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	hartrees
Energy at 0K	-50.088453
Energy at 298.15K	-50.100416
Nuclear repulsion energy	140.692311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3598	7.42
2	A	3172	3037	132.89
3	A	3152	3018	42.78
4	A	3142	3009	17.34
5	A	3127	2994	19.04
6	A	3105	2973	40.20
7	A	3089	2957	50.37
8	A	3079	2948	53.51
9	A	3073	2943	33.84
10	A	3034	2905	63.21
11	A	1523	1459	4.65
12	A	1504	1440	13.41
13	A	1501	1437	6.36
14	A	1494	1431	3.46
15	A	1412	1352	5.07
16	A	1367	1309	18.44
17	A	1343	1286	0.43
18	A	1332	1276	6.63
19	A	1315	1259	1.93
20	A	1300	1245	5.84
21	A	1276	1222	2.56
22	A	1252	1199	21.61
23	A	1197	1146	11.13
24	A	1195	1144	11.26
25	A	1182	1132	1.69
26	A	1109	1062	1.16
27	A	1099	1052	33.09
28	A	1064	1019	68.60
29	A	993	951	2.91
30	A	974	933	20.66
31	A	948	908	5.69
32	A	916	877	1.68
33	A	887	849	0.85
34	A	822	787	3.77
35	A	777	744	5.57
36	A	606	580	1.15
37	A	528	506	5.22
38	A	450	431	10.27
39	A	345	330	31.75
40	A	292	280	159.79
41	A	180	172	2.30
42	A	26	25	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	2.232	-1.313	-0.491
H2	1.710	-1.012	1.177
C3	1.487	-0.783	0.121
H4	1.917	0.995	-1.110
H5	2.148	1.272	0.621
C6	1.506	0.763	-0.115
H7	-0.365	1.563	-0.994
H8	-0.131	2.053	0.694
C9	0.016	1.228	-0.017
H10	-0.243	-2.184	0.201
H11	-0.129	-1.222	-1.302
C12	0.033	-1.199	-0.211
H13	-0.842	-0.129	1.481
C14	-0.791	-0.030	0.379
H15	-2.694	-0.663	0.108
O16	-2.139	0.097	-0.165

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7734	1.1004	2.4111	2.8153	2.2313	3.9079	4.2805	3.4046	2.7139	2.4984	2.2202	3.8394	3.3974	5.0046	4.6045
H2	1.7734		1.1035	3.0500	2.3906	2.2046	3.9561	3.6084	3.0515	2.4785	3.0941	2.1854	2.7175	2.8029	4.5453	4.2247
C3	1.1004	1.1035		2.2055	2.2159	1.5641	3.1901	3.3154	2.4950	2.2273	2.1973	1.5485	2.7750	2.4127	4.1822	3.7420
H4	2.4111	3.0500	2.2055		1.7682	1.1013	2.3547	2.9272	2.2049	4.0612	3.0235	3.0293	3.9484	3.2560	5.0489	4.2606
H5	2.8153	2.3906	2.2159	1.7682		1.1010	3.0016	2.4105	2.2256	4.2229	3.8862	3.3574	3.4114	3.2229	5.2387	4.5139
C6	2.2313	2.2046	1.5641	1.1013	1.1010		2.2172	2.2364	1.5641	3.4414	2.8327	2.4559	2.9760	2.4798	4.4409	3.7062
H7	3.9079	3.9561	3.1901	2.3547	3.0016	2.2172		1.7732	1.1011	3.9341	2.8117	2.8984	3.0359	2.1455	3.4041	2.4460
H8	4.2805	3.6084	3.3154	2.9272	2.4105	2.2364	1.7732		1.0995	4.2667	3.8355	3.3799	2.4261	2.2074	3.7794	2.9320
C9	3.4046	3.0515	2.4950	2.2049	2.2256	1.5641	1.1011	1.0995		3.4279	2.7700	2.4346	2.1958	1.5457	3.3062	2.4384
H10	2.7139	2.4785	2.2273	4.0612	4.2229	3.4414	3.9341	4.2667	3.4279		1.7879	1.1021	2.4938	2.2293	2.8853	2.9876
H11	2.4984	3.0941	2.1973	3.0235	3.8862	2.8327	2.8117	3.8355	2.7700	1.7879		1.1033	3.0743	2.1648	2.9796	2.6593
C12	2.2202	2.1854	1.5485	3.0293	3.3574	2.4559	2.8984	3.3799	2.4346	1.1021	1.1033		2.1850	1.5472	2.7968	2.5294
H13	3.8394	2.7175	2.7750	3.9484	3.4114	2.9760	3.0359	2.4261	2.1958	2.4938	3.0743	2.1850		1.1078	2.3667	2.1084
C14	3.3974	2.8029	2.4127	3.2560	3.2229	2.4798	2.1455	2.2074	1.5457	2.2293	2.1648	1.5472	1.1078		2.0236	1.4596
H15	5.0046	4.5453	4.1822	5.0489	5.2387	4.4409	3.4041	3.7794	3.3062	2.8853	2.9796	2.7968	2.3667	2.0236		0.9790
O16	4.6045	4.2247	3.7420	4.2606	4.5139	3.7062	2.4460	2.9320	2.4384	2.9876	2.6593	2.5294	2.1084	1.4596	0.9790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.160	H1	C3	C6	112.572
H1	C3	C12	112.806	H2	C3	C6	110.277
H2	C3	C12	109.856	C3	C6	H4	110.470
C3	C6	H5	111.308	C3	C6	C9	105.802
C3	C12	H10	113.277	C3	C12	H11	110.798
C3	C12	C14	102.410	H4	C6	H5	106.813
H4	C6	C9	110.426	H5	C6	C9	112.080
C6	C3	C12	104.187	C6	C9	H7	111.411
C6	C9	H8	113.041	C6	C9	C14	105.765
H7	C9	H8	107.379	H7	C9	C14	107.116
H8	C9	C14	112.024	C9	C14	C12	103.844
C9	C14	H13	110.600	C9	C14	O16	108.428
H10	C12	H11	108.326	H10	C12	C14	113.525
H11	C12	C14	108.354	C12	C14	H13	109.657
C12	C14	O16	114.506	H13	C14	O16	109.656
C14	O16	H15	110.616

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/CEP-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	0.173
2	H	0.116
3	C	-0.284
4	H	0.137
5	H	0.144
6	C	-0.298
7	H	0.144
8	H	0.165
9	C	-0.288
10	H	0.161
11	H	0.141
12	C	-0.214
13	H	0.140
14	C	-0.137
15	H	0.334
16	O	-0.433

	x	y	z	Total
	0.869	-1.475	1.030	1.998
CHELPG
AIM
ESP

	x	y	z
x	8.627	0.248	0.042
y	0.248	7.935	-0.143
z	0.042	-0.143	6.624

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)