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	hartrees
Energy at 0K	-271.762858
Energy at 298.15K
HF Energy	-271.762858
Nuclear repulsion energy	254.556571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3753	29.22
2	A	3135	2999	80.50
3	A	3122	2987	14.23
4	A	3111	2976	9.56
5	A	3104	2969	35.95
6	A	3082	2948	39.21
7	A	3067	2933	41.57
8	A	3066	2932	17.89
9	A	3056	2923	31.02
10	A	2981	2851	54.05
11	A	1530	1464	4.00
12	A	1505	1440	6.05
13	A	1502	1437	5.53
14	A	1489	1424	0.76
15	A	1441	1379	2.67
16	A	1387	1327	36.83
17	A	1343	1285	0.98
18	A	1340	1281	3.28
19	A	1327	1270	8.17
20	A	1308	1251	9.47
21	A	1288	1232	16.94
22	A	1268	1213	1.11
23	A	1222	1169	28.13
24	A	1208	1156	0.12
25	A	1201	1149	1.56
26	A	1133	1084	66.48
27	A	1093	1045	30.80
28	A	1065	1019	2.96
29	A	995	952	1.63
30	A	985	942	3.81
31	A	967	925	7.92
32	A	909	870	0.13
33	A	893	854	0.16
34	A	828	792	0.83
35	A	771	737	2.19
36	A	631	604	0.44
37	A	547	523	5.69
38	A	479	458	7.71
39	A	364	348	16.41
40	A	289	276	112.47
41	A	181	173	0.89
42	A	7i	7i	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-2.161	1.266	-0.623
H2	-1.755	1.118	1.077
C3	-1.466	0.793	0.073
H4	-2.066	-1.101	-0.882
H5	-1.982	-1.185	0.865
C6	-1.496	-0.759	-0.016
H7	0.261	-1.400	-1.148
H8	0.197	-2.106	0.465
C9	-0.023	-1.205	-0.110
H10	0.271	2.145	0.241
H11	0.186	1.240	-1.278
C12	-0.009	1.185	-0.202
H13	0.780	0.049	1.454
C14	0.785	0.002	0.354
H15	2.599	0.665	0.199
O16	2.116	-0.098	-0.120

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7542	1.0914	2.3836	2.8732	2.2165	3.6403	4.2570	3.3081	2.7265	2.4373	2.1943	3.8014	3.3520	4.8677	4.5180
H2	1.7542		1.0938	2.9759	2.3228	2.1866	3.9182	3.8183	3.1308	2.4200	3.0543	2.1648	2.7769	2.8671	4.4641	4.2304
C3	1.0914	1.0938		2.2046	2.1922	1.5550	3.0471	3.3659	2.4718	2.2072	2.1806	1.5334	2.7403	2.4031	4.0689	3.6968
H4	2.3836	2.9759	2.2046		1.7514	1.0918	2.3612	2.8188	2.1863	4.1542	3.2725	3.1492	3.8576	3.2976	5.1035	4.3676
H5	2.8732	2.3228	2.1922	1.7514		1.0923	3.0218	2.3996	2.1880	4.0676	3.8950	3.2622	3.0815	3.0538	4.9842	4.3522
C6	2.2165	2.1866	1.5550	1.0918	1.0923		2.1868	2.2170	1.5422	3.4086	2.9015	2.4542	2.8277	2.4334	4.3407	3.6738
H7	3.6403	3.9182	3.0471	2.3612	3.0218	2.1868		1.7623	1.0942	3.8070	2.6437	2.7655	3.0236	2.1205	3.3975	2.4884
H8	4.2570	3.8183	3.3659	2.8188	2.3996	2.2170	1.7623		1.0913	4.2574	3.7728	3.3642	2.4422	2.1918	3.6765	2.8382
C9	3.3081	3.1308	2.4718	2.1863	2.1880	1.5422	1.0942	1.0913		3.3809	2.7177	2.3916	2.1598	1.5251	3.2351	2.4085
H10	2.7265	2.4200	2.2072	4.1542	4.0676	3.4086	3.8070	4.2574	3.3809		1.7705	1.0937	2.4744	2.2063	2.7585	2.9270
H11	2.4373	3.0543	2.1806	3.2725	3.8950	2.9015	2.6437	3.7728	2.7177	1.7705		1.0953	3.0392	2.1340	2.8866	2.6185
C12	2.1943	2.1648	1.5334	3.1492	3.2622	2.4542	2.7655	3.3642	2.3916	1.0937	1.0953		2.1577	1.5293	2.6893	2.4841
H13	3.8014	2.7769	2.7403	3.8576	3.0815	2.8277	3.0236	2.4422	2.1598	2.4744	3.0392	2.1577		1.1015	2.2937	2.0700
C14	3.3520	2.8671	2.4031	3.2976	3.0538	2.4334	2.1205	2.1918	1.5251	2.2063	2.1340	1.5293	1.1015		1.9367	1.4162
H15	4.8677	4.4641	4.0689	5.1035	4.9842	4.3407	3.3975	3.6765	3.2351	2.7585	2.8866	2.6893	2.2937	1.9367		0.9579
O16	4.5180	4.2304	3.6968	4.3676	4.3522	3.6738	2.4884	2.8382	2.4085	2.9270	2.6185	2.4841	2.0700	1.4162	0.9579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.786	H1	C3	C6	112.589
H1	C3	C12	112.345	H2	C3	C6	110.063
H2	C3	C12	109.843	C3	C6	H4	111.608
C3	C6	H5	110.585	C3	C6	C9	105.897
C3	C12	H10	113.255	C3	C12	H11	111.006
C3	C12	C14	103.376	H4	C6	H5	106.621
H4	C6	C9	111.054	H5	C6	C9	111.153
C6	C3	C12	105.241	C6	C9	H7	110.948
C6	C9	H8	113.565	C6	C9	C14	104.997
H7	C9	H8	107.482	H7	C9	C14	106.957
H8	C9	C14	112.740	C9	C14	C12	103.071
C9	C14	H13	109.567	C9	C14	O16	109.889
H10	C12	H11	107.953	H10	C12	C14	113.477
H11	C12	C14	107.643	C12	C14	H13	109.127
C12	C14	O16	114.943	H13	C14	O16	109.979
C14	O16	H15	107.769

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: wB97X-D/6-311G**

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	0.128
2	H	0.123
3	C	-0.254
4	H	0.128
5	H	0.125
6	C	-0.247
7	H	0.133
8	H	0.128
9	C	-0.233
10	H	0.116
11	H	0.126
12	C	-0.243
13	H	0.104
14	C	0.022
15	H	0.240
16	O	-0.397

	x	y	z	Total
	-0.541	1.198	0.828	1.554
CHELPG
AIM
ESP

	x	y	z
x	9.093	0.190	-0.025
y	0.190	8.722	0.073
z	-0.025	0.073	7.708

<r²>	165.567
(<r²>)^1/2	12.867

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)