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	hartrees
Energy at 0K	-271.557488
Energy at 298.15K	-271.569541
Nuclear repulsion energy	253.447678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3517	4.68
2	A	3158	3012	59.97
3	A	3145	2999	30.83
4	A	3131	2986	9.12
5	A	3122	2977	26.62
6	A	3093	2950	23.92
7	A	3086	2943	38.22
8	A	3077	2934	26.81
9	A	3071	2929	27.11
10	A	3011	2872	47.44
11	A	1559	1487	3.09
12	A	1540	1469	8.81
13	A	1536	1465	3.68
14	A	1527	1456	3.30
15	A	1443	1376	3.40
16	A	1392	1327	16.85
17	A	1362	1299	3.34
18	A	1360	1297	0.88
19	A	1337	1275	2.51
20	A	1328	1267	2.30
21	A	1297	1237	13.62
22	A	1283	1224	2.29
23	A	1228	1172	15.57
24	A	1221	1165	2.76
25	A	1205	1149	10.79
26	A	1115	1063	3.88
27	A	1093	1042	37.59
28	A	1067	1017	67.85
29	A	1009	962	0.44
30	A	1000	954	5.76
31	A	979	933	12.89
32	A	920	877	0.52
33	A	897	856	0.28
34	A	839	801	0.96
35	A	783	747	3.88
36	A	637	608	0.67
37	A	542	517	5.36
38	A	463	442	10.19
39	A	346	330	22.41
40	A	296	282	153.34
41	A	173	165	2.01
42	A	26	25	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-2.154	1.235	-0.684
H2	-1.816	1.133	1.036
C3	-1.482	0.787	0.052
H4	-2.082	-1.139	-0.848
H5	-1.954	-1.180	0.901
C6	-1.495	-0.769	-0.004
H7	0.266	-1.367	-1.164
H8	0.215	-2.111	0.435
C9	-0.018	-1.200	-0.119
H10	0.246	2.148	0.274
H11	0.201	1.258	-1.258
C12	-0.017	1.190	-0.186
H13	0.779	0.039	1.469
C14	0.778	0.005	0.369
H15	2.666	0.649	0.202
O16	2.130	-0.094	-0.129

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7563	1.0927	2.3806	2.8957	2.2168	3.5859	4.2502	3.2882	2.7403	2.4241	2.1944	3.8304	3.3490	4.9361	4.5194
H2	1.7563		1.0950	2.9637	2.3212	2.1913	3.9274	3.8744	3.1640	2.4202	3.0570	2.1750	2.8493	2.9056	4.5847	4.2929
C3	1.0927	1.0950		2.2088	2.1936	1.5572	3.0293	3.3807	2.4745	2.2104	2.1844	1.5380	2.7718	2.4123	4.1538	3.7224
H4	2.3806	2.9637	2.2088		1.7542	1.0929	2.3799	2.8049	2.1895	4.1805	3.3351	3.1818	3.8655	3.3114	5.1807	4.3980
H5	2.8957	2.3212	2.1936	1.7542		1.0941	3.0373	2.4055	2.1880	4.0375	3.9046	3.2478	3.0459	3.0245	5.0176	4.3488
C6	2.2168	2.1913	1.5572	1.0929	1.0941		2.1922	2.2177	1.5430	3.4078	2.9255	2.4607	2.8273	2.4296	4.4009	3.6890
H7	3.5859	3.9274	3.0293	2.3799	3.0373	2.1922		1.7647	1.0953	3.7977	2.6275	2.7525	3.0286	2.1198	3.4187	2.4825
H8	4.2502	3.8744	3.3807	2.8049	2.4055	2.2177	1.7647		1.0918	4.2622	3.7709	3.3677	2.4518	2.1912	3.6988	2.8379
C9	3.2882	3.1640	2.4745	2.1895	2.1880	1.5430	1.0953	1.0918		3.3812	2.7179	2.3914	2.1666	1.5246	3.2751	2.4156
H10	2.7403	2.4202	2.2104	4.1805	4.0375	3.4078	3.7977	4.2622	3.3812		1.7725	1.0944	2.4817	2.2095	2.8485	2.9562
H11	2.4241	3.0570	2.1844	3.3351	3.9046	2.9255	2.6275	3.7709	2.7179	1.7725		1.0960	3.0424	2.1324	2.9290	2.6118
C12	2.1944	2.1750	1.5380	3.1818	3.2478	2.4607	2.7525	3.3677	2.3914	1.0944	1.0960		2.1678	1.5310	2.7652	2.5026
H13	3.8304	2.8493	2.7718	3.8655	3.0459	2.8273	3.0286	2.4518	2.1666	2.4817	3.0424	2.1678		1.1009	2.3534	2.0965
C14	3.3490	2.9056	2.4123	3.3114	3.0245	2.4296	2.1198	2.1912	1.5246	2.2095	2.1324	1.5310	1.1009		2.0022	1.4442
H15	4.9361	4.5847	4.1538	5.1807	5.0176	4.4009	3.4187	3.6988	3.2751	2.8485	2.9290	2.7652	2.3534	2.0022		0.9743
O16	4.5194	4.2929	3.7224	4.3980	4.3488	3.6890	2.4825	2.8379	2.4156	2.9562	2.6118	2.5026	2.0965	1.4442	0.9743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.799	H1	C3	C6	112.372
H1	C3	C12	111.942	H2	C3	C6	110.207
H2	C3	C12	110.256	C3	C6	H4	111.719
C3	C6	H5	110.441	C3	C6	C9	105.915
C3	C12	H10	113.136	C3	C12	H11	110.948
C3	C12	C14	103.631	H4	C6	H5	106.663
H4	C6	C9	111.179	H5	C6	C9	110.997
C6	C3	C12	105.315	C6	C9	H7	111.251
C6	C9	H8	113.532	C6	C9	C14	104.747
H7	C9	H8	107.577	H7	C9	C14	106.874
H8	C9	C14	112.707	C9	C14	C12	103.006
C9	C14	H13	110.175	C9	C14	O16	108.887
H10	C12	H11	108.037	H10	C12	C14	113.574
H11	C12	C14	107.371	C12	C14	H13	109.832
C12	C14	O16	114.495	H13	C14	O16	110.196
C14	O16	H15	110.250

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/6-31G

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	0.157
2	H	0.155
3	C	-0.309
4	H	0.158
5	H	0.155
6	C	-0.309
7	H	0.175
8	H	0.160
9	C	-0.290
10	H	0.144
11	H	0.168
12	C	-0.313
13	H	0.141
14	C	0.063
15	H	0.363
16	O	-0.618

	x	y	z	Total
	-0.730	1.360	1.013	1.846
CHELPG
AIM
ESP

	x	y	z
x	8.480	0.255	-0.031
y	0.255	7.847	0.124
z	-0.031	0.124	7.090

<r²>	166.689
(<r²>)^1/2	12.911

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)