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	hartrees
Energy at 0K	-594.398920
Energy at 298.15K	-594.410457
HF Energy	-594.398920
Nuclear repulsion energy	301.662994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3003	60.55
2	A	3134	2992	17.26
3	A	3129	2987	5.61
4	A	3117	2976	19.30
5	A	3089	2949	44.38
6	A	3078	2939	32.66
7	A	3075	2936	27.99
8	A	3068	2930	13.60
9	A	3063	2925	7.51
10	A	2725	2602	11.08
11	A	1523	1454	1.32
12	A	1498	1431	7.17
13	A	1494	1427	5.22
14	A	1484	1416	0.51
15	A	1363	1301	8.15
16	A	1350	1289	0.66
17	A	1338	1278	1.22
18	A	1331	1271	1.91
19	A	1297	1238	0.40
20	A	1282	1224	13.86
21	A	1262	1205	2.49
22	A	1240	1184	5.60
23	A	1204	1150	0.54
24	A	1178	1125	4.48
25	A	1133	1082	0.53
26	A	1073	1025	0.93
27	A	997	952	0.71
28	A	987	942	0.07
29	A	973	929	3.41
30	A	949	906	0.44
31	A	908	867	2.02
32	A	881	841	5.94
33	A	831	794	6.03
34	A	821	784	0.94
35	A	750	716	1.64
36	A	627	598	0.54
37	A	464	443	0.38
38	A	373	356	1.18
39	A	249	238	3.27
40	A	185	176	18.81
41	A	166	158	1.49
42	A	42	40	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.392	0.996	-0.892
H2	-2.280	1.251	0.877
C3	-1.828	0.767	0.006
H4	-2.585	-1.294	-0.311
H5	-1.783	-0.995	1.262
C6	-1.774	-0.767	0.190
H7	-0.332	-1.007	-1.405
H8	-0.086	-2.140	-0.035
C9	-0.386	-1.132	-0.325
H10	-0.060	2.138	0.229
H11	-0.161	1.191	-1.279
C12	-0.345	1.174	-0.200
H13	0.291	-0.089	1.426
C14	0.431	-0.025	0.348
H15	2.353	0.803	0.490
S16	1.903	-0.060	-0.030

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7901	1.0844	2.3704	2.9954	2.1589	2.9186	3.9856	2.9787	2.8280	2.2725	2.1682	3.7078	3.2478	4.9463	4.5061
H2	1.7901		1.0941	2.8252	2.3328	2.1917	3.7553	4.1408	3.2727	2.4768	3.0230	2.2164	2.9515	3.0430	4.6713	4.4766
C3	1.0844	1.0941		2.2185	2.1643	1.5463	2.7160	3.3893	2.4072	2.2482	2.1465	1.5519	2.6909	2.4182	4.2096	3.8218
H4	2.3704	2.8252	2.2185		1.7908	1.0894	2.5213	2.6529	2.2054	4.2948	3.6036	3.3352	3.5698	3.3377	5.4248	4.6633
H5	2.9954	2.3328	2.1643	1.7908		1.0961	3.0363	2.4230	2.1183	3.7213	3.7228	2.9850	2.2694	2.5836	4.5752	4.0158
C6	2.1589	2.1917	1.5463	1.0894	1.0961		2.1632	2.1868	1.5242	3.3730	2.9306	2.4418	2.5005	2.3313	4.4257	3.7504
H7	2.9186	3.7553	2.7160	2.5213	3.0363	2.1632		1.7954	1.0892	3.5545	2.2078	2.4917	3.0409	2.1494	3.7525	2.7904
H8	3.9856	4.1408	3.3893	2.6529	2.4230	2.1868	1.7954		1.0912	4.2860	3.5560	3.3282	2.5461	2.2102	3.8582	2.8781
C9	2.9787	3.2727	2.4072	2.2054	2.1183	1.5242	1.0892	1.0912		3.3319	2.5205	2.3093	2.1471	1.5307	3.4510	2.5445
H10	2.8280	2.4768	2.2482	4.2948	3.7213	3.3730	3.5545	4.2860	3.3319		1.7831	1.0928	2.5522	2.2214	2.7705	2.9580
H11	2.2725	3.0230	2.1465	3.6036	3.7228	2.9306	2.2078	3.5560	2.5205	1.7831		1.0937	3.0255	2.1152	3.0988	2.7174
C12	2.1682	2.2164	1.5519	3.3352	2.9850	2.4418	2.4917	3.3282	2.3093	1.0928	1.0937		2.1548	1.5299	2.8098	2.5698
H13	3.7078	2.9515	2.6909	3.5698	2.2694	2.5005	3.0409	2.5461	2.1471	2.5522	3.0255	2.1548		1.0885	2.4331	2.1714
C14	3.2478	3.0430	2.4182	3.3377	2.5836	2.3313	2.1494	2.2102	1.5307	2.2214	2.1152	1.5299	1.0885		2.0981	1.5202
H15	4.9463	4.6713	4.2096	5.4248	4.5752	4.4257	3.7525	3.8582	3.4510	2.7705	3.0988	2.8098	2.4331	2.0981		1.1032
S16	4.5061	4.4766	3.8218	4.6633	4.0158	3.7504	2.7904	2.8781	2.5445	2.9580	2.7174	2.5698	2.1714	1.5202	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.508	H1	C3	C6	109.034
H1	C3	C12	109.370	H2	C3	C6	111.050
H2	C3	C12	112.629	C3	C6	H4	113.509
C3	C6	H5	108.787	C3	C6	C9	103.249
C3	C12	H10	115.341	C3	C12	H11	107.184
C3	C12	C14	103.376	H4	C6	H5	110.048
H4	C6	C9	114.060	H5	C6	C9	106.744
C6	C3	C12	104.021	C6	C9	H7	110.631
C6	C9	H8	112.416	C6	C9	C14	99.479
H7	C9	H8	110.852	H7	C9	C14	109.085
H8	C9	C14	113.858	C9	C14	C12	97.968
C9	C14	H13	108.946	C9	C14	S16	113.030
H10	C12	H11	109.275	H10	C12	C14	114.746
H11	C12	C14	106.264	C12	C14	H13	109.609
C12	C14	S16	114.816	H13	C14	S16	111.618
C14	S16	H15	105.105

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HSEh1PBE/6-31+G**

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	0.168
2	H	0.169
3	C	-0.354
4	H	0.168
5	H	0.169
6	C	-0.344
7	H	0.182
8	H	0.176
9	C	-0.345
10	H	0.165
11	H	0.188
12	C	-0.398
13	H	0.204
14	C	-0.137
15	H	0.068
16	S	-0.078

	x	y	z	Total
	-1.614	0.808	0.684	1.930
CHELPG
AIM
ESP

	x	y	z
x	13.309	0.084	-0.057
y	0.084	10.654	-0.031
z	-0.057	-0.031	9.529

<r²>	230.055
(<r²>)^1/2	15.168

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)