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	hartrees
Energy at 0K	-268.700082
Energy at 298.15K	-268.709723
HF Energy	-268.506420
Nuclear repulsion energy	233.225811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3158	8.44
2	A	3151	3151	10.25
3	A	3093	3093	16.78
4	A	3080	3080	5.31
5	A	1736	1736	118.33
6	A	1577	1577	1.55
7	A	1527	1527	0.19
8	A	1389	1389	0.03
9	A	1350	1350	5.82
10	A	1273	1273	0.00
11	A	1200	1200	0.04
12	A	1043	1043	1.17
13	A	1018	1018	0.20
14	A	895	895	0.51
15	A	815	815	0.07
16	A	708	708	1.56
17	A	569	569	3.89
18	A	239	239	0.05
19	B	3164	3164	27.34
20	B	3152	3152	14.50
21	B	3098	3098	26.27
22	B	3079	3079	5.64
23	B	1569	1569	6.77
24	B	1527	1527	21.66
25	B	1389	1389	0.33
26	B	1354	1354	0.86
27	B	1296	1296	0.16
28	B	1221	1221	0.12
29	B	1120	1120	74.79
30	B	981	981	16.41
31	B	956	956	4.53
32	B	859	859	17.85
33	B	593	593	2.82
34	B	478	478	0.26
35	B	446	446	5.88
36	B	94	94	4.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.165
C2	0.000	0.000	0.932
C3	0.000	1.251	0.023
C4	0.000	-1.251	0.023
C5	0.316	0.713	-1.390
C6	-0.316	-0.713	-1.390
H7	-1.008	1.684	0.051
H8	1.008	-1.684	0.051
H9	0.703	1.997	0.398
H10	-0.703	-1.997	0.398
H11	-0.083	1.346	-2.183
H12	0.083	-1.346	-2.183
H13	1.399	0.628	-1.521
H14	-1.399	-0.628	-1.521

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2332	2.4804	2.4804	3.6399	3.6399	2.8844	2.8844	2.7580	2.7580	4.5530	4.5530	3.9930	3.9930
C2	1.2332		1.5461	1.5461	2.4496	2.4496	2.1510	2.1510	2.1836	2.1836	3.3949	3.3949	2.8934	2.8934
C3	2.4804	1.5461		2.5018	1.5452	2.4399	1.0972	3.1030	1.0914	3.3443	2.2104	3.4089	2.1755	2.8060
C4	2.4804	1.5461	2.5018		2.4399	1.5452	3.1030	1.0972	3.3443	1.0914	3.4089	2.2104	2.8060	2.1755
C5	3.6399	2.4496	1.5452	2.4399		1.5591	2.1848	2.8806	2.2353	3.4026	1.0909	2.2184	1.0945	2.1810
C6	3.6399	2.4496	2.4399	1.5452	1.5591		2.8806	2.1848	3.4026	2.2353	2.2184	1.0909	2.1810	1.0945
H7	2.8844	2.1510	1.0972	3.1030	2.1848	2.8806		3.9246	1.7734	3.7097	2.4417	3.9196	3.0632	2.8229
H8	2.8844	2.1510	3.1030	1.0972	2.8806	2.1848	3.9246		3.7097	1.7734	3.9196	2.4417	2.8229	3.0632
H9	2.7580	2.1836	1.0914	3.3443	2.2353	3.4026	1.7734	3.7097		4.2344	2.7758	4.2689	2.4584	3.8720
H10	2.7580	2.1836	3.3443	1.0914	3.4026	2.2353	3.7097	1.7734	4.2344		4.2689	2.7758	3.8720	2.4584
H11	4.5530	3.3949	2.2104	3.4089	1.0909	2.2184	2.4417	3.9196	2.7758	4.2689		2.6972	1.7757	2.4629
H12	4.5530	3.3949	3.4089	2.2104	2.2184	1.0909	3.9196	2.4417	4.2689	2.7758	2.6972		2.4629	1.7757
H13	3.9930	2.8934	2.1755	2.8060	1.0945	2.1810	3.0632	2.8229	2.4584	3.8720	1.7757	2.4629		3.0675
H14	3.9930	2.8934	2.8060	2.1755	2.1810	1.0945	2.8229	3.0632	3.8720	2.4584	2.4629	1.7757	3.0675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.997	O1	C2	C4	125.997
C2	C3	C5	104.821	C2	C3	H7	107.710
C2	C3	H9	110.582	C2	C4	C6	104.821
C2	C4	H8	107.710	C2	C4	H10	110.582
C3	C2	C4	108.005	C3	C5	C6	103.622
C3	C5	H11	112.827	C3	C5	H13	109.825
C4	C6	C5	103.622	C4	C6	H12	112.827
C4	C6	H14	109.825	C5	C3	H7	110.398
C5	C3	H9	114.859	C5	C6	H12	112.473
C5	C6	H14	109.299	C6	C4	H8	110.398
C6	C4	H10	114.859	C6	C5	H11	112.473
C6	C5	H13	109.299	H7	C3	H9	108.245
H8	C4	H10	108.245	H11	C5	H13	108.683
H12	C6	H14	108.683

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/3-21G*

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	-0.445
2	C	0.457
3	C	-0.468
4	C	-0.468
5	C	-0.389
6	C	-0.389
7	H	0.228
8	H	0.228
9	H	0.225
10	H	0.225
11	H	0.200
12	H	0.200
13	H	0.199
14	H	0.199

	x	y	z
x	5.928	0.030	0.000
y	0.030	7.205	0.000
z	0.000	0.000	7.928

<r²>	155.472
(<r²>)^1/2	12.469

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)