C9	H8	113.125	C6	C9	C14	104.369
H7	C9	H8	107.367	H7	C9	C14	109.195
H8	C9	C14	112.522	C9	C14	C12	103.014
C9	C14	H13	109.219	C9	C14	S16	111.035
H10	C12	H11	107.653	H10	C12	C14	113.066
H11	C12	C14	109.135	C12	C14	H13	109.569
C12	C14	S16	116.028	H13	C14	S16	107.805
C14	S16	H15	98.186

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/6-31G(2df,p)

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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Number	Element	Mulliken
1	H	0.132
2	H	0.127
3	C	-0.255
4	H	0.133
5	H	0.131
6	C	-0.253
7	H	0.141
8	H	0.140
9	C	-0.260
10	H	0.126
11	H	0.140
12	C	-0.246
13	H	0.143
14	C	-0.104
15	H	0.156
16	S	-0.252

	x	y	z	Total
	-1.666	0.766	0.697	1.962
CHELPG
AIM
ESP

	x	y	z
x	11.803	0.171	-0.055
y	0.171	9.396	0.120
z	-0.055	0.120	8.357

<r²>	229.903
(<r²>)^1/2	15.163

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)