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	hartrees
Energy at 0K	-594.272232
Energy at 298.15K	-594.283583
Nuclear repulsion energy	299.394810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3012	61.31
2	A	3052	3002	17.28
3	A	3046	2995	5.66
4	A	3034	2984	19.18
5	A	3008	2958	41.70
6	A	2997	2948	30.52
7	A	2996	2946	19.57
8	A	2989	2940	16.44
9	A	2982	2933	4.04
10	A	2606	2563	25.25
11	A	1498	1473	0.48
12	A	1475	1451	5.63
13	A	1473	1448	2.19
14	A	1463	1439	0.56
15	A	1325	1303	3.99
16	A	1318	1296	1.19
17	A	1302	1281	0.31
18	A	1298	1277	1.81
19	A	1263	1242	0.34
20	A	1250	1230	16.58
21	A	1229	1208	1.80
22	A	1203	1183	8.26
23	A	1172	1153	0.57
24	A	1145	1126	5.25
25	A	1094	1076	0.29
26	A	1040	1023	1.20
27	A	970	954	0.72
28	A	960	945	0.37
29	A	947	931	2.51
30	A	918	903	1.18
31	A	882	867	1.48
32	A	846	832	3.96
33	A	803	789	7.94
34	A	798	785	0.57
35	A	729	717	2.52
36	A	609	599	0.74
37	A	449	442	0.56
38	A	357	352	1.50
39	A	240	236	4.47
40	A	197	194	18.91
41	A	159	157	0.83
42	A	40	39	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.581	1.211	-0.752
H2	-2.287	1.153	0.992
C3	-1.920	0.782	0.019
H4	-2.512	-1.189	-0.830
H5	-2.363	-1.177	0.933
C6	-1.917	-0.781	0.004
H7	-0.159	-1.378	-1.169
H8	-0.191	-2.123	0.448
C9	-0.429	-1.203	-0.111
H10	-0.195	2.169	0.273
H11	-0.209	1.277	-1.269
C12	-0.446	1.201	-0.192
H13	0.292	0.055	1.507
C14	0.344	0.025	0.403
H15	2.499	1.111	0.461
S16	2.120	-0.078	-0.083

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7702	1.1027	2.4020	2.9302	2.2312	3.5691	4.2739	3.2965	2.7677	2.4281	2.2068	3.8331	3.3612	5.2234	4.9196
H2	1.7702		1.1040	2.9763	2.3321	2.2032	3.9502	3.9272	3.1968	2.4333	3.0732	2.1891	2.8496	2.9229	4.8150	4.6998
C3	1.1027	1.1040		2.2263	2.2059	1.5628	3.0295	3.4077	2.4859	2.2278	2.1982	1.5467	2.7630	2.4183	4.4530	4.1315
H4	2.4020	2.9763	2.2263		1.7687	1.1026	2.3847	2.8094	2.2035	4.2264	3.4027	3.2226	3.8561	3.3396	5.6626	4.8215
H5	2.9302	2.3321	2.2059	1.7687		1.1034	3.0518	2.4183	2.1972	4.0407	3.9378	3.2543	2.9823	3.0090	5.3937	4.7259
C6	2.2312	2.2032	1.5628	1.1026	1.1034		2.1962	2.2314	1.5510	3.4264	2.9619	2.4756	2.7995	2.4339	4.8259	4.0988
H7	3.5691	3.9502	3.0295	2.3847	3.0518	2.1962		1.7806	1.1061	3.8295	2.6573	2.7723	3.0686	2.1661	3.9894	2.8396
H8	4.2739	3.9272	3.4077	2.8094	2.4183	2.2314	1.7806		1.1023	4.2959	3.8090	3.3944	2.4693	2.2141	4.2064	3.1313
C9	3.2965	3.1968	2.4859	2.2035	2.1972	1.5510	1.1061	1.1023		3.4024	2.7462	2.4053	2.1723	1.5397	3.7757	2.7866
H10	2.7677	2.4333	2.2278	4.2264	4.0407	3.4264	3.8295	4.2959	3.4024		1.7820	1.1036	2.4961	2.2152	2.9009	3.2461
H11	2.4281	3.0732	2.1982	3.4027	3.9378	2.9619	2.6573	3.8090	2.7462	1.7820		1.1052	3.0741	2.1609	3.2176	2.9436
C12	2.2068	2.1891	1.5467	3.2226	3.2543	2.4756	2.7723	3.3944	2.4053	1.1036	1.1052		2.1782	1.5368	3.0179	2.8689
H13	3.8331	2.8496	2.7630	3.8561	2.9823	2.7995	3.0686	2.4693	2.1723	2.4961	3.0741	2.1782		1.1057	2.6609	2.4263
C14	3.3612	2.9229	2.4183	3.3396	3.0090	2.4339	2.1661	2.2141	1.5397	2.2152	2.1609	1.5368	1.1057		2.4133	1.8435
H15	5.2234	4.8150	4.4530	5.6626	5.3937	4.8259	3.9894	4.2064	3.7757	2.9009	3.2176	3.0179	2.6609	2.4133		1.3610
S16	4.9196	4.6998	4.1315	4.8215	4.7259	4.0988	2.8396	3.1313	2.7866	3.2461	2.9436	2.8689	2.4263	1.8435	1.3610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.677	H1	C3	C6	112.520
H1	C3	C12	111.711	H2	C3	C6	110.226
H2	C3	C12	110.230	C3	C6	H4	112.134
C3	C6	H5	110.471	C3	C6	C9	105.947
C3	C12	H10	113.349	C3	C12	H11	110.879
C3	C12	C14	103.308	H4	C6	H5	106.599
H4	C6	C9	111.146	H5	C6	C9	110.609
C6	C3	C12	105.527	C6	C9	H7	110.370
C6	C9	H8	113.408	C6	C9	C14	103.904
H7	C9	H8	107.470	H7	C9	C14	108.807
H8	C9	C14	112.821	C9	C14	C12	102.856
C9	C14	H13	109.312	C9	C14	S16	110.591
H10	C12	H11	107.558	H10	C12	C14	113.038
H11	C12	C14	108.645	C12	C14	H13	109.964
C12	C14	S16	115.846	H13	C14	S16	108.094
C14	S16	H15	96.560

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: PBEPBEultrafine/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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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	0.158
2	H	0.155
3	C	-0.304
4	H	0.158
5	H	0.157
6	C	-0.302
7	H	0.168
8	H	0.165
9	C	-0.300
10	H	0.151
11	H	0.169
12	C	-0.284
13	H	0.181
14	C	-0.282
15	H	0.102
16	S	-0.092

	x	y	z	Total
	-1.625	0.820	0.677	1.942
CHELPG
AIM
ESP

	x	y	z
x	12.242	0.204	-0.054
y	0.204	9.586	0.219
z	-0.054	0.219	8.313

<r²>	232.668
(<r²>)^1/2	15.253

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)