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	hartrees
Energy at 0K	-50.178565
Energy at 298.15K	-50.190558
Nuclear repulsion energy	140.065063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3560	4.86
2	A	3084	3005	122.44
3	A	3072	2993	56.75
4	A	3058	2980	8.91
5	A	3041	2963	19.82
6	A	3020	2943	38.58
7	A	3011	2934	56.38
8	A	3000	2923	86.78
9	A	2995	2919	13.82
10	A	2958	2882	52.66
11	A	1540	1501	3.31
12	A	1522	1483	6.63
13	A	1519	1481	5.58
14	A	1511	1473	2.93
15	A	1413	1377	3.34
16	A	1363	1328	16.22
17	A	1340	1306	0.89
18	A	1332	1298	2.89
19	A	1318	1284	2.49
20	A	1298	1265	1.03
21	A	1283	1250	5.92
22	A	1245	1214	10.20
23	A	1216	1185	17.04
24	A	1203	1172	1.37
25	A	1178	1148	9.52
26	A	1080	1053	1.51
27	A	1063	1036	38.07
28	A	1030	1003	74.20
29	A	1000	974	0.73
30	A	979	954	4.99
31	A	945	921	11.61
32	A	892	869	1.29
33	A	862	840	0.66
34	A	820	799	0.01
35	A	777	757	2.81
36	A	624	608	0.66
37	A	532	518	4.37
38	A	456	445	10.06
39	A	342	334	20.69
40	A	272	266	149.81
41	A	166	162	1.60
42	A	35	34	0.79

Atom	x (Å)	y (Å)	z (Å)
H1	-2.005	1.119	-0.996
H2	-2.058	1.278	0.758
C3	-1.511	0.804	-0.068
H4	-2.225	-1.244	-0.612
H5	-1.838	-1.045	1.098
C6	-1.523	-0.765	0.082
H7	0.157	-1.315	-1.240
H8	0.195	-2.170	0.314
C9	-0.054	-1.217	-0.166
H10	0.200	2.098	0.562
H11	0.333	1.474	-1.094
C12	0.002	1.226	-0.076
H13	0.842	-0.087	1.480
C14	0.786	-0.041	0.378
H15	2.705	0.600	0.184
O16	2.149	-0.123	-0.177

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7619	1.0976	2.4040	3.0162	2.2238	3.2647	4.1688	3.1550	2.8717	2.3665	2.2104	3.9613	3.3204	4.8831	4.4128
H2	1.7619		1.0979	2.8752	2.3588	2.2180	3.9522	4.1432	3.3307	2.4092	3.0298	2.2222	3.2852	3.1577	4.8443	4.5314
C3	1.0976	1.0979		2.2364	2.2107	1.5769	2.9404	3.4505	2.4935	2.2352	2.2134	1.5702	2.9541	2.4879	4.2280	3.7773
H4	2.4040	2.8752	2.2364		1.7646	1.0971	2.4647	2.7522	2.2172	4.2925	3.7629	3.3682	3.8887	3.3905	5.3233	4.5368
H5	3.0162	2.3588	2.2107	1.7646		1.0997	3.0849	2.4519	2.1927	3.7838	3.9823	3.1492	2.8709	2.9000	4.9166	4.2860
C6	2.2238	2.2180	1.5769	1.0971	1.0997		2.2073	2.2317	1.5570	3.3759	3.1368	2.5127	2.8297	2.4382	4.4439	3.7371
H7	3.2647	3.9522	2.9404	2.4647	3.0849	2.2073		1.7745	1.0992	3.8594	2.7978	2.7986	3.0617	2.1532	3.4906	2.5533
H8	4.1688	4.1432	3.4505	2.7522	2.4519	2.2317	1.7745		1.0962	4.2756	3.9092	3.4238	2.4734	2.2109	3.7404	2.8727
C9	3.1550	3.3307	2.4935	2.2172	2.1927	1.5570	1.0992	1.0962		3.4030	2.8722	2.4445	2.1876	1.5437	3.3213	2.4595
H10	2.8717	2.4092	2.2352	4.2925	3.7838	3.3759	3.8594	4.2756	3.4030		1.7746	1.0987	2.4558	2.2255	2.9431	3.0461
H11	2.3665	3.0298	2.2134	3.7629	3.9823	3.1368	2.7978	3.9092	2.8722	1.7746		1.0989	3.0532	2.1604	2.8326	2.5866
C12	2.2104	2.2222	1.5702	3.3682	3.1492	2.5127	2.7986	3.4238	2.4445	1.0987	1.0989		2.2023	1.5574	2.7864	2.5377
H13	3.9613	3.2852	2.9541	3.8887	2.8709	2.8297	3.0617	2.4734	2.1876	2.4558	3.0532	2.2023		1.1043	2.3712	2.1110
C14	3.3204	3.1577	2.4879	3.3905	2.9000	2.4382	2.1532	2.2109	1.5437	2.2255	2.1604	1.5574	1.1043		2.0321	1.4741
H15	4.8831	4.8443	4.2280	5.3233	4.9166	4.4439	3.4906	3.7404	3.3213	2.9431	2.8326	2.7864	2.3712	2.0321		0.9805
O16	4.4128	4.5314	3.7773	4.5368	4.2860	3.7371	2.5533	2.8727	2.4595	3.0461	2.5866	2.5377	2.1110	1.4741	0.9805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.738	H1	C3	C6	111.242
H1	C3	C12	110.648	H2	C3	C6	110.765
H2	C3	C12	111.563	C3	C6	H4	112.269
C3	C6	H5	110.085	C3	C6	C9	105.435
C3	C12	H10	112.552	C3	C12	H11	110.807
C3	C12	C14	105.398	H4	C6	H5	106.884
H4	C6	C9	112.151	H5	C6	C9	110.051
C6	C3	C12	105.959	C6	C9	H7	111.234
C6	C9	H8	113.379	C6	C9	C14	103.689
H7	C9	H8	107.852	H7	C9	C14	107.931
H8	C9	C14	112.649	C9	C14	C12	104.047
C9	C14	H13	110.303	C9	C14	O16	109.155
H10	C12	H11	107.714	H10	C12	C14	112.698
H11	C12	C14	107.593	C12	C14	H13	110.511
C12	C14	O16	113.645	H13	C14	O16	109.073
C14	O16	H15	110.136

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3LYP/CEP-121G

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	0.134
2	H	0.130
3	C	-0.263
4	H	0.135
5	H	0.130
6	C	-0.269
7	H	0.144
8	H	0.145
9	C	-0.273
10	H	0.123
11	H	0.144
12	C	-0.310
13	H	0.110
14	C	0.057
15	H	0.329
16	O	-0.467

	x	y	z	Total
	-0.848	1.313	1.159	1.946
CHELPG
AIM
ESP

	x	y	z
x	9.550	0.235	-0.004
y	0.235	8.898	0.084
z	-0.004	0.084	7.963

<r²>	142.881
(<r²>)^1/2	11.953

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)