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	hartrees
Energy at 0K	-270.443368
Energy at 298.15K	-270.452996
HF Energy	-270.443368
Nuclear repulsion energy	236.236320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3000	5.81
2	A	3148	2989	20.73
3	A	3084	2927	22.15
4	A	3076	2920	4.25
5	A	1886	1791	222.04
6	A	1536	1458	1.34
7	A	1475	1400	0.00
8	A	1367	1297	0.37
9	A	1327	1260	1.46
10	A	1236	1173	0.00
11	A	1197	1136	0.24
12	A	1061	1008	0.83
13	A	972	922	0.27
14	A	927	880	0.37
15	A	828	786	0.69
16	A	723	686	0.90
17	A	562	534	5.37
18	A	238	226	0.09
19	B	3161	3001	21.61
20	B	3153	2993	27.93
21	B	3090	2933	37.37
22	B	3075	2919	5.19
23	B	1521	1444	5.56
24	B	1476	1401	19.83
25	B	1363	1294	3.47
26	B	1318	1251	9.92
27	B	1272	1207	3.57
28	B	1184	1124	59.21
29	B	1177	1117	18.87
30	B	995	945	9.76
31	B	934	887	1.05
32	B	858	814	10.59
33	B	581	552	2.62
34	B	475	451	6.15
35	B	451	429	2.75
36	B	106	101	5.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.125
C2	0.000	0.000	0.919
C3	0.000	1.234	0.026
C4	0.000	-1.234	0.026
C5	0.311	0.701	-1.369
C6	-0.311	-0.701	-1.369
H7	-1.009	1.664	0.067
H8	1.009	-1.664	0.067
H9	0.686	1.993	0.407
H10	-0.686	-1.993	0.407
H11	-0.073	1.335	-2.170
H12	0.073	-1.335	-2.170
H13	1.395	0.623	-1.505
H14	-1.395	-0.623	-1.505

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2061	2.4349	2.4349	3.5770	3.5770	2.8321	2.8321	2.7187	2.7187	4.4985	4.4985	3.9383	3.9383
C2	1.2061		1.5234	1.5234	2.4129	2.4129	2.1241	2.1241	2.1686	2.1686	3.3661	3.3661	2.8651	2.8651
C3	2.4349	1.5234		2.4689	1.5254	2.4063	1.0970	3.0692	1.0912	3.3212	2.1999	3.3812	2.1594	2.7823
C4	2.4349	1.5234	2.4689		2.4063	1.5254	3.0692	1.0970	3.3212	1.0912	3.3812	2.1999	2.7823	2.1594
C5	3.5770	2.4129	1.5254	2.4063		1.5344	2.1747	2.8537	2.2277	3.3773	1.0914	2.2015	1.0951	2.1639
C6	3.5770	2.4129	2.4063	1.5254	1.5344		2.8537	2.1747	3.3773	2.2277	2.2015	1.0914	2.1639	1.0951
H7	2.8321	2.1241	1.0970	3.0692	2.1747	2.8537		3.8916	1.7593	3.6866	2.4472	3.8949	3.0544	2.8023
H8	2.8321	2.1241	3.0692	1.0970	2.8537	2.1747	3.8916		3.6866	1.7593	3.8949	2.4472	2.8023	3.0544
H9	2.7187	2.1686	1.0912	3.3212	2.2277	3.3773	1.7593	3.6866		4.2149	2.7662	4.2537	2.4565	3.8509
H10	2.7187	2.1686	3.3212	1.0912	3.3773	2.2277	3.6866	1.7593	4.2149		4.2537	2.7662	3.8509	2.4565
H11	4.4985	3.3661	2.1999	3.3812	1.0914	2.2015	2.4472	3.8949	2.7662	4.2537		2.6744	1.7614	2.4547
H12	4.4985	3.3661	3.3812	2.1999	2.2015	1.0914	3.8949	2.4472	4.2537	2.7662	2.6744		2.4547	1.7614
H13	3.9383	2.8651	2.1594	2.7823	1.0951	2.1639	3.0544	2.8023	2.4565	3.8509	1.7614	2.4547		3.0552
H14	3.9383	2.8651	2.7823	2.1594	2.1639	1.0951	2.8023	3.0544	3.8509	2.4565	2.4547	1.7614	3.0552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.872	O1	C2	C4	125.872
C2	C3	C5	104.639	C2	C3	H7	107.186
C2	C3	H9	111.001	C2	C4	C6	104.639
C2	C4	H8	107.186	C2	C4	H10	111.001
C3	C2	C4	108.255	C3	C5	C6	103.703
C3	C5	H11	113.385	C3	C5	H13	109.899
C4	C6	C5	103.703	C4	C6	H12	113.385
C4	C6	H14	109.899	C5	C3	H7	110.997
C5	C3	H9	115.730	C5	C6	H12	112.858
C5	C6	H14	109.626	C6	C4	H8	110.997
C6	C4	H10	115.730	C6	C5	H11	112.858
C6	C5	H13	109.626	H7	C3	H9	107.026
H8	C4	H10	107.026	H11	C5	H13	107.337
H12	C6	H14	107.337

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B1B95/6-31G*

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	-0.448
2	C	0.441
3	C	-0.395
4	C	-0.395
5	C	-0.331
6	C	-0.331
7	H	0.195
8	H	0.195
9	H	0.196
10	H	0.196
11	H	0.170
12	H	0.170
13	H	0.169
14	H	0.169

	x	y	z
x	6.353	0.040	0.000
y	0.040	7.727	0.000
z	0.000	0.000	8.410

<r²>	151.460
(<r²>)^1/2	12.307

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)