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	hartrees
Energy at 0K	-270.510072
Energy at 298.15K	-270.519767
HF Energy	-270.510072
Nuclear repulsion energy	235.428116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3000	9.79
2	A	3143	2993	18.07
3	A	3076	2929	25.14
4	A	3070	2924	5.22
5	A	1866	1777	278.16
6	A	1528	1455	2.38
7	A	1467	1397	0.06
8	A	1357	1292	0.10
9	A	1322	1259	1.72
10	A	1229	1170	0.02
11	A	1190	1133	0.46
12	A	1052	1002	0.83
13	A	980	933	0.22
14	A	914	870	0.61
15	A	827	788	1.03
16	A	727	692	1.33
17	A	577	550	5.71
18	A	238	227	0.12
19	B	3153	3003	30.86
20	B	3145	2995	22.48
21	B	3080	2933	43.10
22	B	3070	2923	8.33
23	B	1512	1440	6.72
24	B	1467	1397	24.93
25	B	1350	1286	0.90
26	B	1313	1250	13.27
27	B	1273	1212	1.71
28	B	1186	1129	20.81
29	B	1177	1121	49.03
30	B	985	938	11.26
31	B	937	893	0.99
32	B	859	818	9.44
33	B	596	567	2.51
34	B	481	458	3.83
35	B	460	438	5.65
36	B	113	107	6.21

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.131
C2	0.000	0.000	0.924
C3	0.000	1.241	0.031
C4	0.000	-1.241	0.031
C5	0.299	0.711	-1.378
C6	-0.299	-0.711	-1.378
H7	-1.005	1.680	0.084
H8	1.005	-1.680	0.084
H9	0.703	1.988	0.407
H10	-0.703	-1.988	0.407
H11	-0.113	1.341	-2.170
H12	0.113	-1.341	-2.170
H13	1.383	0.654	-1.533
H14	-1.383	-0.654	-1.533

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2071	2.4394	2.4394	3.5923	3.5923	2.8322	2.8322	2.7238	2.7238	4.5061	4.5061	3.9701	3.9701
C2	1.2071		1.5289	1.5289	2.4273	2.4273	2.1300	2.1300	2.1711	2.1711	3.3734	3.3734	2.8940	2.8940
C3	2.4394	1.5289		2.4818	1.5343	2.4253	1.0976	3.0893	1.0925	3.3259	2.2054	3.3941	2.1682	2.8194
C4	2.4394	1.5289	2.4818		2.4253	1.5343	3.0893	1.0976	3.3259	1.0925	3.3941	2.2054	2.8194	2.1682
C5	3.5923	2.4273	1.5343	2.4253		1.5425	2.1853	2.8896	2.2312	3.3870	1.0928	2.2071	1.0963	2.1723
C6	3.5923	2.4273	2.4253	1.5343	1.5425		2.8896	2.1853	3.3870	2.2312	2.2071	1.0928	2.1723	1.0963
H7	2.8322	2.1300	1.0976	3.0893	2.1853	2.8896		3.9149	1.7646	3.6946	2.4470	3.9311	3.0604	2.8646
H8	2.8322	2.1300	3.0893	1.0976	2.8896	2.1853	3.9149		3.6946	1.7646	3.9311	2.4470	2.8646	3.0604
H9	2.7238	2.1711	1.0925	3.3259	2.2312	3.3870	1.7646	3.6946		4.2172	2.7788	4.2506	2.4500	3.8852
H10	2.7238	2.1711	3.3259	1.0925	3.3870	2.2312	3.6946	1.7646	4.2172		4.2506	2.7788	3.8852	2.4500
H11	4.5061	3.3734	2.2054	3.3941	1.0928	2.2071	2.4470	3.9311	2.7788	4.2506		2.6914	1.7652	2.4496
H12	4.5061	3.3734	3.3941	2.2054	2.2071	1.0928	3.9311	2.4470	4.2506	2.7788	2.6914		2.4496	1.7652
H13	3.9701	2.8940	2.1682	2.8194	1.0963	2.1723	3.0604	2.8646	2.4500	3.8852	1.7652	2.4496		3.0604
H14	3.9701	2.8940	2.8194	2.1682	2.1723	1.0963	2.8646	3.0604	3.8852	2.4500	2.4496	1.7652	3.0604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.743	O1	C2	C4	125.743
C2	C3	C5	104.820	C2	C3	H7	107.242
C2	C3	H9	110.734	C2	C4	C6	104.820
C2	C4	H8	107.242	C2	C4	H10	110.734
C3	C2	C4	108.513	C3	C5	C6	104.046
C3	C5	H11	113.099	C3	C5	H13	109.895
C4	C6	C5	104.046	C4	C6	H12	113.099
C4	C6	H14	109.895	C5	C3	H7	111.180
C5	C3	H9	115.260	C5	C6	H12	112.642
C5	C6	H14	109.653	C6	C4	H8	111.180
C6	C4	H10	115.260	C6	C5	H11	112.642
C6	C5	H13	109.653	H7	C3	H9	107.362
H8	C4	H10	107.362	H11	C5	H13	107.479
H12	C6	H14	107.479

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: wB97X-D/6-31+G**

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	-0.439
2	C	0.092
3	C	-0.200
4	C	-0.200
5	C	-0.333
6	C	-0.333
7	H	0.192
8	H	0.192
9	H	0.188
10	H	0.188
11	H	0.161
12	H	0.161
13	H	0.166
14	H	0.166

	x	y	z
x	7.044	0.059	0.000
y	0.059	8.686	0.000
z	0.000	0.000	9.547

<r²>	153.041
(<r²>)^1/2	12.371

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)