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	hartrees
Energy at 0K	-270.202747
Energy at 298.15K	-270.212466
HF Energy	-270.202747
Nuclear repulsion energy	234.666817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3017	7.04
2	A	3147	3011	17.37
3	A	3077	2944	22.19
4	A	3067	2934	6.82
5	A	1785	1707	182.69
6	A	1550	1483	3.32
7	A	1496	1431	0.07
8	A	1373	1313	0.04
9	A	1341	1283	3.24
10	A	1253	1198	0.00
11	A	1203	1150	0.33
12	A	1084	1037	0.92
13	A	1005	962	0.46
14	A	927	886	0.73
15	A	843	807	0.14
16	A	742	710	0.71
17	A	588	562	6.33
18	A	224	214	0.06
19	B	3158	3021	31.29
20	B	3149	3012	17.72
21	B	3082	2948	35.68
22	B	3066	2933	5.21
23	B	1542	1475	8.31
24	B	1495	1430	28.76
25	B	1382	1322	2.09
26	B	1332	1274	3.56
27	B	1292	1236	0.14
28	B	1206	1153	2.94
29	B	1202	1149	88.83
30	B	1007	963	17.35
31	B	959	918	1.26
32	B	872	834	11.31
33	B	605	579	3.16
34	B	477	456	4.13
35	B	459	439	5.38
36	B	108	103	6.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.147
C2	0.000	0.000	0.914
C3	0.000	1.239	0.031
C4	0.000	-1.239	0.031
C5	0.291	0.716	-1.382
C6	-0.291	-0.716	-1.382
H7	-1.000	1.694	0.088
H8	1.000	-1.694	0.088
H9	0.709	1.984	0.405
H10	-0.709	-1.984	0.405
H11	-0.138	1.342	-2.168
H12	0.138	-1.342	-2.168
H13	1.375	0.675	-1.550
H14	-1.375	-0.675	-1.550

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2326	2.4521	2.4521	3.6121	3.6121	2.8471	2.8471	2.7336	2.7336	4.5209	4.5209	4.0018	4.0018
C2	1.2326		1.5218	1.5218	2.4224	2.4224	2.1333	2.1333	2.1672	2.1672	3.3647	3.3647	2.9016	2.9016
C3	2.4521	1.5218		2.4784	1.5344	2.4294	1.1000	3.0994	1.0937	3.3209	2.2057	3.3940	2.1700	2.8381
C4	2.4521	1.5218	2.4784		2.4294	1.5344	3.0994	1.1000	3.3209	1.0937	3.3940	2.2057	2.8381	2.1700
C5	3.6121	2.4224	1.5344	2.4294		1.5453	2.1874	2.9103	2.2299	3.3877	1.0934	2.2085	1.0976	2.1766
C6	3.6121	2.4224	2.4294	1.5344	1.5453		2.9103	2.1874	3.3877	2.2299	2.2085	1.0934	2.1766	1.0976
H7	2.8471	2.1333	1.1000	3.0994	2.1874	2.9103		3.9340	1.7619	3.7024	2.4408	3.9505	3.0600	2.9047
H8	2.8471	2.1333	3.0994	1.1000	2.9103	2.1874	3.9340		3.7024	1.7619	3.9505	2.4408	2.9047	3.0600
H9	2.7336	2.1672	1.0937	3.3209	2.2299	3.3877	1.7619	3.7024		4.2128	2.7834	4.2433	2.4449	3.9027
H10	2.7336	2.1672	3.3209	1.0937	3.3877	2.2299	3.7024	1.7619	4.2128		4.2433	2.7834	3.9027	2.4449
H11	4.5209	3.3647	2.2057	3.3940	1.0934	2.2085	2.4408	3.9505	2.7834	4.2433		2.6990	1.7655	2.4454
H12	4.5209	3.3647	3.3940	2.2057	2.2085	1.0934	3.9505	2.4408	4.2433	2.7834	2.6990		2.4454	1.7655
H13	4.0018	2.9016	2.1700	2.8381	1.0976	2.1766	3.0600	2.9047	2.4449	3.9027	1.7655	2.4454		3.0631
H14	4.0018	2.9016	2.8381	2.1700	2.1766	1.0976	2.9047	3.0600	3.9027	2.4449	2.4454	1.7655	3.0631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.479	O1	C2	C4	125.479
C2	C3	C5	104.864	C2	C3	H7	107.831
C2	C3	H9	110.849	C2	C4	C6	104.864
C2	C4	H8	107.831	C2	C4	H10	110.849
C3	C2	C4	109.041	C3	C5	C6	104.158
C3	C5	H11	113.083	C3	C5	H13	109.964
C4	C6	C5	104.158	C4	C6	H12	113.083
C4	C6	H14	109.964	C5	C3	H7	111.199
C5	C3	H9	115.072	C5	C6	H12	112.518
C5	C6	H14	109.729	C6	C4	H8	111.199
C6	C4	H10	115.072	C6	C5	H11	112.518
C6	C5	H13	109.729	H7	C3	H9	106.864
H8	C4	H10	106.864	H11	C5	H13	107.375
H12	C6	H14	107.375

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HSEh1PBE/6-31G

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	-0.427
2	C	0.365
3	C	-0.387
4	C	-0.387
5	C	-0.335
6	C	-0.335
7	H	0.205
8	H	0.205
9	H	0.203
10	H	0.203
11	H	0.172
12	H	0.172
13	H	0.173
14	H	0.173

	x	y	z
x	6.257	0.018	0.000
y	0.018	7.542	0.000
z	0.000	0.000	8.443

<r²>	153.733
(<r²>)^1/2	12.399

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)