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	hartrees
Energy at 0K	-271.720840
Energy at 298.15K	-271.732918
Nuclear repulsion energy	254.660682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3704	19.47
2	A	3156	3003	63.82
3	A	3145	2992	15.05
4	A	3131	2979	3.99
5	A	3125	2973	36.85
6	A	3099	2949	33.87
7	A	3087	2937	30.58
8	A	3083	2934	22.38
9	A	3073	2924	29.81
10	A	2993	2847	54.00
11	A	1538	1463	3.01
12	A	1512	1439	5.18
13	A	1509	1436	3.00
14	A	1497	1425	0.62
15	A	1452	1381	4.13
16	A	1394	1327	34.75
17	A	1351	1286	0.23
18	A	1342	1277	1.46
19	A	1331	1267	9.85
20	A	1310	1246	4.94
21	A	1289	1226	19.95
22	A	1272	1210	1.37
23	A	1227	1167	27.75
24	A	1211	1153	0.29
25	A	1202	1144	1.91
26	A	1142	1087	65.58
27	A	1094	1041	34.14
28	A	1072	1020	3.38
29	A	995	947	1.12
30	A	984	936	6.37
31	A	970	923	4.64
32	A	914	870	0.07
33	A	898	855	0.13
34	A	826	786	0.77
35	A	770	732	2.45
36	A	627	597	0.56
37	A	545	518	5.74
38	A	472	450	7.55
39	A	361	344	16.07
40	A	295	281	115.07
41	A	182	173	0.99
42	A	34	32	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.164	1.261	-0.624
H2	-1.758	1.117	1.076
C3	-1.467	0.790	0.073
H4	-2.068	-1.108	-0.873
H5	-1.974	-1.185	0.873
C6	-1.493	-0.760	-0.012
H7	0.262	-1.393	-1.155
H8	0.205	-2.106	0.455
C9	-0.021	-1.202	-0.114
H10	0.266	2.147	0.234
H11	0.183	1.236	-1.281
C12	-0.012	1.183	-0.204
H13	0.771	0.049	1.455
C14	0.787	0.004	0.353
H15	2.601	0.664	0.210
O16	2.113	-0.097	-0.118

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7531	1.0923	2.3844	2.8744	2.2161	3.6344	4.2560	3.3045	2.7246	2.4369	2.1933	3.7954	3.3531	4.8742	4.5162
H2	1.7531		1.0944	2.9739	2.3212	2.1855	3.9181	3.8244	3.1321	2.4220	3.0553	2.1655	2.7714	2.8703	4.4676	4.2294
C3	1.0923	1.0944		2.2043	2.1909	1.5528	3.0427	3.3657	2.4685	2.2063	2.1797	1.5314	2.7327	2.4033	4.0721	3.6933
H4	2.3844	2.9739	2.2043		1.7502	1.0925	2.3634	2.8150	2.1852	4.1550	3.2750	3.1497	3.8495	3.3002	5.1098	4.3675
H5	2.8744	2.3212	2.1909	1.7502		1.0931	3.0249	2.4018	2.1882	4.0653	3.8927	3.2581	3.0654	3.0509	4.9789	4.3442
C6	2.2161	2.1855	1.5528	1.0925	1.0931		2.1871	2.2161	1.5401	3.4062	2.8988	2.4503	2.8163	2.4321	4.3401	3.6682
H7	3.6344	3.9181	3.0427	2.3634	3.0249	2.1871		1.7615	1.0950	3.8021	2.6332	2.7593	3.0250	2.1217	3.4007	2.4867
H8	4.2560	3.8244	3.3657	2.8150	2.4018	2.2161	1.7615		1.0920	4.2589	3.7664	3.3615	2.4425	2.1916	3.6708	2.8298
C9	3.3045	3.1321	2.4685	2.1852	2.1882	1.5401	1.0950	1.0920		3.3786	2.7106	2.3865	2.1574	1.5250	3.2341	2.4033
H10	2.7246	2.4220	2.2063	4.1550	4.0653	3.4062	3.8021	4.2589	3.3786		1.7695	1.0945	2.4792	2.2081	2.7664	2.9276
H11	2.4369	3.0553	2.1797	3.2750	3.8927	2.8988	2.6332	3.7664	2.7106	1.7695		1.0959	3.0403	2.1342	2.8983	2.6189
C12	2.1933	2.1655	1.5314	3.1497	3.2581	2.4503	2.7593	3.3615	2.3865	1.0945	1.0959		2.1571	1.5296	2.6967	2.4830
H13	3.7954	2.7714	2.7327	3.8495	3.0654	2.8163	3.0250	2.4425	2.1574	2.4792	3.0403	2.1571		1.1031	2.2977	2.0734
C14	3.3531	2.8703	2.4033	3.3002	3.0509	2.4321	2.1217	2.1916	1.5250	2.2081	2.1342	1.5296	1.1031		1.9355	1.4112
H15	4.8742	4.4676	4.0721	5.1098	4.9789	4.3401	3.4007	3.6708	3.2341	2.7664	2.8983	2.6967	2.2977	1.9355		0.9612
O16	4.5162	4.2294	3.6933	4.3675	4.3442	3.6682	2.4867	2.8298	2.4033	2.9276	2.6189	2.4830	2.0734	1.4112	0.9612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.588	H1	C3	C6	112.654
H1	C3	C12	112.351	H2	C3	C6	110.086
H2	C3	C12	109.999	C3	C6	H4	111.696
C3	C6	H5	110.591	C3	C6	C9	105.894
C3	C12	H10	113.271	C3	C12	H11	111.041
C3	C12	C14	103.466	H4	C6	H5	106.413
H4	C6	C9	111.063	H5	C6	C9	111.269
C6	C3	C12	105.201	C6	C9	H7	111.068
C6	C9	H8	113.598	C6	C9	C14	105.022
H7	C9	H8	107.308	H7	C9	C14	107.013
H8	C9	C14	112.692	C9	C14	C12	102.757
C9	C14	H13	109.299	C9	C14	O16	109.807
H10	C12	H11	107.778	H10	C12	C14	113.556
H11	C12	C14	107.608	C12	C14	H13	108.967
C12	C14	O16	115.146	H13	C14	O16	110.512
C14	O16	H15	107.835

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: mPW1PW91/6-31G**

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	0.131
2	H	0.131
3	C	-0.262
4	H	0.133
5	H	0.131
6	C	-0.261
7	H	0.143
8	H	0.132
9	C	-0.256
10	H	0.117
11	H	0.137
12	C	-0.272
13	H	0.103
14	C	0.137
15	H	0.317
16	O	-0.561

	x	y	z	Total
	-0.521	1.175	0.798	1.513
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>	165.035
(<r²>)^1/2	12.847

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)