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	hartrees
Energy at 0K	-592.728186
Energy at 298.15K	-592.740110
Nuclear repulsion energy	301.946599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	2948	137.82
2	A	3244	2934	38.99
3	A	3239	2929	18.58
4	A	3221	2913	47.97
5	A	3214	2907	11.78
6	A	3208	2902	55.07
7	A	3196	2891	37.78
8	A	3191	2886	40.44
9	A	3188	2883	8.03
10	A	2823	2553	16.77
11	A	1660	1502	0.50
12	A	1635	1479	3.63
13	A	1633	1477	3.48
14	A	1620	1465	0.35
15	A	1501	1357	7.43
16	A	1482	1341	0.29
17	A	1471	1330	0.45
18	A	1456	1317	3.60
19	A	1423	1287	0.67
20	A	1405	1271	24.46
21	A	1383	1251	1.35
22	A	1352	1223	4.89
23	A	1319	1192	0.79
24	A	1286	1163	7.13
25	A	1207	1092	1.51
26	A	1129	1021	1.61
27	A	1076	974	0.24
28	A	1056	955	0.85
29	A	1025	927	0.96
30	A	998	903	2.25
31	A	955	864	7.65
32	A	947	856	1.21
33	A	889	804	2.72
34	A	870	787	5.36
35	A	802	726	2.30
36	A	670	606	0.34
37	A	494	447	0.15
38	A	394	356	1.53
39	A	267	242	2.67
40	A	221	200	23.81
41	A	177	160	0.49
42	A	43	39	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	1.227	-0.676
H2	-2.223	1.114	1.023
C3	-1.904	0.779	0.042
H4	-2.452	-1.133	-0.890
H5	-2.402	-1.189	0.846
C6	-1.910	-0.771	-0.024
H7	-0.142	-1.433	-1.104
H8	-0.217	-2.081	0.516
C9	-0.428	-1.202	-0.082
H10	-0.193	2.150	0.237
H11	-0.236	1.254	-1.267
C12	-0.445	1.191	-0.203
H13	0.308	0.080	1.478
C14	0.347	0.030	0.396
H15	2.523	1.043	0.503
S16	2.103	-0.074	-0.090

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7403	1.0837	2.3737	2.8620	2.2061	3.6336	4.2370	3.3001	2.7170	2.4177	2.1873	3.7816	3.3398	5.2406	4.8961
H2	1.7403		1.0854	2.9597	2.3169	2.1786	3.9167	3.8067	3.1321	2.4114	3.0356	2.1620	2.7723	2.8599	4.7751	4.6227
C3	1.0837	1.0854		2.1963	2.1840	1.5509	3.0506	3.3539	2.4736	2.2007	2.1725	1.5355	2.7283	2.3987	4.4581	4.0987
H4	2.3737	2.9597	2.1963		1.7375	1.0836	2.3391	2.8052	2.1805	4.1409	3.2794	3.1463	3.8335	3.2925	5.6055	4.7445
H5	2.8620	2.3169	2.1840	1.7375		1.0841	2.9950	2.3834	2.1816	4.0498	3.8898	3.2554	3.0591	3.0414	5.4180	4.7347
C6	2.2061	2.1786	1.5509	1.0836	1.0841		2.1747	2.2080	1.5448	3.3976	2.9066	2.4547	2.8108	2.4316	4.8182	4.0736
H7	3.6336	3.9167	3.0506	2.3391	2.9950	2.1747		1.7458	1.0859	3.8250	2.6937	2.7900	3.0257	2.1508	3.9762	2.8133
H8	4.2370	3.8067	3.3539	2.8052	2.3834	2.2080	1.7458		1.0831	4.2397	3.7818	3.3574	2.4231	2.1880	4.1548	3.1265
C9	3.3001	3.1321	2.4736	2.1805	2.1816	1.5448	1.0859	1.0831		3.3752	2.7345	2.3962	2.1491	1.5319	3.7534	2.7710
H10	2.7170	2.4114	2.2007	4.1409	4.0498	3.3976	3.8250	4.2397	3.3752		1.7501	1.0847	2.4646	2.1934	2.9447	3.2130
H11	2.4177	3.0356	2.1725	3.2794	3.8898	2.9066	2.6937	3.7818	2.7345	1.7501		1.0855	3.0343	2.1455	3.2842	2.9362
C12	2.1873	2.1620	1.5355	3.1463	3.2554	2.4547	2.7900	3.3574	2.3962	1.0847	1.0855		2.1510	1.5278	3.0541	2.8469
H13	3.7816	2.7723	2.7283	3.8335	3.0591	2.8108	3.0257	2.4231	2.1491	2.4646	3.0343	2.1510		1.0840	2.6037	2.3877
C14	3.3398	2.8599	2.3987	3.2925	3.0414	2.4316	2.1508	2.1880	1.5319	2.1934	2.1455	1.5278	1.0840		2.4020	1.8244
H15	5.2406	4.7751	4.4581	5.6055	5.4180	4.8182	3.9762	4.1548	3.7534	2.9447	3.2842	3.0541	2.6037	2.4020		1.3322
S16	4.8961	4.6227	4.0987	4.7445	4.7347	4.0736	2.8133	3.1265	2.7710	3.2130	2.9362	2.8469	2.3877	1.8244	1.3322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.708	H1	C3	C6	112.515
H1	C3	C12	112.106	H2	C3	C6	110.208
H2	C3	C12	109.973	C3	C6	H4	111.724
C3	C6	H5	110.716	C3	C6	C9	106.074
C3	C12	H10	113.138	C3	C12	H11	110.800
C3	C12	C14	103.081	H4	C6	H5	106.556
H4	C6	C9	110.891	H5	C6	C9	110.954
C6	C3	C12	105.369	C6	C9	H7	110.295
C6	C9	H8	113.149	C6	C9	C14	104.427
H7	C9	H8	107.200	H7	C9	C14	109.301
H8	C9	C14	112.454	C9	C14	C12	103.095
C9	C14	H13	109.281	C9	C14	S16	111.000
H10	C12	H11	107.492	H10	C12	C14	113.098
H11	C12	C14	109.198	C12	C14	H13	109.717
C12	C14	S16	115.979	H13	C14	S16	107.621
C14	S16	H15	97.878

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.223	-0.030	-0.022
2	H	0.214	-0.043	-0.027
3	C	-0.433	0.136	0.137
4	H	0.221	-0.001	0.032
5	H	0.218	0.012	0.045
6	C	-0.410	-0.089	-0.170
7	H	0.228	0.026	0.074
8	H	0.233	-0.037	0.009
9	C	-0.429	0.136	0.059
10	H	0.216	-0.019	0.006
11	H	0.231	-0.032	0.012
12	C	-0.390	0.035	-0.017
13	H	0.243	0.006	0.077
14	C	-0.389	0.120	-0.010
15	H	0.131	0.209	0.222
16	S	-0.106	-0.429	-0.425

	x	y	z	Total
	-1.697	0.857	0.765	2.049
CHELPG
AIM
ESP	-1.697	0.826	0.830	2.062

	x	y	z
x	12.099	0.162	-0.123
y	0.162	9.500	0.290
z	-0.123	0.290	8.210

<r²>	230.598
(<r²>)^1/2	15.185

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)