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	hartrees
Energy at 0K	-271.599014
Energy at 298.15K	-271.611097
Nuclear repulsion energy	252.628450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3523	4.34
2	A	3146	3013	65.85
3	A	3133	3000	30.76
4	A	3119	2988	9.48
5	A	3109	2977	26.78
6	A	3083	2953	18.00
7	A	3075	2945	45.71
8	A	3065	2935	34.51
9	A	3061	2931	24.05
10	A	3000	2873	50.11
11	A	1560	1494	2.95
12	A	1542	1477	8.29
13	A	1537	1472	3.88
14	A	1529	1464	3.00
15	A	1443	1382	3.28
16	A	1392	1333	16.42
17	A	1363	1305	2.88
18	A	1362	1304	1.67
19	A	1339	1283	3.17
20	A	1331	1275	1.94
21	A	1298	1243	14.06
22	A	1285	1230	2.51
23	A	1231	1179	13.60
24	A	1224	1172	3.58
25	A	1206	1155	12.04
26	A	1109	1062	2.94
27	A	1088	1042	42.13
28	A	1060	1015	61.24
29	A	1013	970	0.36
30	A	1002	960	7.05
31	A	975	934	13.92
32	A	916	877	0.41
33	A	891	853	0.23
34	A	840	805	1.02
35	A	786	752	4.14
36	A	646	619	0.73
37	A	545	522	4.93
38	A	470	450	10.79
39	A	350	335	19.27
40	A	295	283	156.13
41	A	173	165	1.88
42	A	34	33	0.23

Atom	x (Å)	y (Å)	z (Å)
H1	-2.154	1.238	-0.697
H2	-1.833	1.136	1.030
C3	-1.488	0.790	0.048
H4	-2.078	-1.140	-0.862
H5	-1.971	-1.184	0.891
C6	-1.500	-0.771	-0.009
H7	0.271	-1.392	-1.152
H8	0.209	-2.112	0.460
C9	-0.018	-1.207	-0.110
H10	0.241	2.151	0.298
H11	0.206	1.282	-1.249
C12	-0.018	1.197	-0.177
H13	0.796	0.039	1.471
C14	0.783	0.005	0.369
H15	2.675	0.645	0.200
O16	2.135	-0.094	-0.139

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7594	1.0949	2.3848	2.9012	2.2221	3.6058	4.2596	3.2986	2.7499	2.4243	2.1992	3.8524	3.3586	4.9475	4.5255
H2	1.7594		1.0971	2.9700	2.3274	2.1971	3.9466	3.8784	3.1748	2.4224	3.0614	2.1811	2.8825	2.9252	4.6100	4.3154
C3	1.0949	1.0971		2.2140	2.1995	1.5622	3.0483	3.3868	2.4841	2.2149	2.1894	1.5424	2.7941	2.4238	4.1684	3.7338
H4	2.3848	2.9700	2.2140		1.7574	1.0951	2.3803	2.8155	2.1944	4.1905	3.3522	3.1908	3.8858	3.3190	5.1878	4.4015
H5	2.9012	2.3274	2.1995	1.7574		1.0962	3.0400	2.4080	2.1943	4.0450	3.9240	3.2596	3.0798	3.0443	5.0401	4.3711
C6	2.2221	2.1971	1.5622	1.0951	1.0962		2.1969	2.2221	1.5475	3.4155	2.9437	2.4702	2.8494	2.4406	4.4136	3.6999
H7	3.6058	3.9466	3.0483	2.3803	3.0400	2.1969		1.7670	1.0971	3.8284	2.6769	2.7818	3.0341	2.1280	3.4291	2.4876
H8	4.2596	3.8784	3.3868	2.8155	2.4080	2.2221	1.7670		1.0940	4.2662	3.8005	3.3780	2.4482	2.1957	3.7081	2.8537
C9	3.2986	3.1748	2.4841	2.1944	2.1943	1.5475	1.0971	1.0940		3.3923	2.7463	2.4051	2.1715	1.5297	3.2830	2.4242
H10	2.7499	2.4224	2.2149	4.1905	4.0450	3.4155	3.8284	4.2662	3.3923		1.7747	1.0965	2.4787	2.2140	2.8639	2.9691
H11	2.4243	3.0614	2.1894	3.3522	3.9240	2.9437	2.6769	3.8005	2.7463	1.7747		1.0979	3.0485	2.1403	2.9331	2.6164
C12	2.1992	2.1811	1.5424	3.1908	3.2596	2.4702	2.7818	3.3780	2.4051	1.0965	1.0979		2.1731	1.5363	2.7747	2.5104
H13	3.8524	2.8825	2.7941	3.8858	3.0798	2.8494	3.0341	2.4482	2.1715	2.4787	3.0485	2.1731		1.1030	2.3481	2.0986
C14	3.3586	2.9252	2.4238	3.3190	3.0443	2.4406	2.1280	2.1957	1.5297	2.2140	2.1403	1.5363	1.1030		2.0045	1.4479
H15	4.9475	4.6100	4.1684	5.1878	5.0401	4.4136	3.4291	3.7081	3.2830	2.8639	2.9331	2.7747	2.3481	2.0045		0.9757
O16	4.5255	4.3154	3.7338	4.4015	4.3711	3.6999	2.4876	2.8537	2.4242	2.9691	2.6164	2.5104	2.0986	1.4479	0.9757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.772	H1	C3	C6	112.305
H1	C3	C12	111.881	H2	C3	C6	110.193
H2	C3	C12	110.307	C3	C6	H4	111.639
C3	C6	H5	110.436	C3	C6	C9	106.030
C3	C12	H10	113.053	C3	C12	H11	110.919
C3	C12	C14	103.867	H4	C6	H5	106.640
H4	C6	C9	111.120	H5	C6	C9	111.047
C6	C3	C12	105.434	C6	C9	H7	111.202
C6	C9	H8	113.424	C6	C9	C14	104.954
H7	C9	H8	107.501	H7	C9	C14	107.060
H8	C9	C14	112.567	C9	C14	C12	103.334
C9	C14	H13	110.082	C9	C14	O16	108.968
H10	C12	H11	107.944	H10	C12	C14	113.420
H11	C12	C14	107.514	C12	C14	H13	109.755
C12	C14	O16	114.507	H13	C14	O16	109.976
C14	O16	H15	110.071

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3PW91/6-31G

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	0.162
2	H	0.159
3	C	-0.319
4	H	0.163
5	H	0.159
6	C	-0.320
7	H	0.180
8	H	0.164
9	C	-0.302
10	H	0.149
11	H	0.173
12	C	-0.325
13	H	0.145
14	C	0.068
15	H	0.366
16	O	-0.622

	x	y	z	Total
	-0.721	1.347	1.036	1.846
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	167.695
(<r²>)^1/2	12.950

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)