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	hartrees
Energy at 0K	-594.865709
Energy at 298.15K	-594.877162
HF Energy	-594.865709
Nuclear repulsion energy	301.180621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3003	74.54
2	A	3089	2991	23.41
3	A	3083	2986	10.16
4	A	3071	2973	26.23
5	A	3051	2955	39.80
6	A	3044	2948	33.77
7	A	3035	2939	18.67
8	A	3032	2936	15.70
9	A	3028	2932	11.72
10	A	2674	2589	6.67
11	A	1526	1477	0.73
12	A	1504	1457	4.18
13	A	1502	1454	2.09
14	A	1495	1447	0.72
15	A	1351	1308	1.91
16	A	1345	1302	0.71
17	A	1332	1289	0.87
18	A	1320	1278	2.08
19	A	1298	1257	0.32
20	A	1270	1230	13.45
21	A	1266	1226	2.78
22	A	1220	1181	6.26
23	A	1200	1162	0.54
24	A	1161	1124	4.77
25	A	1103	1068	0.31
26	A	1043	1010	1.26
27	A	984	953	0.30
28	A	969	939	0.11
29	A	948	918	2.78
30	A	925	896	0.86
31	A	888	860	1.33
32	A	860	833	4.21
33	A	820	794	2.91
34	A	795	770	2.88
35	A	742	719	1.77
36	A	613	593	0.39
37	A	447	433	0.17
38	A	353	342	1.30
39	A	238	230	2.60
40	A	193	187	14.59
41	A	157	152	0.55
42	A	39	38	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.579	1.212	-0.713
H2	-2.251	1.127	1.008
C3	-1.910	0.778	0.031
H4	-2.471	-1.160	-0.864
H5	-2.376	-1.186	0.886
C6	-1.908	-0.777	-0.011
H7	-0.142	-1.401	-1.134
H8	-0.198	-2.096	0.485
C9	-0.423	-1.201	-0.096
H10	-0.196	2.156	0.253
H11	-0.223	1.260	-1.268
C12	-0.446	1.195	-0.199
H13	0.299	0.072	1.492
C14	0.346	0.030	0.402
H15	2.499	1.080	0.478
S16	2.106	-0.076	-0.086

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7547	1.0909	2.3794	2.8896	2.2137	3.5977	4.2484	3.2943	2.7387	2.4209	2.1941	3.8014	3.3455	5.2178	4.8986
H2	1.7547		1.0923	2.9637	2.3193	2.1871	3.9277	3.8573	3.1591	2.4191	3.0515	2.1731	2.8023	2.8835	4.7803	4.6504
C3	1.0909	1.0923		2.2067	2.1914	1.5554	3.0381	3.3759	2.4785	2.2107	2.1834	1.5401	2.7416	2.4052	4.4426	4.1073
H4	2.3794	2.9637	2.2067		1.7528	1.0908	2.3573	2.8035	2.1878	4.1735	3.3275	3.1759	3.8397	3.3091	5.6146	4.7670
H5	2.8896	2.3193	2.1914	1.7528		1.0914	3.0196	2.3941	2.1859	4.0398	3.9057	3.2511	3.0173	3.0197	5.3916	4.7181
C6	2.2137	2.1871	1.5554	1.0908	1.0914		2.1839	2.2158	1.5469	3.4067	2.9272	2.4621	2.8027	2.4293	4.8080	4.0754
H7	3.5977	3.9277	3.0381	2.3573	3.0196	2.1839		1.7624	1.0938	3.8179	2.6649	2.7749	3.0427	2.1542	3.9657	2.8110
H8	4.2484	3.8573	3.3759	2.8035	2.3941	2.2158	1.7624		1.0905	4.2591	3.7861	3.3705	2.4421	2.1966	4.1678	3.1174
C9	3.2943	3.1591	2.4785	2.1878	2.1859	1.5469	1.0938	1.0905		3.3827	2.7327	2.3977	2.1593	1.5338	3.7513	2.7674
H10	2.7387	2.4191	2.2107	4.1735	4.0398	3.4067	3.8179	4.2591	3.3827		1.7652	1.0916	2.4757	2.1993	2.9113	3.2244
H11	2.4209	3.0515	2.1834	3.3275	3.9057	2.9272	2.6649	3.7861	2.7327	1.7652		1.0931	3.0500	2.1497	3.2387	2.9326
C12	2.1941	2.1731	1.5401	3.1759	3.2511	2.4621	2.7749	3.3705	2.3977	1.0916	1.0931		2.1631	1.5309	3.0243	2.8524
H13	3.8014	2.8023	2.7416	3.8397	3.0173	2.8027	3.0427	2.4421	2.1593	2.4757	3.0500	2.1631		1.0927	2.6244	2.4036
C14	3.3455	2.8835	2.4052	3.3091	3.0197	2.4293	2.1542	2.1966	1.5338	2.1993	2.1497	1.5309	1.0927		2.3975	1.8295
H15	5.2178	4.7803	4.4426	5.6146	5.3916	4.8080	3.9657	4.1678	3.7513	2.9113	3.2387	3.0243	2.6244	2.3975		1.3455
S16	4.8986	4.6504	4.1073	4.7670	4.7181	4.0754	2.8110	3.1174	2.7674	3.2244	2.9326	2.8524	2.4036	1.8295	1.3455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.974	H1	C3	C6	112.357
H1	C3	C12	111.879	H2	C3	C6	110.160
H2	C3	C12	110.125	C3	C6	H4	111.802
C3	C6	H5	110.555	C3	C6	C9	106.050
C3	C12	H10	113.188	C3	C12	H11	110.888
C3	C12	C14	103.109	H4	C6	H5	106.882
H4	C6	C9	110.897	H5	C6	C9	110.714
C6	C3	C12	105.383	C6	C9	H7	110.405
C6	C9	H8	113.171	C6	C9	C14	104.103
H7	C9	H8	107.573	H7	C9	C14	108.987
H8	C9	C14	112.556	C9	C14	C12	102.957
C9	C14	H13	109.445	C9	C14	S16	110.431
H10	C12	H11	107.797	H10	C12	C14	112.922
H11	C12	C14	108.871	C12	C14	H13	109.949
C12	C14	S16	115.887	H13	C14	S16	108.009
C14	S16	H15	96.893

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	H	0.062
2	H	0.056
3	C	-0.123
4	H	0.063
5	H	0.062
6	C	-0.120
7	H	0.063
8	H	0.071
9	C	-0.105
10	H	0.061
11	H	0.061
12	C	-0.083
13	H	0.074
14	C	-0.040
15	H	0.072
16	S	-0.175

	x	y	z	Total
	-1.559	0.690	0.637	1.820
CHELPG
AIM
ESP

	x	y	z
x	13.728	0.175	-0.085
y	0.175	10.820	0.196
z	-0.085	0.196	9.237

<r²>	230.544
(<r²>)^1/2	15.184

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)