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	hartrees
Energy at 0K	-267.884022
Energy at 298.15K	-267.893781
HF Energy	-267.367034
Nuclear repulsion energy	233.728704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3001	5.82
2	A	3205	2994	11.79
3	A	3148	2941	13.05
4	A	3140	2934	8.06
5	A	1843	1722	135.48
6	A	1616	1510	1.69
7	A	1570	1467	0.56
8	A	1430	1337	0.03
9	A	1395	1303	5.31
10	A	1308	1222	0.07
11	A	1240	1159	0.19
12	A	1064	995	0.93
13	A	1045	977	0.12
14	A	909	850	0.49
15	A	840	785	0.02
16	A	733	685	0.72
17	A	589	550	4.27
18	A	240	224	0.03
19	B	3218	3006	27.50
20	B	3206	2996	14.92
21	B	3150	2944	25.34
22	B	3139	2933	6.83
23	B	1607	1501	6.93
24	B	1570	1467	21.36
25	B	1431	1337	0.21
26	B	1394	1303	0.90
27	B	1334	1247	0.16
28	B	1259	1176	0.24
29	B	1167	1090	72.63
30	B	1004	938	12.22
31	B	978	914	8.46
32	B	884	826	12.81
33	B	609	569	2.88
34	B	491	459	0.70
35	B	462	432	8.16
36	B	91	85	4.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.153
C2	0.000	0.000	0.930
C3	0.000	1.251	0.028
C4	0.000	-1.251	0.028
C5	0.313	0.714	-1.388
C6	-0.313	-0.714	-1.388
H7	-1.001	1.691	0.057
H8	1.001	-1.691	0.057
H9	0.709	1.989	0.399
H10	-0.709	-1.989	0.399
H11	-0.090	1.346	-2.177
H12	0.090	-1.346	-2.177
H13	1.394	0.633	-1.523
H14	-1.394	-0.633	-1.523

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2231	2.4658	2.4658	3.6258	3.6258	2.8730	2.8730	2.7454	2.7454	4.5354	4.5354	3.9821	3.9821
C2	1.2231		1.5424	1.5424	2.4456	2.4456	2.1502	2.1502	2.1778	2.1778	3.3873	3.3873	2.8915	2.8915
C3	2.4658	1.5424		2.5027	1.5470	2.4425	1.0940	3.1080	1.0889	3.3382	2.2093	3.4085	2.1752	2.8110
C4	2.4658	1.5424	2.5027		2.4425	1.5470	3.1080	1.0940	3.3382	1.0889	3.4085	2.2093	2.8110	2.1752
C5	3.6258	2.4456	1.5470	2.4425		1.5590	2.1846	2.8885	2.2313	3.3982	1.0885	2.2170	1.0920	2.1791
C6	3.6258	2.4456	2.4425	1.5470	1.5590		2.8885	2.1846	3.3982	2.2313	2.2170	1.0885	2.1791	1.0920
H7	2.8730	2.1502	1.0940	3.1080	2.1846	2.8885		3.9302	1.7701	3.7076	2.4377	3.9248	3.0583	2.8377
H8	2.8730	2.1502	3.1080	1.0940	2.8885	2.1846	3.9302		3.7076	1.7701	3.9248	2.4377	2.8377	3.0583
H9	2.7454	2.1778	1.0889	3.3382	2.2313	3.3982	1.7701	3.7076		4.2244	2.7731	4.2599	2.4499	3.8728
H10	2.7454	2.1778	3.3382	1.0889	3.3982	2.2313	3.7076	1.7701	4.2244		4.2599	2.7731	3.8728	2.4499
H11	4.5354	3.3873	2.2093	3.4085	1.0885	2.2170	2.4377	3.9248	2.7731	4.2599		2.6978	1.7712	2.4591
H12	4.5354	3.3873	3.4085	2.2093	2.2170	1.0885	3.9248	2.4377	4.2599	2.7731	2.6978		2.4591	1.7712
H13	3.9821	2.8915	2.1752	2.8110	1.0920	2.1791	3.0583	2.8377	2.4499	3.8728	1.7712	2.4591		3.0624
H14	3.9821	2.8915	2.8110	2.1752	2.1791	1.0920	2.8377	3.0583	3.8728	2.4499	2.4591	1.7712	3.0624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.774	O1	C2	C4	125.774
C2	C3	C5	104.669	C2	C3	H7	108.085
C2	C3	H9	110.540	C2	C4	C6	104.669
C2	C4	H8	108.085	C2	C4	H10	110.540
C3	C2	C4	108.452	C3	C5	C6	103.694
C3	C5	H11	112.756	C3	C5	H13	109.825
C4	C6	C5	103.694	C4	C6	H12	112.756
C4	C6	H14	109.825	C5	C3	H7	110.440
C5	C3	H9	114.546	C5	C6	H12	112.511
C5	C6	H14	109.301	C6	C4	H8	110.440
C6	C4	H10	114.546	C6	C5	H11	112.511
C6	C5	H13	109.301	H7	C3	H9	108.370
H8	C4	H10	108.370	H11	C5	H13	108.646
H12	C6	H14	108.646

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)