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	hartrees
Energy at 0K	-270.636637
Energy at 298.15K	-270.646230
HF Energy	-270.636637
Nuclear repulsion energy	235.003912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	2996	8.45
2	A	3089	2984	28.77
3	A	3032	2930	27.81
4	A	3025	2923	3.09
5	A	1828	1766	241.32
6	A	1525	1473	2.23
7	A	1467	1418	0.00
8	A	1350	1305	0.14
9	A	1316	1271	1.93
10	A	1229	1188	0.03
11	A	1181	1141	0.47
12	A	1035	1000	0.74
13	A	973	940	0.25
14	A	897	867	0.44
15	A	810	782	1.22
16	A	709	686	1.24
17	A	568	549	5.09
18	A	230	222	0.11
19	B	3102	2997	40.64
20	B	3093	2988	37.52
21	B	3039	2937	48.12
22	B	3025	2923	10.03
23	B	1511	1460	5.80
24	B	1467	1418	21.19
25	B	1350	1304	1.92
26	B	1308	1264	5.21
27	B	1263	1221	1.80
28	B	1179	1139	1.28
29	B	1147	1108	80.06
30	B	972	939	12.90
31	B	931	900	1.01
32	B	844	815	11.31
33	B	589	569	2.75
34	B	471	455	3.90
35	B	452	436	4.20
36	B	96	93	4.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.134
C2	0.000	0.000	0.929
C3	0.000	1.242	0.031
C4	0.000	-1.242	0.031
C5	0.295	0.715	-1.381
C6	-0.295	-0.715	-1.381
H7	-1.002	1.685	0.088
H8	1.002	-1.685	0.088
H9	0.698	1.992	0.408
H10	-0.698	-1.992	0.408
H11	-0.123	1.342	-2.172
H12	0.123	-1.342	-2.172
H13	1.377	0.668	-1.545
H14	-1.377	-0.668	-1.545

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2043	2.4424	2.4424	3.5987	3.5987	2.8335	2.8335	2.7270	2.7270	4.5112	4.5112	3.9839	3.9839
C2	1.2043		1.5331	1.5331	2.4363	2.4363	2.1337	2.1337	2.1746	2.1746	3.3810	3.3810	2.9091	2.9091
C3	2.4424	1.5331		2.4842	1.5356	2.4308	1.0976	3.0949	1.0918	3.3303	2.2081	3.3972	2.1695	2.8333
C4	2.4424	1.5331	2.4842		2.4308	1.5356	3.0949	1.0976	3.3303	1.0918	3.3972	2.2081	2.8333	2.1695
C5	3.5987	2.4363	1.5356	2.4308		1.5462	2.1872	2.9018	2.2347	3.3930	1.0919	2.2097	1.0955	2.1759
C6	3.5987	2.4363	2.4308	1.5356	1.5462		2.9018	2.1872	3.3930	2.2347	2.2097	1.0919	2.1759	1.0955
H7	2.8335	2.1337	1.0976	3.0949	2.1872	2.9018		3.9220	1.7570	3.7042	2.4495	3.9415	3.0598	2.8891
H8	2.8335	2.1337	3.0949	1.0976	2.9018	2.1872	3.9220		3.7042	1.7570	3.9415	2.4495	2.8891	3.0598
H9	2.7270	2.1746	1.0918	3.3303	2.2347	3.3930	1.7570	3.7042		4.2222	2.7837	4.2542	2.4545	3.8981
H10	2.7270	2.1746	3.3303	1.0918	3.3930	2.2347	3.7042	1.7570	4.2222		4.2542	2.7837	3.8981	2.4545
H11	4.5112	3.3810	2.2081	3.3972	1.0919	2.2097	2.4495	3.9415	2.7837	4.2542		2.6942	1.7593	2.4509
H12	4.5112	3.3810	3.3972	2.2081	2.2097	1.0919	3.9415	2.4495	4.2542	2.7837	2.6942		2.4509	1.7593
H13	3.9839	2.9091	2.1695	2.8333	1.0955	2.1759	3.0598	2.8891	2.4545	3.8981	1.7593	2.4509		3.0613
H14	3.9839	2.9091	2.8333	2.1695	2.1759	1.0955	2.8891	3.0598	3.8981	2.4545	2.4509	1.7593	3.0613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.885	O1	C2	C4	125.885
C2	C3	C5	105.106	C2	C3	H7	107.245
C2	C3	H9	110.762	C2	C4	C6	105.106
C2	C4	H8	107.245	C2	C4	H10	110.762
C3	C2	C4	108.230	C3	C5	C6	104.141
C3	C5	H11	113.278	C3	C5	H13	109.960
C4	C6	C5	104.141	C4	C6	H12	113.278
C4	C6	H14	109.960	C5	C3	H7	111.243
C5	C3	H9	115.508	C5	C6	H12	112.640
C5	C6	H14	109.732	C6	C4	H8	111.243
C6	C4	H10	115.508	C6	C5	H11	112.640
C6	C5	H13	109.732	H7	C3	H9	106.743
H8	C4	H10	106.743	H11	C5	H13	107.085
H12	C6	H14	107.085

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.294
2	C	0.317
3	C	-0.488
4	C	-0.488
5	C	-0.422
6	C	-0.422
7	H	0.233
8	H	0.233
9	H	0.237
10	H	0.237
11	H	0.217
12	H	0.217
13	H	0.211
14	H	0.211

	x	y	z
x	6.758	0.065	0.000
y	0.065	8.446	0.000
z	0.000	0.000	8.943

<r²>	153.737
(<r²>)^1/2	12.399

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)