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	hartrees
Energy at 0K	-270.570103
Energy at 298.15K	-270.579737
HF Energy	-270.570103
Nuclear repulsion energy	236.110138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2995	4.96
2	A	3100	2981	21.60
3	A	3042	2925	24.69
4	A	3035	2918	1.56
5	A	1834	1764	244.33
6	A	1504	1446	2.02
7	A	1443	1387	0.00
8	A	1339	1288	0.08
9	A	1304	1254	2.13
10	A	1218	1171	0.16
11	A	1177	1132	0.33
12	A	1045	1005	0.70
13	A	958	921	0.21
14	A	908	873	0.50
15	A	816	784	1.89
16	A	710	683	1.00
17	A	567	546	5.61
18	A	229	220	0.13
19	B	3115	2995	20.72
20	B	3105	2986	28.56
21	B	3048	2931	37.56
22	B	3035	2919	4.56
23	B	1491	1434	5.31
24	B	1442	1386	21.14
25	B	1342	1291	2.65
26	B	1295	1245	7.59
27	B	1254	1206	3.52
28	B	1166	1121	20.41
29	B	1157	1112	57.96
30	B	979	941	10.19
31	B	924	888	0.61
32	B	844	812	11.04
33	B	586	564	2.63
34	B	474	456	5.45
35	B	452	435	2.56
36	B	105	101	4.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.125
C2	0.000	0.000	0.922
C3	0.000	1.235	0.029
C4	0.000	-1.235	0.029
C5	0.297	0.709	-1.373
C6	-0.297	-0.709	-1.373
H7	-1.005	1.667	0.085
H8	1.005	-1.667	0.085
H9	0.691	1.988	0.408
H10	-0.691	-1.988	0.408
H11	-0.112	1.337	-2.165
H12	0.112	-1.337	-2.165
H13	1.378	0.655	-1.530
H14	-1.378	-0.655	-1.530

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2030	2.4322	2.4322	3.5815	3.5815	2.8195	2.8195	2.7161	2.7161	4.4943	4.4943	3.9604	3.9604
C2	1.2030		1.5235	1.5235	2.4204	2.4204	2.1190	2.1190	2.1663	2.1663	3.3654	3.3654	2.8878	2.8878
C3	2.4322	1.5235		2.4693	1.5271	2.4151	1.0958	3.0716	1.0897	3.3173	2.1992	3.3819	2.1600	2.8111
C4	2.4322	1.5235	2.4693		2.4151	1.5271	3.0716	1.0958	3.3173	1.0897	3.3819	2.1992	2.8111	2.1600
C5	3.5815	2.4204	1.5271	2.4151		1.5372	2.1777	2.8765	2.2276	3.3793	1.0900	2.2009	1.0936	2.1662
C6	3.5815	2.4204	2.4151	1.5271	1.5372		2.8765	2.1777	3.3793	2.2276	2.2009	1.0900	2.1662	1.0936
H7	2.8195	2.1190	1.0958	3.0716	2.1777	2.8765		3.8937	1.7560	3.6826	2.4432	3.9159	3.0518	2.8534
H8	2.8195	2.1190	3.0716	1.0958	2.8765	2.1777	3.8937		3.6826	1.7560	3.9159	2.4432	2.8534	3.0518
H9	2.7161	2.1663	1.0897	3.3173	2.2276	3.3793	1.7560	3.6826		4.2088	2.7724	4.2430	2.4498	3.8757
H10	2.7161	2.1663	3.3173	1.0897	3.3793	2.2276	3.6826	1.7560	4.2088		4.2430	2.7724	3.8757	2.4498
H11	4.4943	3.3654	2.1992	3.3819	1.0900	2.2009	2.4432	3.9159	2.7724	4.2430		2.6825	1.7575	2.4441
H12	4.4943	3.3654	3.3819	2.1992	2.2009	1.0900	3.9159	2.4432	4.2430	2.7724	2.6825		2.4441	1.7575
H13	3.9604	2.8878	2.1600	2.8111	1.0936	2.1662	3.0518	2.8534	2.4498	3.8757	1.7575	2.4441		3.0522
H14	3.9604	2.8878	2.8111	2.1600	2.1662	1.0936	2.8534	3.0518	3.8757	2.4498	2.4441	1.7575	3.0522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.864	O1	C2	C4	125.864
C2	C3	C5	105.012	C2	C3	H7	106.854
C2	C3	H9	110.893	C2	C4	C6	105.012
C2	C4	H8	106.854	C2	C4	H10	110.893
C3	C2	C4	108.273	C3	C5	C6	104.023
C3	C5	H11	113.293	C3	C5	H13	109.915
C4	C6	C5	104.023	C4	C6	H12	113.293
C4	C6	H14	109.915	C5	C3	H7	111.187
C5	C3	H9	115.690	C5	C6	H12	112.695
C5	C6	H14	109.703	C6	C4	H8	111.187
C6	C4	H10	115.690	C6	C5	H11	112.695
C6	C5	H13	109.703	H7	C3	H9	106.919
H8	C4	H10	106.919	H11	C5	H13	107.196
H12	C6	H14	107.196

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3PW91/cc-pVTZ

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	-0.271
2	C	0.192
3	C	-0.176
4	C	-0.176
5	C	-0.168
6	C	-0.168
7	H	0.102
8	H	0.102
9	H	0.103
10	H	0.103
11	H	0.091
12	H	0.091
13	H	0.087
14	H	0.087

	x	y	z
x	7.096	0.090	0.000
y	0.090	8.864	0.000
z	0.000	0.000	9.484

<r²>	152.119
(<r²>)^1/2	12.334

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)