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	hartrees
Energy at 0K	-269.906424
Energy at 298.15K	-269.916134
HF Energy	-268.952939
Nuclear repulsion energy	235.854524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2994	5.27
2	A	3143	2980	22.76
3	A	3081	2920	18.83
4	A	3078	2918	4.69
5	A	1877	1779	203.24
6	A	1538	1458	0.89
7	A	1486	1409	0.13
8	A	1387	1315	0.14
9	A	1349	1279	0.79
10	A	1252	1187	0.00
11	A	1207	1144	0.65
12	A	1061	1006	0.61
13	A	989	937	0.10
14	A	922	874	0.33
15	A	840	796	1.08
16	A	732	694	0.85
17	A	573	544	4.00
18	A	242	229	0.10
19	B	3160	2995	30.18
20	B	3148	2984	32.44
21	B	3084	2924	38.81
22	B	3078	2918	9.62
23	B	1521	1442	4.07
24	B	1487	1410	15.27
25	B	1381	1309	1.19
26	B	1337	1267	11.27
27	B	1282	1215	1.93
28	B	1199	1137	43.76
29	B	1186	1124	13.75
30	B	993	941	9.67
31	B	948	899	0.42
32	B	868	823	6.72
33	B	591	560	1.80
34	B	484	459	7.81
35	B	456	433	2.72
36	B	91	86	4.75

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.124
C2	0.000	0.000	0.920
C3	0.000	1.240	0.029
C4	0.000	-1.240	0.029
C5	0.311	0.704	-1.372
C6	-0.311	-0.704	-1.372
H7	-1.006	1.672	0.068
H8	1.006	-1.672	0.068
H9	0.698	1.987	0.408
H10	-0.698	-1.987	0.408
H11	-0.078	1.337	-2.170
H12	0.078	-1.337	-2.170
H13	1.394	0.625	-1.508
H14	-1.394	-0.625	-1.508

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2038	2.4346	2.4346	3.5801	3.5801	2.8343	2.8343	2.7169	2.7169	4.4980	4.4980	3.9406	3.9406
C2	1.2038		1.5273	1.5273	2.4183	2.4183	2.1290	2.1290	2.1674	2.1674	3.3679	3.3679	2.8692	2.8692
C3	2.4346	1.5273		2.4810	1.5324	2.4173	1.0950	3.0814	1.0897	3.3235	2.2027	3.3891	2.1646	2.7908
C4	2.4346	1.5273	2.4810		2.4173	1.5324	3.0814	1.0950	3.3235	1.0897	3.3891	2.2027	2.7908	2.1646
C5	3.5801	2.4183	1.5324	2.4173		1.5404	2.1784	2.8642	2.2274	3.3807	1.0901	2.2042	1.0940	2.1668
C6	3.5801	2.4183	2.4173	1.5324	1.5404		2.8642	2.1784	3.3807	2.2274	2.2042	1.0901	2.1668	1.0940
H7	2.8343	2.1290	1.0950	3.0814	2.1784	2.8642		3.9021	1.7654	3.6873	2.4459	3.9036	3.0560	2.8132
H8	2.8343	2.1290	3.0814	1.0950	2.8642	2.1784	3.9021		3.6873	1.7654	3.9036	2.4459	2.8132	3.0560
H9	2.7169	2.1674	1.0897	3.3235	2.2274	3.3807	1.7654	3.6873		4.2118	2.7690	4.2515	2.4511	3.8562
H10	2.7169	2.1674	3.3235	1.0897	3.3807	2.2274	3.6873	1.7654	4.2118		4.2515	2.7690	3.8562	2.4511
H11	4.4980	3.3679	2.2027	3.3891	1.0901	2.2042	2.4459	3.9036	2.7690	4.2515		2.6786	1.7638	2.4537
H12	4.4980	3.3679	3.3891	2.2027	2.2042	1.0901	3.9036	2.4459	4.2515	2.7690	2.6786		2.4537	1.7638
H13	3.9406	2.8692	2.1646	2.7908	1.0940	2.1668	3.0560	2.8132	2.4511	3.8562	1.7638	2.4537		3.0557
H14	3.9406	2.8692	2.7908	2.1646	2.1668	1.0940	2.8132	3.0560	3.8562	2.4511	2.4537	1.7638	3.0557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.688	O1	C2	C4	125.688
C2	C3	C5	104.441	C2	C3	H7	107.414
C2	C3	H9	110.724	C2	C4	C6	104.441
C2	C4	H8	107.414	C2	C4	H10	110.724
C3	C2	C4	108.623	C3	C5	C6	103.755
C3	C5	H11	113.183	C3	C5	H13	109.888
C4	C6	C5	103.755	C4	C6	H12	113.183
C4	C6	H14	109.888	C5	C3	H7	110.921
C5	C3	H9	115.265	C5	C6	H12	112.729
C5	C6	H14	109.514	C6	C4	H8	110.921
C6	C4	H10	115.265	C6	C5	H11	112.729
C6	C5	H13	109.514	H7	C3	H9	107.821
H8	C4	H10	107.821	H11	C5	H13	107.720
H12	C6	H14	107.720

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCD/TZVP

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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)