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	hartrees
Energy at 0K	-270.534656
Energy at 298.15K	-270.544326
HF Energy	-270.534656
Nuclear repulsion energy	236.940724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3009	5.36
2	A	3132	2997	22.14
3	A	3068	2936	23.60
4	A	3061	2930	0.95
5	A	1856	1776	266.69
6	A	1512	1447	2.10
7	A	1451	1388	0.04
8	A	1351	1293	0.03
9	A	1316	1259	2.80
10	A	1226	1173	0.16
11	A	1188	1137	0.28
12	A	1054	1009	0.91
13	A	964	923	0.34
14	A	922	882	0.54
15	A	825	789	1.42
16	A	718	687	0.90
17	A	565	540	5.76
18	A	237	227	0.17
19	B	3146	3010	20.04
20	B	3136	3001	29.04
21	B	3074	2942	39.07
22	B	3062	2930	3.97
23	B	1498	1434	6.25
24	B	1451	1388	22.52
25	B	1351	1293	1.80
26	B	1306	1250	11.20
27	B	1264	1210	3.94
28	B	1176	1125	41.87
29	B	1169	1118	31.59
30	B	989	946	10.99
31	B	929	889	0.70
32	B	853	816	11.41
33	B	583	557	2.58
34	B	481	460	6.68
35	B	452	432	2.04
36	B	108	103	5.39

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.117
C2	0.000	0.000	0.917
C3	0.000	1.231	0.027
C4	0.000	-1.231	0.027
C5	0.311	0.700	-1.366
C6	-0.311	-0.700	-1.366
H7	-1.007	1.654	0.069
H8	1.007	-1.654	0.069
H9	0.682	1.987	0.409
H10	-0.682	-1.987	0.409
H11	-0.072	1.332	-2.164
H12	0.072	-1.332	-2.164
H13	1.391	0.621	-1.501
H14	-1.391	-0.621	-1.501

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2008	2.4260	2.4260	3.5664	3.5664	2.8187	2.8187	2.7074	2.7074	4.4842	4.4842	3.9263	3.9263
C2	1.2008		1.5187	1.5187	2.4074	2.4074	2.1138	2.1138	2.1608	2.1608	3.3568	3.3568	2.8578	2.8578
C3	2.4260	1.5187		2.4614	1.5224	2.4006	1.0936	3.0558	1.0875	3.3109	2.1940	3.3723	2.1543	2.7748
C4	2.4260	1.5187	2.4614		2.4006	1.5224	3.0558	1.0936	3.3109	1.0875	3.3723	2.1940	2.7748	2.1543
C5	3.5664	2.4074	1.5224	2.4006		1.5313	2.1696	2.8434	2.2236	3.3694	1.0877	2.1962	1.0916	2.1584
C6	3.5664	2.4074	2.4006	1.5224	1.5313		2.8434	2.1696	3.3694	2.2236	2.1962	1.0877	2.1584	1.0916
H7	2.8187	2.1138	1.0936	3.0558	2.1696	2.8434		3.8732	1.7551	3.6708	2.4422	3.8819	3.0472	2.7911
H8	2.8187	2.1138	3.0558	1.0936	2.8434	2.1696	3.8732		3.6708	1.7551	3.8819	2.4422	2.7911	3.0472
H9	2.7074	2.1608	1.0875	3.3109	2.2236	3.3694	1.7551	3.6708		4.2008	2.7597	4.2435	2.4529	3.8403
H10	2.7074	2.1608	3.3109	1.0875	3.3694	2.2236	3.6708	1.7551	4.2008		4.2435	2.7597	3.8403	2.4529
H11	4.4842	3.3568	2.1940	3.3723	1.0877	2.1962	2.4422	3.8819	2.7597	4.2435		2.6687	1.7563	2.4485
H12	4.4842	3.3568	3.3723	2.1940	2.1962	1.0877	3.8819	2.4422	4.2435	2.7597	2.6687		2.4485	1.7563
H13	3.9263	2.8578	2.1543	2.7748	1.0916	2.1584	3.0472	2.7911	2.4529	3.8403	1.7563	2.4485		3.0467
H14	3.9263	2.8578	2.7748	2.1543	2.1584	1.0916	2.7911	3.0472	3.8403	2.4529	2.4485	1.7563	3.0467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.867	O1	C2	C4	125.867
C2	C3	C5	104.677	C2	C3	H7	106.908
C2	C3	H9	110.931	C2	C4	C6	104.677
C2	C4	H8	106.908	C2	C4	H10	110.931
C3	C2	C4	108.266	C3	C5	C6	103.646
C3	C5	H11	113.351	C3	C5	H13	109.913
C4	C6	C5	103.646	C4	C6	H12	113.351
C4	C6	H14	109.913	C5	C3	H7	111.008
C5	C3	H9	115.852	C5	C6	H12	112.881
C5	C6	H14	109.616	C6	C4	H8	111.008
C6	C4	H10	115.852	C6	C5	H11	112.881
C6	C5	H13	109.616	H7	C3	H9	107.162
H8	C4	H10	107.162	H11	C5	H13	107.397
H12	C6	H14	107.397

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B1B95/TZVP

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	-0.261
2	C	0.131
3	C	-0.267
4	C	-0.267
5	C	-0.268
6	C	-0.268
7	H	0.159
8	H	0.159
9	H	0.158
10	H	0.158
11	H	0.143
12	H	0.143
13	H	0.141
14	H	0.141

	x	y	z
x	7.042	0.066	0.000
y	0.066	8.677	0.000
z	0.000	0.000	9.410

<r²>	151.151
(<r²>)^1/2	12.294

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)