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	hartrees
Energy at 0K	-270.670724
Energy at 298.15K	-270.680364
HF Energy	-270.670724
Nuclear repulsion energy	235.302727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	2997	6.31
2	A	3093	2986	24.10
3	A	3036	2931	24.27
4	A	3028	2923	1.84
5	A	1814	1751	258.09
6	A	1517	1465	1.90
7	A	1457	1407	0.00
8	A	1347	1300	0.05
9	A	1313	1267	2.16
10	A	1225	1183	0.05
11	A	1179	1139	0.49
12	A	1035	1000	0.70
13	A	971	937	0.19
14	A	896	865	0.45
15	A	810	782	1.77
16	A	711	686	1.40
17	A	572	552	5.36
18	A	230	223	0.14
19	B	3105	2998	26.44
20	B	3097	2989	30.50
21	B	3043	2937	41.33
22	B	3028	2923	5.60
23	B	1504	1452	5.13
24	B	1456	1406	20.94
25	B	1350	1303	1.90
26	B	1303	1258	6.18
27	B	1261	1218	1.44
28	B	1174	1134	1.43
29	B	1149	1109	76.28
30	B	972	939	11.32
31	B	931	899	0.93
32	B	844	815	11.25
33	B	591	571	2.67
34	B	476	459	4.90
35	B	454	439	3.21
36	B	105	102	5.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.131
C2	0.000	0.000	0.925
C3	0.000	1.241	0.031
C4	0.000	-1.241	0.031
C5	0.295	0.714	-1.379
C6	-0.295	-0.714	-1.379
H7	-1.003	1.679	0.090
H8	1.003	-1.679	0.090
H9	0.698	1.989	0.407
H10	-0.698	-1.989	0.407
H11	-0.124	1.340	-2.168
H12	0.124	-1.340	-2.168
H13	1.375	0.667	-1.541
H14	-1.375	-0.667	-1.541

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2060	2.4392	2.4392	3.5946	3.5946	2.8273	2.8273	2.7230	2.7230	4.5047	4.5047	3.9780	3.9780
C2	1.2060		1.5293	1.5293	2.4306	2.4306	2.1269	2.1269	2.1705	2.1705	3.3730	3.3730	2.9018	2.9018
C3	2.4392	1.5293		2.4814	1.5343	2.4283	1.0960	3.0879	1.0902	3.3254	2.2045	3.3927	2.1665	2.8289
C4	2.4392	1.5293	2.4814		2.4283	1.5343	3.0879	1.0960	3.3254	1.0902	3.3927	2.2045	2.8289	2.1665
C5	3.5946	2.4306	1.5343	2.4283		1.5444	2.1848	2.8958	2.2318	3.3885	1.0902	2.2066	1.0938	2.1728
C6	3.5946	2.4306	2.4283	1.5343	1.5444		2.8958	2.1848	3.3885	2.2318	2.2066	1.0902	2.1728	1.0938
H7	2.8273	2.1269	1.0960	3.0879	2.1848	2.8958		3.9116	1.7578	3.6943	2.4460	3.9345	3.0562	2.8814
H8	2.8273	2.1269	3.0879	1.0960	2.8958	2.1848	3.9116		3.6943	1.7578	3.9345	2.4460	2.8814	3.0562
H9	2.7230	2.1705	1.0902	3.3254	2.2318	3.3885	1.7578	3.6943		4.2155	2.7797	4.2476	2.4502	3.8922
H10	2.7230	2.1705	3.3254	1.0902	3.3885	2.2318	3.6943	1.7578	4.2155		4.2476	2.7797	3.8922	2.4502
H11	4.5047	3.3730	2.2045	3.3927	1.0902	2.2066	2.4460	3.9345	2.7797	4.2476		2.6916	1.7587	2.4468
H12	4.5047	3.3730	3.3927	2.2045	2.2066	1.0902	3.9345	2.4460	4.2476	2.7797	2.6916		2.4468	1.7587
H13	3.9780	2.9018	2.1665	2.8289	1.0938	2.1728	3.0562	2.8814	2.4502	3.8922	1.7587	2.4468		3.0570
H14	3.9780	2.9018	2.8289	2.1665	2.1728	1.0938	2.8814	3.0562	3.8922	2.4502	2.4468	1.7587	3.0570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.779	O1	C2	C4	125.779
C2	C3	C5	105.003	C2	C3	H7	107.063
C2	C3	H9	110.790	C2	C4	C6	105.003
C2	C4	H8	107.063	C2	C4	H10	110.790
C3	C2	C4	108.442	C3	C5	C6	104.133
C3	C5	H11	113.182	C3	C5	H13	109.912
C4	C6	C5	104.133	C4	C6	H12	113.182
C4	C6	H14	109.912	C5	C3	H7	111.231
C5	C3	H9	115.458	C5	C6	H12	112.619
C5	C6	H14	109.713	C6	C4	H8	111.231
C6	C4	H10	115.458	C6	C5	H11	112.619
C6	C5	H13	109.713	H7	C3	H9	107.038
H8	C4	H10	107.038	H11	C5	H13	107.267
H12	C6	H14	107.267

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/TZVP

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	-0.260
2	C	0.125
3	C	-0.252
4	C	-0.252
5	C	-0.250
6	C	-0.250
7	H	0.149
8	H	0.149
9	H	0.153
10	H	0.153
11	H	0.138
12	H	0.138
13	H	0.130
14	H	0.130

	x	y	z
x	7.140	0.068	0.000
y	0.068	8.856	0.000
z	0.000	0.000	9.563

<r²>	153.510
(<r²>)^1/2	12.390

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)