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	hartrees
Energy at 0K	-594.742320
Energy at 298.15K	-594.753824
Nuclear repulsion energy	299.823231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	2999	76.10
2	A	3112	2988	22.86
3	A	3106	2983	6.83
4	A	3093	2970	23.41
5	A	3073	2951	38.47
6	A	3066	2944	36.24
7	A	3058	2937	28.57
8	A	3057	2936	5.67
9	A	3051	2930	10.49
10	A	2675	2569	26.76
11	A	1550	1488	0.32
12	A	1528	1467	3.84
13	A	1525	1464	2.02
14	A	1516	1455	0.39
15	A	1377	1323	3.44
16	A	1367	1313	0.81
17	A	1353	1299	0.32
18	A	1343	1290	2.67
19	A	1313	1261	0.39
20	A	1296	1245	19.96
21	A	1275	1224	1.48
22	A	1244	1194	7.06
23	A	1215	1167	0.67
24	A	1186	1139	5.41
25	A	1118	1074	0.60
26	A	1058	1016	1.48
27	A	1000	961	0.33
28	A	987	947	0.76
29	A	963	925	1.09
30	A	934	897	2.03
31	A	894	858	1.47
32	A	874	839	4.26
33	A	825	792	3.87
34	A	815	783	4.11
35	A	749	720	2.64
36	A	628	603	0.58
37	A	462	443	0.34
38	A	364	350	1.58
39	A	248	238	3.95
40	A	199	191	18.81
41	A	163	157	0.80
42	A	43	42	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.583	1.221	-0.724
H2	-2.268	1.135	1.003
C3	-1.918	0.782	0.027
H4	-2.484	-1.164	-0.868
H5	-2.394	-1.185	0.886
C6	-1.919	-0.778	-0.013
H7	-0.149	-1.412	-1.133
H8	-0.208	-2.105	0.490
C9	-0.431	-1.206	-0.093
H10	-0.199	2.162	0.267
H11	-0.221	1.275	-1.264
C12	-0.448	1.199	-0.193
H13	0.302	0.068	1.497
C14	0.345	0.027	0.403
H15	2.511	1.092	0.466
S16	2.120	-0.077	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7581	1.0948	2.3911	2.9012	2.2225	3.6085	4.2631	3.3045	2.7481	2.4236	2.2004	3.8190	3.3565	5.2325	4.9197
H2	1.7581		1.0962	2.9724	2.3269	2.1944	3.9427	3.8740	3.1717	2.4250	3.0581	2.1797	2.8263	2.9014	4.8094	4.6814
C3	1.0948	1.0962		2.2152	2.1986	1.5601	3.0475	3.3871	2.4855	2.2179	2.1885	1.5443	2.7567	2.4150	4.4613	4.1297
H4	2.3911	2.9724	2.2152		1.7561	1.0947	2.3630	2.8124	2.1953	4.1921	3.3511	3.1918	3.8564	3.3222	5.6407	4.7943
H5	2.9012	2.3269	2.1986	1.7561		1.0953	3.0276	2.4042	2.1936	4.0505	3.9238	3.2615	3.0346	3.0339	5.4236	4.7485
C6	2.2225	2.1944	1.5601	1.0947	1.0953		2.1886	2.2234	1.5511	3.4178	2.9433	2.4712	2.8160	2.4389	4.8323	4.1001
H7	3.6085	3.9427	3.0475	2.3630	3.0276	2.1886		1.7661	1.0975	3.8387	2.6912	2.7913	3.0518	2.1620	3.9879	2.8326
H8	4.2631	3.8740	3.3871	2.8124	2.4042	2.2234	1.7661		1.0943	4.2728	3.8079	3.3825	2.4485	2.2045	4.1966	3.1409
C9	3.3045	3.1717	2.4855	2.1953	2.1936	1.5511	1.0975	1.0943		3.3950	2.7514	2.4073	2.1649	1.5386	3.7741	2.7890
H10	2.7481	2.4250	2.2179	4.1921	4.0505	3.4178	3.8387	4.2728	3.3950		1.7687	1.0956	2.4801	2.2071	2.9199	3.2425
H11	2.4236	3.0581	2.1885	3.3511	3.9238	2.9433	2.6912	3.8079	2.7514	1.7687		1.0968	3.0582	2.1570	3.2382	2.9475
C12	2.2004	2.1797	1.5443	3.1918	3.2615	2.4712	2.7913	3.3825	2.4073	1.0956	1.0968		2.1678	1.5351	3.0329	2.8690
H13	3.8190	2.8263	2.7567	3.8564	3.0346	2.8160	3.0518	2.4485	2.1649	2.4801	3.0582	2.1678		1.0965	2.6443	2.4165
C14	3.3565	2.9014	2.4150	3.3222	3.0339	2.4389	2.1620	2.2045	1.5386	2.2071	2.1570	1.5351	1.0965		2.4141	1.8442
H15	5.2325	4.8094	4.4613	5.6407	5.4236	4.8323	3.9879	4.1966	3.7741	2.9199	3.2382	3.0329	2.6443	2.4141		1.3514
S16	4.9197	4.6814	4.1297	4.7943	4.7485	4.1001	2.8326	3.1409	2.7890	3.2425	2.9475	2.8690	2.4165	1.8442	1.3514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.729	H1	C3	C6	112.499
H1	C3	C12	111.852	H2	C3	C6	110.178
H2	C3	C12	110.120	C3	C6	H4	111.916
C3	C6	H5	110.563	C3	C6	C9	106.047
C3	C12	H10	113.212	C3	C12	H11	110.776
C3	C12	C14	103.300	H4	C6	H5	106.622
H4	C6	C9	110.966	H5	C6	C9	110.797
C6	C3	C12	105.506	C6	C9	H7	110.268
C6	C9	H8	113.251	C6	C9	C14	104.249
H7	C9	H8	107.370	H7	C9	C14	109.051
H8	C9	C14	112.614	C9	C14	C12	103.104
C9	C14	H13	109.332	C9	C14	S16	110.746
H10	C12	H11	107.560	H10	C12	C14	113.000
H11	C12	C14	108.945	C12	C14	H13	109.803
C12	C14	S16	115.903	H13	C14	S16	107.801
C14	S16	H15	96.921

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.143	-0.016	-0.005
2	H	0.140	-0.027	-0.009
3	C	-0.276	0.107	0.087
4	H	0.144	0.013	0.039
5	H	0.142	0.025	0.050
6	C	-0.274	-0.116	-0.165
7	H	0.154	0.030	0.074
8	H	0.151	-0.022	0.023
9	C	-0.275	0.124	0.031
10	H	0.137	-0.005	0.016
11	H	0.154	-0.021	0.017
12	C	-0.258	0.012	-0.024
13	H	0.165	0.022	0.084
14	C	-0.247	0.066	-0.044
15	H	0.087	0.195	0.202
16	S	-0.088	-0.388	-0.377

	x	y	z	Total
	-1.607	0.799	0.688	1.922
CHELPG	-1.572	0.762	0.722	1.891
AIM
ESP	-1.648	0.782	0.752	1.973

	x	y	z
x	11.898	0.209	-0.059
y	0.209	9.343	0.222
z	-0.059	0.222	8.153

<r²>	232.543
(<r²>)^1/2	15.249

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)