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	hartrees
Energy at 0K	-270.296201
Energy at 298.15K	-270.305839
HF Energy	-270.008671
Nuclear repulsion energy	234.751378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3007	5.39
2	A	3127	2995	21.55
3	A	3062	2933	21.66
4	A	3058	2928	4.48
5	A	1820	1743	194.14
6	A	1497	1434	1.12
7	A	1435	1375	0.00
8	A	1346	1289	0.77
9	A	1307	1251	0.59
10	A	1223	1171	0.03
11	A	1177	1127	0.41
12	A	1044	1000	0.64
13	A	964	923	0.06
14	A	913	875	0.28
15	A	821	786	1.29
16	A	713	683	0.88
17	A	561	538	4.40
18	A	248	238	0.12
19	B	3141	3008	24.45
20	B	3131	2999	29.00
21	B	3066	2936	39.58
22	B	3057	2928	7.73
23	B	1481	1419	4.33
24	B	1437	1376	18.63
25	B	1343	1286	4.35
26	B	1300	1245	9.57
27	B	1252	1199	4.90
28	B	1168	1118	59.72
29	B	1159	1110	8.59
30	B	978	937	9.37
31	B	924	885	0.46
32	B	853	817	9.83
33	B	584	559	2.48
34	B	471	451	4.68
35	B	450	431	3.21
36	B	100	96	4.26

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.139
C2	0.000	0.000	0.926
C3	0.000	1.242	0.026
C4	0.000	-1.242	0.026
C5	0.313	0.705	-1.377
C6	-0.313	-0.705	-1.377
H7	-1.018	1.669	0.067
H8	1.018	-1.669	0.067
H9	0.689	2.007	0.410
H10	-0.689	-2.007	0.410
H11	-0.071	1.344	-2.186
H12	0.071	-1.344	-2.186
H13	1.406	0.624	-1.512
H14	-1.406	-0.624	-1.512

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2127	2.4508	2.4508	3.5998	3.5998	2.8485	2.8485	2.7365	2.7365	4.5289	4.5289	3.9612	3.9612
C2	1.2127		1.5337	1.5337	2.4292	2.4292	2.1353	2.1353	2.1835	2.1835	3.3902	3.3902	2.8823	2.8823
C3	2.4508	1.5337		2.4834	1.5344	2.4204	1.1049	3.0836	1.0990	3.3430	2.2149	3.4031	2.1729	2.7964
C4	2.4508	1.5337	2.4834		2.4204	1.5344	3.0836	1.1049	3.3430	1.0990	3.4031	2.2149	2.7964	2.1729
C5	3.5998	2.4292	1.5344	2.4204		1.5438	2.1879	2.8669	2.2430	3.3996	1.0993	2.2165	1.1035	2.1770
C6	3.5998	2.4292	2.4204	1.5344	1.5438		2.8669	2.1879	3.3996	2.2430	2.2165	1.0993	2.1770	1.1035
H7	2.8485	2.1353	1.1049	3.0836	2.1879	2.8669		3.9096	1.7736	3.7063	2.4652	3.9161	3.0755	2.8103
H8	2.8485	2.1353	3.0836	1.1049	2.8669	2.1879	3.9096		3.7063	1.7736	3.9161	2.4652	2.8103	3.0755
H9	2.7365	2.1835	1.0990	3.3430	2.2430	3.3996	1.7736	3.7063		4.2436	2.7848	4.2838	2.4744	3.8732
H10	2.7365	2.1835	3.3430	1.0990	3.3996	2.2430	3.7063	1.7736	4.2436		4.2838	2.7848	3.8732	2.4744
H11	4.5289	3.3902	2.2149	3.4031	1.0993	2.2165	2.4652	3.9161	2.7848	4.2838		2.6918	1.7753	2.4716
H12	4.5289	3.3902	3.4031	2.2149	2.2165	1.0993	3.9161	2.4652	4.2838	2.7848	2.6918		2.4716	1.7753
H13	3.9612	2.8823	2.1729	2.7964	1.1035	2.1770	3.0755	2.8103	2.4744	3.8732	1.7753	2.4716		3.0755
H14	3.9612	2.8823	2.7964	2.1729	2.1770	1.1035	2.8103	3.0755	3.8732	2.4744	2.4716	1.7753	3.0755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.942	O1	C2	C4	125.942
C2	C3	C5	104.701	C2	C3	H7	106.919
C2	C3	H9	110.995	C2	C4	C6	104.701
C2	C4	H8	106.919	C2	C4	H10	110.995
C3	C2	C4	108.117	C3	C5	C6	103.680
C3	C5	H11	113.451	C3	C5	H13	109.841
C4	C6	C5	103.680	C4	C6	H12	113.451
C4	C6	H14	109.841	C5	C3	H7	110.930
C5	C3	H9	115.820	C5	C6	H12	112.902
C5	C6	H14	109.522	C6	C4	H8	110.930
C6	C4	H10	115.820	C6	C5	H11	112.902
C6	C5	H13	109.522	H7	C3	H9	107.177
H8	C4	H10	107.177	H11	C5	H13	107.399
H12	C6	H14	107.399

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/cc-pVDZ

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	O	-0.203
2	C	0.039
3	C	-0.017
4	C	-0.017
5	C	-0.041
6	C	-0.041
7	H	0.051
8	H	0.051
9	H	0.040
10	H	0.040
11	H	0.020
12	H	0.020
13	H	0.027
14	H	0.027

	x	y	z
x	6.672	0.074	0.000
y	0.074	8.219	0.000
z	0.000	0.000	8.778

<r²>	153.610
(<r²>)^1/2	12.394

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)