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	hartrees
Energy at 0K	-270.544512
Energy at 298.15K	-270.554139
HF Energy	-270.544512
Nuclear repulsion energy	235.744911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3002	5.70
2	A	3103	2989	21.95
3	A	3043	2930	25.73
4	A	3036	2924	1.89
5	A	1843	1775	247.06
6	A	1504	1449	2.42
7	A	1443	1390	0.02
8	A	1340	1290	0.06
9	A	1304	1255	2.64
10	A	1217	1172	0.13
11	A	1178	1135	0.28
12	A	1046	1007	0.82
13	A	957	922	0.32
14	A	909	875	0.59
15	A	815	785	1.24
16	A	710	683	0.88
17	A	564	543	5.66
18	A	232	224	0.15
19	B	3118	3003	24.79
20	B	3108	2993	29.91
21	B	3048	2936	39.92
22	B	3036	2924	5.92
23	B	1490	1435	6.47
24	B	1443	1389	22.91
25	B	1339	1290	2.09
26	B	1295	1247	9.16
27	B	1253	1207	4.68
28	B	1165	1122	15.81
29	B	1155	1112	64.39
30	B	979	943	12.68
31	B	923	889	0.81
32	B	845	814	11.87
33	B	585	563	2.83
34	B	474	456	5.22
35	B	452	435	2.93
36	B	105	101	5.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.924
C3	0.000	1.237	0.029
C4	0.000	-1.237	0.029
C5	0.300	0.709	-1.375
C6	-0.300	-0.709	-1.375
H7	-1.008	1.669	0.083
H8	1.008	-1.669	0.083
H9	0.691	1.991	0.409
H10	-0.691	-1.991	0.409
H11	-0.105	1.339	-2.170
H12	0.105	-1.339	-2.170
H13	1.384	0.651	-1.527
H14	-1.384	-0.651	-1.527

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2034	2.4360	2.4360	3.5864	3.5864	2.8253	2.8253	2.7194	2.7194	4.5025	4.5025	3.9617	3.9617
C2	1.2034		1.5268	1.5268	2.4249	2.4249	2.1233	2.1233	2.1698	2.1698	3.3730	3.3730	2.8891	2.8891
C3	2.4360	1.5268		2.4734	1.5297	2.4181	1.0979	3.0757	1.0918	3.3231	2.2036	3.3882	2.1632	2.8103
C4	2.4360	1.5268	2.4734		2.4181	1.5297	3.0757	1.0979	3.3231	1.0918	3.3882	2.2036	2.8103	2.1632
C5	3.5864	2.4249	1.5297	2.4181		1.5399	2.1811	2.8775	2.2321	3.3852	1.0920	2.2055	1.0958	2.1696
C6	3.5864	2.4249	2.4181	1.5297	1.5399		2.8775	2.1811	3.3852	2.2321	2.2055	1.0920	2.1696	1.0958
H7	2.8253	2.1233	1.0979	3.0757	2.1811	2.8775		3.8989	1.7600	3.6882	2.4490	3.9191	3.0575	2.8481
H8	2.8253	2.1233	3.0757	1.0979	2.8775	2.1811	3.8989		3.6882	1.7600	3.9191	2.4490	2.8481	3.0575
H9	2.7194	2.1698	1.0918	3.3231	2.2321	3.3852	1.7600	3.6882		4.2157	2.7771	4.2530	2.4552	3.8776
H10	2.7194	2.1698	3.3231	1.0918	3.3852	2.2321	3.6882	1.7600	4.2157		4.2530	2.7771	3.8776	2.4552
H11	4.5025	3.3730	2.2036	3.3882	1.0920	2.2055	2.4490	3.9191	2.7771	4.2530		2.6863	1.7618	2.4508
H12	4.5025	3.3730	3.3882	2.2036	2.2055	1.0920	3.9191	2.4490	4.2530	2.7771	2.6863		2.4508	1.7618
H13	3.9617	2.8891	2.1632	2.8103	1.0958	2.1696	3.0575	2.8481	2.4552	3.8776	1.7618	2.4508		3.0582
H14	3.9617	2.8891	2.8103	2.1632	2.1696	1.0958	2.8481	3.0575	3.8776	2.4552	2.4508	1.7618	3.0582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.903	O1	C2	C4	125.903
C2	C3	C5	105.002	C2	C3	H7	106.856
C2	C3	H9	110.822	C2	C4	C6	105.002
C2	C4	H8	106.856	C2	C4	H10	110.822
C3	C2	C4	108.194	C3	C5	C6	103.958
C3	C5	H11	113.338	C3	C5	H13	109.858
C4	C6	C5	103.958	C4	C6	H12	113.338
C4	C6	H14	109.858	C5	C3	H7	111.150
C5	C3	H9	115.738	C5	C6	H12	112.745
C5	C6	H14	109.652	C6	C4	H8	111.150
C6	C4	H10	115.738	C6	C5	H11	112.745
C6	C5	H13	109.652	H7	C3	H9	106.980
H8	C4	H10	106.980	H11	C5	H13	107.266
H12	C6	H14	107.266

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3PW91/6-311G**

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	-0.305
2	C	0.210
3	C	-0.271
4	C	-0.271
5	C	-0.270
6	C	-0.270
7	H	0.158
8	H	0.158
9	H	0.156
10	H	0.156
11	H	0.137
12	H	0.137
13	H	0.138
14	H	0.138

	x	y	z
x	6.775	0.069	0.000
y	0.069	8.457	0.000
z	0.000	0.000	8.999

<r²>	152.483
(<r²>)^1/2	12.348

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)