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	hartrees
Energy at 0K	-268.751765
Energy at 298.15K	-268.761269
HF Energy	-268.751765
Nuclear repulsion energy	232.408430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3040	6.37
2	A	3061	3033	13.18
3	A	2997	2970	17.40
4	A	2978	2951	5.94
5	A	1719	1704	132.14
6	A	1506	1492	2.68
7	A	1450	1437	0.09
8	A	1326	1314	0.07
9	A	1285	1273	7.63
10	A	1219	1208	0.19
11	A	1145	1134	0.00
12	A	1026	1017	1.11
13	A	970	961	0.65
14	A	885	877	0.80
15	A	786	779	0.12
16	A	687	681	1.48
17	A	545	540	5.14
18	A	235	233	0.10
19	B	3072	3044	22.32
20	B	3063	3035	15.00
21	B	3003	2976	27.44
22	B	2977	2950	3.76
23	B	1498	1484	8.42
24	B	1450	1436	26.74
25	B	1323	1311	0.26
26	B	1293	1281	1.38
27	B	1239	1227	0.26
28	B	1169	1158	0.14
29	B	1081	1072	83.80
30	B	956	948	21.24
31	B	920	912	0.75
32	B	828	820	23.49
33	B	573	568	2.64
34	B	461	457	0.57
35	B	433	429	4.47
36	B	100	99	4.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.175
C2	0.000	0.000	0.937
C3	0.000	1.250	0.020
C4	0.000	-1.250	0.020
C5	0.322	0.711	-1.393
C6	-0.322	-0.711	-1.393
H7	-1.025	1.674	0.045
H8	1.025	-1.674	0.045
H9	0.695	2.016	0.402
H10	-0.695	-2.016	0.402
H11	-0.072	1.352	-2.198
H12	0.072	-1.352	-2.198
H13	1.416	0.617	-1.518
H14	-1.416	-0.617	-1.518

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2376	2.4916	2.4916	3.6528	3.6528	2.8966	2.8966	2.7731	2.7731	4.5780	4.5780	4.0028	4.0028
C2	1.2376		1.5510	1.5510	2.4580	2.4580	2.1563	2.1563	2.1983	2.1983	3.4155	3.4155	2.9007	2.9007
C3	2.4916	1.5510		2.5009	1.5465	2.4389	1.1093	3.0990	1.1018	3.3609	2.2216	3.4203	2.1844	2.8030
C4	2.4916	1.5510	2.5009		2.4389	1.5465	3.0990	1.1093	3.3609	1.1018	3.4203	2.2216	2.8030	2.1844
C5	3.6528	2.4580	1.5465	2.4389		1.5610	2.1930	2.8727	2.2502	3.4192	1.1016	2.2288	1.1057	2.1908
C6	3.6528	2.4580	2.4389	1.5465	1.5610		2.8727	2.1930	3.4192	2.2502	2.2288	1.1016	2.1908	1.1057
H7	2.8966	2.1563	1.1093	3.0990	2.1930	2.8727		3.9258	1.7891	3.7216	2.4583	3.9233	3.0853	2.8005
H8	2.8966	2.1563	3.0990	1.1093	2.8727	2.1930	3.9258		3.7216	1.7891	3.9233	2.4583	2.8005	3.0853
H9	2.7731	2.1983	1.1018	3.3609	2.2502	3.4192	1.7891	3.7216		4.2640	2.7905	4.3000	2.4823	3.8821
H10	2.7731	2.1983	3.3609	1.1018	3.4192	2.2502	3.7216	1.7891	4.2640		4.3000	2.7905	3.8821	2.4823
H11	4.5780	3.4155	2.2216	3.4203	1.1016	2.2288	2.4583	3.9233	2.7905	4.3000		2.7083	1.7940	2.4795
H12	4.5780	3.4155	3.4203	2.2216	2.2288	1.1016	3.9233	2.4583	4.3000	2.7905	2.7083		2.4795	1.7940
H13	4.0028	2.9007	2.1844	2.8030	1.1057	2.1908	3.0853	2.8005	2.4823	3.8821	1.7940	2.4795		3.0897
H14	4.0028	2.9007	2.8030	2.1844	2.1908	1.1057	2.8005	3.0853	3.8821	2.4823	2.4795	1.7940	3.0897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.271	O1	C2	C4	126.271
C2	C3	C5	105.040	C2	C3	H7	107.132
C2	C3	H9	110.788	C2	C4	C6	105.040
C2	C4	H8	107.132	C2	C4	H10	110.788
C3	C2	C4	107.457	C3	C5	C6	103.414
C3	C5	H11	112.978	C3	C5	H13	109.780
C4	C6	C5	103.414	C4	C6	H12	112.978
C4	C6	H14	109.780	C5	C3	H7	110.241
C5	C3	H9	115.325	C5	C6	H12	112.521
C5	C6	H14	109.288	C6	C4	H8	110.241
C6	C4	H10	115.325	C6	C5	H11	112.521
C6	C5	H13	109.288	H7	C3	H9	108.028
H8	C4	H10	108.028	H11	C5	H13	108.732
H12	C6	H14	108.732

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.420
2	C	0.421
3	C	-0.486
4	C	-0.486
5	C	-0.418
6	C	-0.418
7	H	0.242
8	H	0.242
9	H	0.236
10	H	0.236
11	H	0.212
12	H	0.212
13	H	0.214
14	H	0.214

	x	y	z
x	6.096	0.030	0.000
y	0.030	7.572	0.000
z	0.000	0.000	8.231

<r²>	155.958
(<r²>)^1/2	12.488

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)