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	hartrees
Energy at 0K	-269.802980
Energy at 298.15K	-269.812589
HF Energy	-268.897175
Nuclear repulsion energy	234.329045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3026	5.01
2	A	3142	3013	17.43
3	A	3071	2945	21.89
4	A	3064	2939	2.80
5	A	1755	1683	178.34
6	A	1496	1434	1.09
7	A	1439	1380	0.03
8	A	1327	1272	0.54
9	A	1292	1239	1.12
10	A	1215	1165	0.19
11	A	1164	1116	0.21
12	A	1038	995	0.80
13	A	954	914	0.12
14	A	914	877	0.37
15	A	824	790	1.48
16	A	711	682	1.34
17	A	556	533	4.57
18	A	252	241	0.13
19	B	3157	3027	21.01
20	B	3148	3019	25.37
21	B	3075	2949	34.44
22	B	3064	2939	7.05
23	B	1482	1421	4.56
24	B	1439	1380	17.92
25	B	1323	1269	3.35
26	B	1291	1238	9.31
27	B	1243	1192	8.17
28	B	1173	1125	49.40
29	B	1150	1103	0.99
30	B	973	933	8.97
31	B	912	874	0.22
32	B	848	813	8.27
33	B	574	551	1.70
34	B	466	446	7.03
35	B	441	422	2.07
36	B	94	90	4.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.145
C2	0.000	0.000	0.920
C3	0.000	1.244	0.024
C4	0.000	-1.244	0.024
C5	0.327	0.701	-1.378
C6	-0.327	-0.701	-1.378
H7	-1.023	1.663	0.053
H8	1.023	-1.663	0.053
H9	0.687	2.009	0.416
H10	-0.687	-2.009	0.416
H11	-0.040	1.344	-2.192
H12	0.040	-1.344	-2.192
H13	1.420	0.597	-1.495
H14	-1.420	-0.597	-1.495

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2251	2.4594	2.4594	3.6074	3.6074	2.8617	2.8617	2.7383	2.7383	4.5409	4.5409	3.9524	3.9524
C2	1.2251		1.5336	1.5336	2.4251	2.4251	2.1361	2.1361	2.1820	2.1820	3.3903	3.3903	2.8642	2.8642
C3	2.4594	1.5336		2.4890	1.5390	2.4204	1.1054	3.0819	1.0995	3.3477	2.2186	3.4078	2.1776	2.7771
C4	2.4594	1.5336	2.4890		2.4204	1.5390	3.0819	1.1054	3.3477	1.0995	3.4078	2.2186	2.7771	2.1776
C5	3.6074	2.4251	1.5390	2.4204		1.5471	2.1896	2.8493	2.2486	3.4040	1.1001	2.2197	1.1037	2.1791
C6	3.6074	2.4251	2.4204	1.5390	1.5471		2.8493	2.1896	3.4040	2.2486	2.2197	1.1001	2.1791	1.1037
H7	2.8617	2.1361	1.1054	3.0819	2.1896	2.8493		3.9041	1.7819	3.7042	2.4713	3.8997	3.0817	2.7671
H8	2.8617	2.1361	3.0819	1.1054	2.8493	2.1896	3.9041		3.7042	1.7819	3.8997	2.4713	2.7671	3.0817
H9	2.7383	2.1820	1.0995	3.3477	2.2486	3.4040	1.7819	3.7042		4.2456	2.7872	4.2962	2.4858	3.8567
H10	2.7383	2.1820	3.3477	1.0995	3.4040	2.2486	3.7042	1.7819	4.2456		4.2962	2.7872	3.8567	2.4858
H11	4.5409	3.3903	2.2186	3.4078	1.1001	2.2197	2.4713	3.8997	2.7872	4.2962		2.6892	1.7816	2.4814
H12	4.5409	3.3903	3.4078	2.2186	2.2197	1.1001	3.8997	2.4713	4.2962	2.7872	2.6892		2.4814	1.7816
H13	3.9524	2.8642	2.1776	2.7771	1.1037	2.1791	3.0817	2.7671	2.4858	3.8567	1.7816	2.4814		3.0799
H14	3.9524	2.8642	2.7771	2.1776	2.1791	1.1037	2.7671	3.0817	3.8567	2.4858	2.4814	1.7816	3.0799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.758	O1	C2	C4	125.758
C2	C3	C5	104.232	C2	C3	H7	106.963
C2	C3	H9	110.847	C2	C4	C6	104.232
C2	C4	H8	106.963	C2	C4	H10	110.847
C3	C2	C4	108.485	C3	C5	C6	103.307
C3	C5	H11	113.377	C3	C5	H13	109.876
C4	C6	C5	103.307	C4	C6	H12	113.377
C4	C6	H14	109.876	C5	C3	H7	110.723
C5	C3	H9	115.910	C5	C6	H12	112.878
C5	C6	H14	109.446	C6	C4	H8	110.723
C6	C4	H10	115.910	C6	C5	H11	112.878
C6	C5	H13	109.446	H7	C3	H9	107.826
H8	C4	H10	107.826	H11	C5	H13	107.878
H12	C6	H14	107.878

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/aug-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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)