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	hartrees
Energy at 0K	-271.687008
Energy at 298.15K	-271.699082
Nuclear repulsion energy	255.315376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3669	11.74
2	A	3130	3001	82.12
3	A	3117	2988	19.63
4	A	3102	2974	9.78
5	A	3098	2969	50.43
6	A	3079	2951	40.52
7	A	3067	2940	32.86
8	A	3055	2928	26.25
9	A	3048	2922	36.69
10	A	2977	2853	56.94
11	A	1531	1468	3.77
12	A	1505	1443	7.48
13	A	1501	1439	2.78
14	A	1492	1430	2.06
15	A	1442	1383	2.46
16	A	1385	1328	36.79
17	A	1346	1290	0.03
18	A	1333	1278	6.09
19	A	1324	1269	9.19
20	A	1303	1249	7.66
21	A	1283	1230	10.13
22	A	1272	1219	13.24
23	A	1215	1164	24.10
24	A	1208	1158	1.50
25	A	1196	1146	4.16
26	A	1126	1079	60.98
27	A	1094	1049	35.08
28	A	1064	1020	5.43
29	A	995	954	0.70
30	A	977	936	10.87
31	A	960	920	3.63
32	A	911	873	0.16
33	A	896	859	0.03
34	A	822	788	1.65
35	A	772	740	1.40
36	A	610	585	0.67
37	A	539	516	6.73
38	A	461	441	8.01
39	A	359	344	26.51
40	A	300	287	117.31
41	A	185	178	0.87
42	A	41	40	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	2.195	-1.296	-0.508
H2	1.679	-1.047	1.148
C3	1.457	-0.782	0.111
H4	1.978	1.028	-1.001
H5	2.063	1.227	0.732
C6	1.490	0.752	-0.065
H7	-0.315	1.472	-1.071
H8	-0.173	2.067	0.574
C9	0.018	1.205	-0.065
H10	-0.266	-2.152	0.175
H11	-0.141	-1.191	-1.305
C12	0.023	-1.175	-0.223
H13	-0.789	-0.100	1.453
C14	-0.785	-0.018	0.355
H15	-2.605	-0.667	0.170
O16	-2.106	0.097	-0.130

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7521	1.0907	2.3856	2.8141	2.2102	3.7782	4.2526	3.3446	2.6936	2.4700	2.1940	3.7648	3.3544	4.8876	4.5360
H2	1.7521		1.0936	3.0026	2.3436	2.1780	3.9046	3.6682	3.0499	2.4395	3.0579	2.1539	2.6604	2.7851	4.4102	4.1552
C3	1.0907	1.0936		2.1872	2.1888	1.5443	3.1013	3.3152	2.4598	2.2024	2.1737	1.5244	2.7040	2.3810	4.0640	3.6777
H4	2.3856	3.0026	2.1872		1.7467	1.0911	2.3361	2.8614	2.1790	4.0658	3.0832	3.0469	3.8666	3.2501	5.0243	4.2780
H5	2.8141	2.3436	2.1888	1.7467		1.0911	2.9945	2.3942	2.1954	4.1417	3.8544	3.2936	3.2275	3.1309	5.0688	4.4047
C6	2.2102	2.1780	1.5443	1.0911	1.0911		2.1880	2.2145	1.5400	3.4017	2.8233	2.4271	2.8676	2.4375	4.3396	3.6552
H7	3.7782	3.9046	3.1013	2.3361	2.9945	2.1880		1.7556	1.0928	3.8324	2.6791	2.8004	3.0116	2.1154	3.3704	2.4464
H8	4.2526	3.6682	3.3152	2.8614	2.3942	2.2145	1.7556		1.0903	4.2383	3.7613	3.3444	2.4182	2.1835	3.6806	2.8480
C9	3.3446	3.0499	2.4598	2.1790	2.1954	1.5400	1.0928	1.0903		3.3770	2.7024	2.3853	2.1586	1.5217	3.2305	2.3961
H10	2.6936	2.4395	2.2024	4.0658	4.1417	3.4017	3.8324	4.2383	3.3770		1.7690	1.0932	2.4725	2.2031	2.7699	2.9210
H11	2.4700	3.0579	2.1737	3.0832	3.8544	2.8233	2.6791	3.7613	2.7024	1.7690		1.0947	3.0359	2.1322	2.9192	2.6269
C12	2.1940	2.1539	1.5244	3.0469	3.2936	2.4271	2.8004	3.3444	2.3853	1.0932	1.0947		2.1498	1.5247	2.7047	2.4813
H13	3.7648	2.6604	2.7040	3.8666	3.2275	2.8676	3.0116	2.4182	2.1586	2.4725	3.0359	2.1498		1.1012	2.2943	2.0686
C14	3.3544	2.7851	2.3810	3.2501	3.1309	2.4375	2.1154	2.1835	1.5217	2.2031	2.1322	1.5247	1.1012		1.9411	1.4120
H15	4.8876	4.4102	4.0640	5.0243	5.0688	4.3396	3.3704	3.6806	3.2305	2.7699	2.9192	2.7047	2.2943	1.9411		0.9603
O16	4.5360	4.1552	3.6777	4.2780	4.4047	3.6552	2.4464	2.8480	2.3961	2.9210	2.6269	2.4813	2.0686	1.4120	0.9603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.667	H1	C3	C6	112.890
H1	C3	C12	113.011	H2	C3	C6	110.134
H2	C3	C12	109.612	C3	C6	H4	111.017
C3	C6	H5	111.141	C3	C6	C9	105.788
C3	C12	H10	113.550	C3	C12	H11	111.122
C3	C12	C14	102.686	H4	C6	H5	106.340
H4	C6	C9	110.662	H5	C6	C9	111.979
C6	C3	C12	104.542	C6	C9	H7	111.280
C6	C9	H8	113.589	C6	C9	C14	105.523
H7	C9	H8	107.059	H7	C9	C14	106.869
H8	C9	C14	112.383	C9	C14	C12	103.073
C9	C14	H13	109.731	C9	C14	O16	109.468
H10	C12	H11	107.904	H10	C12	C14	113.587
H11	C12	C14	107.852	C12	C14	H13	108.840
C12	C14	O16	115.274	H13	C14	O16	110.176
C14	O16	H15	108.309

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/6-311G*

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	0.225
2	H	0.220
3	C	-0.458
4	H	0.224
5	H	0.221
6	C	-0.427
7	H	0.235
8	H	0.225
9	C	-0.452
10	H	0.209
11	H	0.224
12	C	-0.454
13	H	0.191
14	C	-0.004
15	H	0.385
16	O	-0.565

	x	y	z	Total
	0.485	-1.271	0.850	1.604
CHELPG
AIM
ESP

	x	y	z
x	9.096	0.201	0.024
y	0.201	8.663	-0.087
z	0.024	-0.087	7.634

<r²>	164.564
(<r²>)^1/2	12.828

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)