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	hartrees
Energy at 0K	-268.969946
Energy at 298.15K	-268.979894
HF Energy	-268.969946
Nuclear repulsion energy	237.195425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	2941	5.13
2	A	3226	2924	38.36
3	A	3171	2874	18.16
4	A	3163	2867	9.20
5	A	2005	1818	337.40
6	A	1635	1482	0.86
7	A	1577	1430	0.26
8	A	1467	1329	0.30
9	A	1431	1297	0.00
10	A	1328	1203	0.04
11	A	1283	1163	2.29
12	A	1096	993	0.25
13	A	1044	947	0.02
14	A	950	861	0.19
15	A	877	795	0.98
16	A	764	692	0.26
17	A	607	550	6.10
18	A	253	230	0.06
19	B	3246	2942	39.93
20	B	3229	2927	51.90
21	B	3173	2876	47.44
22	B	3167	2871	17.35
23	B	1618	1467	3.80
24	B	1578	1430	18.06
25	B	1465	1328	2.01
26	B	1425	1291	9.13
27	B	1365	1237	0.52
28	B	1276	1156	13.68
29	B	1265	1147	50.90
30	B	1030	934	8.00
31	B	995	902	1.67
32	B	912	827	6.87
33	B	628	569	3.06
34	B	512	464	8.63
35	B	490	444	6.74
36	B	101	91	6.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.103
C2	0.000	0.000	0.920
C3	0.000	1.236	0.035
C4	0.000	-1.236	0.035
C5	0.301	0.707	-1.368
C6	-0.301	-0.707	-1.368
H7	-0.995	1.667	0.087
H8	0.995	-1.667	0.087
H9	0.695	1.975	0.407
H10	-0.695	-1.975	0.407
H11	-0.101	1.333	-2.152
H12	0.101	-1.333	-2.152
H13	1.374	0.647	-1.519
H14	-1.374	-0.647	-1.519

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1827	2.4087	2.4087	3.5555	3.5555	2.7988	2.7988	2.6941	2.6941	4.4606	4.4606	3.9278	3.9278
C2	1.1827		1.5198	1.5198	2.4144	2.4144	2.1127	2.1127	2.1555	2.1555	3.3511	3.3511	2.8738	2.8738
C3	2.4087	1.5198		2.4711	1.5301	2.4154	1.0858	3.0689	1.0806	3.3058	2.1924	3.3755	2.1567	2.8017
C4	2.4087	1.5198	2.4711		2.4154	1.5301	3.0689	1.0858	3.3058	1.0806	3.3755	2.1924	2.8017	2.1567
C5	3.5555	2.4144	1.5301	2.4154		1.5366	2.1729	2.8696	2.2174	3.3670	1.0811	2.1943	1.0850	2.1593
C6	3.5555	2.4144	2.4154	1.5301	1.5366		2.8696	2.1729	3.3670	2.2174	2.1943	1.0811	2.1593	1.0850
H7	2.7988	2.1127	1.0858	3.0689	2.1729	2.8696		3.8829	1.7472	3.6683	2.4344	3.9010	3.0387	2.8424
H8	2.7988	2.1127	3.0689	1.0858	2.8696	2.1729	3.8829		3.6683	1.7472	3.9010	2.4344	2.8424	3.0387
H9	2.6941	2.1555	1.0806	3.3058	2.2174	3.3670	1.7472	3.6683		4.1871	2.7566	4.2246	2.4365	3.8558
H10	2.6941	2.1555	3.3058	1.0806	3.3670	2.2174	3.6683	1.7472	4.1871		4.2246	2.7566	3.8558	2.4365
H11	4.4606	3.3511	2.1924	3.3755	1.0811	2.1943	2.4344	3.9010	2.7566	4.2246		2.6735	1.7458	2.4375
H12	4.4606	3.3511	3.3755	2.1924	2.1943	1.0811	3.9010	2.4344	4.2246	2.7566	2.6735		2.4375	1.7458
H13	3.9278	2.8738	2.1567	2.8017	1.0850	2.1593	3.0387	2.8424	2.4365	3.8558	1.7458	2.4375		3.0377
H14	3.9278	2.8738	2.8017	2.1567	2.1593	1.0850	2.8424	3.0387	3.8558	2.4365	2.4375	1.7458	3.0377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.613	O1	C2	C4	125.613
C2	C3	C5	104.672	C2	C3	H7	107.175
C2	C3	H9	110.841	C2	C4	C6	104.672
C2	C4	H8	107.175	C2	C4	H10	110.841
C3	C2	C4	108.774	C3	C5	C6	103.928
C3	C5	H11	113.072	C3	C5	H13	109.951
C4	C6	C5	103.928	C4	C6	H12	113.072
C4	C6	H14	109.951	C5	C3	H7	111.193
C5	C3	H9	115.198	C5	C6	H12	112.752
C5	C6	H14	109.707	C6	C4	H8	111.193
C6	C4	H10	115.198	C6	C5	H11	112.752
C6	C5	H13	109.707	H7	C3	H9	107.511
H8	C4	H10	107.511	H11	C5	H13	107.409
H12	C6	H14	107.409

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/Def2TZVPP

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	-0.415
2	C	0.267
3	C	-0.076
4	C	-0.076
5	C	-0.088
6	C	-0.088
7	H	0.063
8	H	0.063
9	H	0.074
10	H	0.074
11	H	0.053
12	H	0.053
13	H	0.048
14	H	0.048

	x	y	z
x	6.853	0.086	0.000
y	0.086	8.253	0.000
z	0.000	0.000	9.021

<r²>	151.340
(<r²>)^1/2	12.302

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)