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	hartrees
Energy at 0K	-270.296340
Energy at 298.15K	-270.305983
HF Energy	-270.296340
Nuclear repulsion energy	235.727152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3021	4.44
2	A	3128	3009	20.23
3	A	3059	2943	23.22
4	A	3054	2938	2.82
5	A	1872	1801	234.80
6	A	1481	1425	1.96
7	A	1415	1361	0.00
8	A	1339	1288	0.48
9	A	1299	1250	1.09
10	A	1212	1166	0.07
11	A	1180	1135	0.38
12	A	1050	1010	0.73
13	A	953	917	0.15
14	A	922	887	0.41
15	A	825	794	1.30
16	A	713	686	0.46
17	A	561	540	5.48
18	A	243	234	0.14
19	B	3141	3022	16.98
20	B	3132	3013	26.21
21	B	3064	2947	38.10
22	B	3054	2938	4.83
23	B	1464	1408	5.91
24	B	1416	1362	22.45
25	B	1335	1284	4.30
26	B	1293	1243	16.04
27	B	1249	1201	9.24
28	B	1171	1127	64.29
29	B	1154	1110	3.50
30	B	985	947	9.67
31	B	919	884	0.68
32	B	851	818	10.64
33	B	585	563	2.88
34	B	475	457	5.71
35	B	452	434	2.37
36	B	105	101	4.71

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.922
C3	0.000	1.234	0.026
C4	0.000	-1.234	0.026
C5	0.307	0.704	-1.372
C6	-0.307	-0.704	-1.372
H7	-1.019	1.660	0.075
H8	1.019	-1.660	0.075
H9	0.685	2.002	0.412
H10	-0.685	-2.002	0.412
H11	-0.082	1.341	-2.178
H12	0.082	-1.341	-2.178
H13	1.399	0.631	-1.513
H14	-1.399	-0.631	-1.513

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2060	2.4371	2.4371	3.5832	3.5832	2.8302	2.8302	2.7244	2.7244	4.5112	4.5112	3.9516	3.9516
C2	1.2060		1.5248	1.5248	2.4191	2.4191	2.1241	2.1241	2.1768	2.1768	3.3792	3.3792	2.8787	2.8787
C3	2.4371	1.5248		2.4683	1.5268	2.4097	1.1053	3.0688	1.0989	3.3306	2.2091	3.3915	2.1662	2.7944
C4	2.4371	1.5248	2.4683		2.4097	1.5268	3.0688	1.1053	3.3306	1.0989	3.3915	2.2091	2.7944	2.1662
C5	3.5832	2.4191	1.5268	2.4097		1.5361	2.1829	2.8616	2.2386	3.3899	1.0993	2.2102	1.1036	2.1713
C6	3.5832	2.4191	2.4097	1.5268	1.5361		2.8616	2.1829	3.3899	2.2386	2.2102	1.0993	2.1713	1.1036
H7	2.8302	2.1241	1.1053	3.0688	2.1829	2.8616		3.8957	1.7699	3.6933	2.4607	3.9114	3.0703	2.8138
H8	2.8302	2.1241	3.0688	1.1053	2.8616	2.1829	3.8957		3.6933	1.7699	3.9114	2.4607	2.8138	3.0703
H9	2.7244	2.1768	1.0989	3.3306	2.2386	3.3899	1.7699	3.6933		4.2325	2.7814	4.2726	2.4694	3.8712
H10	2.7244	2.1768	3.3306	1.0989	3.3899	2.2386	3.6933	1.7699	4.2325		4.2726	2.7814	3.8712	2.4694
H11	4.5112	3.3792	2.2091	3.3915	1.0993	2.2102	2.4607	3.9114	2.7814	4.2726		2.6880	1.7725	2.4634
H12	4.5112	3.3792	3.3915	2.2091	2.2102	1.0993	3.9114	2.4607	4.2726	2.7814	2.6880		2.4634	1.7725
H13	3.9516	2.8787	2.1662	2.7944	1.1036	2.1713	3.0703	2.8138	2.4694	3.8712	1.7725	2.4634		3.0701
H14	3.9516	2.8787	2.7944	2.1662	2.1713	1.1036	2.8138	3.0703	3.8712	2.4694	2.4634	1.7725	3.0701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.963	O1	C2	C4	125.963
C2	C3	C5	104.884	C2	C3	H7	106.641
C2	C3	H9	111.086	C2	C4	C6	104.884
C2	C4	H8	106.641	C2	C4	H10	111.086
C3	C2	C4	108.073	C3	C5	C6	103.760
C3	C5	H11	113.535	C3	C5	H13	109.830
C4	C6	C5	103.760	C4	C6	H12	113.535
C4	C6	H14	109.830	C5	C3	H7	111.050
C5	C3	H9	116.033	C5	C6	H12	112.945
C5	C6	H14	109.592	C6	C4	H8	111.050
C6	C4	H10	116.033	C6	C5	H11	112.945
C6	C5	H13	109.592	H7	C3	H9	106.823
H8	C4	H10	106.823	H11	C5	H13	107.149
H12	C6	H14	107.149

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.214
2	C	0.042
3	C	-0.048
4	C	-0.048
5	C	-0.075
6	C	-0.075
7	H	0.070
8	H	0.070
9	H	0.057
10	H	0.057
11	H	0.037
12	H	0.037
13	H	0.045
14	H	0.045

	x	y	z
x	6.678	0.071	0.000
y	0.071	8.254	0.000
z	0.000	0.000	8.772

<r²>	152.234
(<r²>)^1/2	12.338

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)