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	hartrees
Energy at 0K	-268.960869
Energy at 298.15K	-268.970552
HF Energy	-268.960869
Nuclear repulsion energy	234.894056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3031	8.16
2	A	3164	3027	10.18
3	A	3094	2960	15.80
4	A	3080	2946	4.39
5	A	1809	1731	149.49
6	A	1551	1484	3.28
7	A	1497	1432	0.44
8	A	1374	1315	0.03
9	A	1338	1280	8.83
10	A	1262	1207	0.07
11	A	1191	1139	0.01
12	A	1061	1015	1.00
13	A	1006	962	0.65
14	A	916	876	0.81
15	A	820	784	0.02
16	A	717	686	0.92
17	A	562	537	5.54
18	A	245	235	0.07
19	B	3174	3036	19.30
20	B	3164	3027	12.82
21	B	3101	2966	26.87
22	B	3079	2946	2.81
23	B	1543	1476	10.10
24	B	1497	1432	29.85
25	B	1375	1315	0.24
26	B	1342	1284	1.74
27	B	1288	1232	0.28
28	B	1212	1160	0.22
29	B	1139	1090	84.43
30	B	988	945	20.60
31	B	953	911	1.04
32	B	863	826	19.09
33	B	587	562	2.63
34	B	476	456	0.96
35	B	452	432	6.36
36	B	102	98	4.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.148
C2	0.000	0.000	0.925
C3	0.000	1.239	0.021
C4	0.000	-1.239	0.021
C5	0.329	0.700	-1.377
C6	-0.329	-0.700	-1.377
H7	-1.015	1.657	0.037
H8	1.015	-1.657	0.037
H9	0.686	1.997	0.402
H10	-0.686	-1.997	0.402
H11	-0.044	1.340	-2.178
H12	0.044	-1.340	-2.178
H13	1.412	0.591	-1.489
H14	-1.412	-0.591	-1.489

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2229	2.4609	2.4609	3.6090	3.6090	2.8688	2.8688	2.7397	2.7397	4.5285	4.5285	3.9454	3.9454
C2	1.2229		1.5334	1.5334	2.4287	2.4287	2.1362	2.1362	2.1751	2.1751	3.3798	3.3798	2.8580	2.8580
C3	2.4609	1.5334		2.4782	1.5346	2.4137	1.0974	3.0688	1.0904	3.3294	2.2020	3.3897	2.1664	2.7612
C4	2.4609	1.5334	2.4782		2.4137	1.5346	3.0688	1.0974	3.3294	1.0904	3.3897	2.2020	2.7612	2.1664
C5	3.6090	2.4287	1.5346	2.4137		1.5472	2.1726	2.8334	2.2300	3.3864	1.0901	2.2100	1.0943	2.1702
C6	3.6090	2.4287	2.4137	1.5346	1.5472		2.8334	2.1726	3.3864	2.2300	2.2100	1.0901	2.1702	1.0943
H7	2.8688	2.1362	1.0974	3.0688	2.1726	2.8334		3.8859	1.7720	3.6865	2.4390	3.8738	3.0579	2.7461
H8	2.8688	2.1362	3.0688	1.0974	2.8334	2.1726	3.8859		3.6865	1.7720	3.8738	2.4390	2.7461	3.0579
H9	2.7397	2.1751	1.0904	3.3294	2.2300	3.3864	1.7720	3.6865		4.2224	2.7599	4.2660	2.4648	3.8303
H10	2.7397	2.1751	3.3294	1.0904	3.3864	2.2300	3.6865	1.7720	4.2224		4.2660	2.7599	3.8303	2.4648
H11	4.5285	3.3798	2.2020	3.3897	1.0901	2.2100	2.4390	3.8738	2.7599	4.2660		2.6812	1.7757	2.4650
H12	4.5285	3.3798	3.3897	2.2020	2.2100	1.0901	3.8738	2.4390	4.2660	2.7599	2.6812		2.4650	1.7757
H13	3.9454	2.8580	2.1664	2.7612	1.0943	2.1702	3.0579	2.7461	2.4648	3.8303	1.7757	2.4650		3.0613
H14	3.9454	2.8580	2.7612	2.1664	2.1702	1.0943	2.7461	3.0579	3.8303	2.4648	2.4650	1.7757	3.0613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.093	O1	C2	C4	126.093
C2	C3	C5	104.671	C2	C3	H7	107.421
C2	C3	H9	110.856	C2	C4	C6	104.671
C2	C4	H8	107.421	C2	C4	H10	110.856
C3	C2	C4	107.814	C3	C5	C6	103.111
C3	C5	H11	112.966	C3	C5	H13	109.858
C4	C6	C5	103.111	C4	C6	H12	112.966
C4	C6	H14	109.858	C5	C3	H7	110.159
C5	C3	H9	115.275	C5	C6	H12	112.709
C5	C6	H14	109.292	C6	C4	H8	110.159
C6	C4	H10	115.275	C6	C5	H11	112.709
C6	C5	H13	109.292	H7	C3	H9	108.187
H8	C4	H10	108.187	H11	C5	H13	108.766
H12	C6	H14	108.766

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B1B95/3-21G

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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Number	Element	Mulliken
1	O	-0.457
2	C	0.454
3	C	-0.508
4	C	-0.508
5	C	-0.436
6	C	-0.436
7	H	0.252
8	H	0.252
9	H	0.248
10	H	0.248
11	H	0.223
12	H	0.223
13	H	0.222
14	H	0.222

	x	y	z
x	5.949	0.029	0.000
y	0.029	7.242	0.000
z	0.000	0.000	7.929

<r²>	153.024
(<r²>)^1/2	12.370

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)