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	hartrees
Energy at 0K	-270.683513
Energy at 298.15K	-270.693129
HF Energy	-270.683513
Nuclear repulsion energy	235.528462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2986	5.93
2	A	3090	2974	24.02
3	A	3034	2920	24.61
4	A	3027	2913	1.20
5	A	1813	1745	253.01
6	A	1514	1457	1.66
7	A	1454	1400	0.02
8	A	1344	1294	0.13
9	A	1309	1260	1.67
10	A	1223	1177	0.09
11	A	1176	1132	0.50
12	A	1035	996	0.58
13	A	966	930	0.11
14	A	896	863	0.37
15	A	810	780	2.09
16	A	710	683	1.38
17	A	571	549	5.31
18	A	229	221	0.12
19	B	3103	2987	24.52
20	B	3094	2978	30.43
21	B	3041	2927	40.52
22	B	3027	2914	5.45
23	B	1502	1445	4.53
24	B	1453	1398	19.79
25	B	1349	1298	2.36
26	B	1299	1251	4.99
27	B	1258	1211	1.28
28	B	1170	1126	2.00
29	B	1149	1106	74.86
30	B	971	935	9.67
31	B	928	893	0.83
32	B	843	812	10.61
33	B	590	568	2.55
34	B	474	456	4.89
35	B	454	437	3.32
36	B	104	100	5.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.130
C2	0.000	0.000	0.928
C3	0.000	1.240	0.032
C4	0.000	-1.240	0.032
C5	0.295	0.713	-1.380
C6	-0.295	-0.713	-1.380
H7	-1.001	1.679	0.087
H8	1.001	-1.679	0.087
H9	0.699	1.986	0.406
H10	-0.699	-1.986	0.406
H11	-0.120	1.339	-2.168
H12	0.120	-1.339	-2.168
H13	1.375	0.664	-1.539
H14	-1.375	-0.664	-1.539

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2016	2.4370	2.4370	3.5932	3.5932	2.8272	2.8272	2.7209	2.7209	4.5032	4.5032	3.9734	3.9734
C2	1.2016		1.5299	1.5299	2.4333	2.4333	2.1277	2.1277	2.1692	2.1692	3.3755	3.3755	2.9010	2.9010
C3	2.4370	1.5299		2.4795	1.5351	2.4272	1.0942	3.0857	1.0889	3.3218	2.2053	3.3917	2.1653	2.8247
C4	2.4370	1.5299	2.4795		2.4272	1.5351	3.0857	1.0942	3.3218	1.0889	3.3917	2.2053	2.8247	2.1653
C5	3.5932	2.4333	1.5351	2.4272		1.5430	2.1823	2.8926	2.2301	3.3854	1.0891	2.2052	1.0924	2.1699
C6	3.5932	2.4333	2.4272	1.5351	1.5430		2.8926	2.1823	3.3854	2.2301	2.2052	1.0891	2.1699	1.0924
H7	2.8272	2.1277	1.0942	3.0857	2.1823	2.8926		3.9086	1.7565	3.6910	2.4446	3.9302	3.0523	2.8754
H8	2.8272	2.1277	3.0857	1.0942	2.8926	2.1823	3.9086		3.6910	1.7565	3.9302	2.4446	2.8754	3.0523
H9	2.7209	2.1692	1.0889	3.3218	2.2301	3.3854	1.7565	3.6910		4.2109	2.7777	4.2449	2.4472	3.8863
H10	2.7209	2.1692	3.3218	1.0889	3.3854	2.2301	3.6910	1.7565	4.2109		4.2449	2.7777	3.8863	2.4472
H11	4.5032	3.3755	2.2053	3.3917	1.0891	2.2052	2.4446	3.9302	2.7777	4.2449		2.6889	1.7567	2.4458
H12	4.5032	3.3755	3.3917	2.2053	2.2052	1.0891	3.9302	2.4446	4.2449	2.7777	2.6889		2.4458	1.7567
H13	3.9734	2.9010	2.1653	2.8247	1.0924	2.1699	3.0523	2.8754	2.4472	3.8863	1.7567	2.4458		3.0531
H14	3.9734	2.9010	2.8247	2.1653	2.1699	1.0924	2.8754	3.0523	3.8863	2.4472	2.4458	1.7567	3.0531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.870	O1	C2	C4	125.870
C2	C3	C5	105.101	C2	C3	H7	107.191
C2	C3	H9	110.727	C2	C4	C6	105.101
C2	C4	H8	107.191	C2	C4	H10	110.727
C3	C2	C4	108.260	C3	C5	C6	104.099
C3	C5	H11	113.262	C3	C5	H13	109.842
C4	C6	C5	104.099	C4	C6	H12	113.262
C4	C6	H14	109.842	C5	C3	H7	111.090
C5	C3	H9	115.345	C5	C6	H12	112.680
C5	C6	H14	109.661	C6	C4	H8	111.090
C6	C4	H10	115.345	C6	C5	H11	112.680
C6	C5	H13	109.661	H7	C3	H9	107.143
H8	C4	H10	107.143	H11	C5	H13	107.275
H12	C6	H14	107.275

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/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	-0.274
2	C	0.131
3	C	-0.110
4	C	-0.110
5	C	-0.138
6	C	-0.138
7	H	0.084
8	H	0.084
9	H	0.087
10	H	0.087
11	H	0.073
12	H	0.073
13	H	0.074
14	H	0.074

	x	y	z
x	7.267	0.090	0.000
y	0.090	9.071	0.000
z	0.000	0.000	9.750

<r²>	153.215
(<r²>)^1/2	12.378

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)