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	hartrees
Energy at 0K	-269.093551
Energy at 298.15K	-269.103167
HF Energy	-269.093551
Nuclear repulsion energy	233.398687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3012	8.35
2	A	3126	3007	12.85
3	A	3067	2950	17.42
4	A	3050	2934	5.66
5	A	1777	1710	143.14
6	A	1559	1499	2.12
7	A	1505	1448	0.10
8	A	1372	1320	0.01
9	A	1335	1284	5.78
10	A	1259	1211	0.02
11	A	1187	1142	0.07
12	A	1038	998	0.98
13	A	1007	969	0.29
14	A	892	858	0.57
15	A	807	776	0.11
16	A	705	679	1.26
17	A	566	545	4.75
18	A	235	226	0.06
19	B	3136	3017	27.71
20	B	3126	3008	15.84
21	B	3073	2956	28.57
22	B	3049	2933	5.11
23	B	1550	1491	7.07
24	B	1504	1447	23.70
25	B	1374	1321	0.45
26	B	1339	1288	1.02
27	B	1284	1235	0.13
28	B	1211	1165	0.17
29	B	1112	1070	80.67
30	B	975	938	18.21
31	B	949	913	2.86
32	B	851	819	18.76
33	B	591	569	3.00
34	B	477	459	0.35
35	B	446	429	5.88
36	B	98	94	4.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.161
C2	0.000	0.000	0.934
C3	0.000	1.249	0.025
C4	0.000	-1.249	0.025
C5	0.312	0.714	-1.390
C6	-0.312	-0.714	-1.390
H7	-1.010	1.681	0.057
H8	1.010	-1.681	0.057
H9	0.701	1.999	0.399
H10	-0.701	-1.999	0.399
H11	-0.095	1.347	-2.182
H12	0.095	-1.347	-2.182
H13	1.397	0.637	-1.528
H14	-1.397	-0.637	-1.528

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2268	2.4741	2.4741	3.6354	3.6354	2.8757	2.8757	2.7549	2.7549	4.5479	4.5479	3.9950	3.9950
C2	1.2268		1.5445	1.5445	2.4513	2.4513	2.1481	2.1481	2.1847	2.1847	3.3960	3.3960	2.9010	2.9010
C3	2.4741	1.5445		2.4974	1.5446	2.4397	1.0994	3.0991	1.0929	3.3435	2.2111	3.4086	2.1764	2.8135
C4	2.4741	1.5445	2.4974		2.4397	1.5446	3.0991	1.0994	3.3435	1.0929	3.4086	2.2111	2.8135	2.1764
C5	3.6354	2.4513	1.5446	2.4397		1.5586	2.1863	2.8842	2.2371	3.4043	1.0925	2.2188	1.0962	2.1828
C6	3.6354	2.4513	2.4397	1.5446	1.5586		2.8842	2.1863	3.4043	2.2371	2.2188	1.0925	2.1828	1.0962
H7	2.8757	2.1481	1.0994	3.0991	2.1863	2.8842		3.9224	1.7738	3.7086	2.4423	3.9250	3.0657	2.8341
H8	2.8757	2.1481	3.0991	1.0994	2.8842	2.1863	3.9224		3.7086	1.7738	3.9250	2.4423	2.8341	3.0657
H9	2.7549	2.1847	1.0929	3.3435	2.2371	3.4043	1.7738	3.7086		4.2365	2.7787	4.2694	2.4605	3.8807
H10	2.7549	2.1847	3.3435	1.0929	3.4043	2.2371	3.7086	1.7738	4.2365		4.2694	2.7787	3.8807	2.4605
H11	4.5479	3.3960	2.2111	3.4086	1.0925	2.2188	2.4423	3.9250	2.7787	4.2694		2.7012	1.7773	2.4617
H12	4.5479	3.3960	3.4086	2.2111	2.2188	1.0925	3.9250	2.4423	4.2694	2.7787	2.7012		2.4617	1.7773
H13	3.9950	2.9010	2.1764	2.8135	1.0962	2.1828	3.0657	2.8341	2.4605	3.8807	1.7773	2.4617		3.0705
H14	3.9950	2.9010	2.8135	2.1764	2.1828	1.0962	2.8341	3.0657	3.8807	2.4605	2.4617	1.7773	3.0705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.054	O1	C2	C4	126.054
C2	C3	C5	105.030	C2	C3	H7	107.481
C2	C3	H9	110.691	C2	C4	C6	105.030
C2	C4	H8	107.481	C2	C4	H10	110.691
C3	C2	C4	107.892	C3	C5	C6	103.660
C3	C5	H11	112.834	C3	C5	H13	109.836
C4	C6	C5	103.660	C4	C6	H12	112.834
C4	C6	H14	109.836	C5	C3	H7	110.428
C5	C3	H9	114.956	C5	C6	H12	112.448
C5	C6	H14	109.374	C6	C4	H8	110.428
C6	C4	H10	114.956	C6	C5	H11	112.448
C6	C5	H13	109.374	H7	C3	H9	108.020
H8	C4	H10	108.020	H11	C5	H13	108.586
H12	C6	H14	108.586

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/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	-0.450
2	C	0.450
3	C	-0.461
4	C	-0.461
5	C	-0.387
6	C	-0.387
7	H	0.228
8	H	0.228
9	H	0.223
10	H	0.223
11	H	0.198
12	H	0.198
13	H	0.199
14	H	0.199

	x	y	z
x	5.967	0.031	0.000
y	0.031	7.299	0.000
z	0.000	0.000	7.976

<r²>	155.081
(<r²>)^1/2	12.453

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)