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	hartrees
Energy at 0K	-270.497622
Energy at 298.15K	-270.507145
HF Energy	-270.497622
Nuclear repulsion energy	234.684443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3016	7.24
2	A	3046	3002	27.57
3	A	2987	2944	29.51
4	A	2979	2936	2.66
5	A	1760	1734	245.20
6	A	1485	1464	1.46
7	A	1424	1404	0.12
8	A	1316	1297	0.28
9	A	1280	1261	2.04
10	A	1199	1182	0.18
11	A	1149	1133	0.29
12	A	1016	1001	0.85
13	A	947	934	0.22
14	A	879	866	0.44
15	A	790	778	2.08
16	A	692	682	1.92
17	A	558	550	5.33
18	A	229	225	0.17
19	B	3060	3016	31.21
20	B	3051	3007	37.68
21	B	2993	2950	46.60
22	B	2979	2936	8.15
23	B	1473	1452	4.61
24	B	1424	1403	19.37
25	B	1317	1298	2.38
26	B	1272	1253	4.99
27	B	1230	1212	2.07
28	B	1145	1129	0.62
29	B	1111	1095	80.43
30	B	954	940	11.32
31	B	911	898	0.70
32	B	826	814	13.68
33	B	579	570	2.50
34	B	464	457	3.69
35	B	442	435	2.30
36	B	101	99	5.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.141
C2	0.000	0.000	0.928
C3	0.000	1.243	0.028
C4	0.000	-1.243	0.028
C5	0.301	0.712	-1.382
C6	-0.301	-0.712	-1.382
H7	-1.010	1.675	0.081
H8	1.010	-1.675	0.081
H9	0.694	1.998	0.407
H10	-0.694	-1.998	0.407
H11	-0.108	1.343	-2.177
H12	0.108	-1.343	-2.177
H13	1.387	0.653	-1.533
H14	-1.387	-0.653	-1.533

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2123	2.4512	2.4512	3.6062	3.6062	2.8406	2.8406	2.7348	2.7348	4.5230	4.5230	3.9809	3.9809
C2	1.2123		1.5346	1.5346	2.4361	2.4361	2.1318	2.1318	2.1786	2.1786	3.3851	3.3851	2.8999	2.8999
C3	2.4512	1.5346		2.4850	1.5357	2.4286	1.1001	3.0879	1.0940	3.3359	2.2097	3.3994	2.1696	2.8201
C4	2.4512	1.5346	2.4850		2.4286	1.5357	3.0879	1.1001	3.3359	1.0940	3.3994	2.2097	2.8201	2.1696
C5	3.6062	2.4361	1.5357	2.4286		1.5464	2.1875	2.8879	2.2380	3.3966	1.0942	2.2119	1.0978	2.1763
C6	3.6062	2.4361	2.4286	1.5357	1.5464		2.8879	2.1875	3.3966	2.2380	2.2119	1.0942	2.1763	1.0978
H7	2.8406	2.1318	1.1001	3.0879	2.1875	2.8879		3.9120	1.7650	3.7012	2.4542	3.9311	3.0651	2.8578
H8	2.8406	2.1318	3.0879	1.1001	2.8879	2.1875	3.9120		3.7012	1.7650	3.9311	2.4542	2.8578	3.0651
H9	2.7348	2.1786	1.0940	3.3359	2.2380	3.3966	1.7650	3.7012		4.2307	2.7841	4.2643	2.4606	3.8891
H10	2.7348	2.1786	3.3359	1.0940	3.3966	2.2380	3.7012	1.7650	4.2307		4.2643	2.7841	3.8891	2.4606
H11	4.5230	3.3851	2.2097	3.3994	1.0942	2.2119	2.4542	3.9311	2.7841	4.2643		2.6940	1.7673	2.4565
H12	4.5230	3.3851	3.3994	2.2097	2.2119	1.0942	3.9311	2.4542	4.2643	2.7841	2.6940		2.4565	1.7673
H13	3.9809	2.8999	2.1696	2.8201	1.0978	2.1763	3.0651	2.8578	2.4606	3.8891	1.7673	2.4565		3.0658
H14	3.9809	2.8999	2.8201	2.1696	2.1763	1.0978	2.8578	3.0651	3.8891	2.4606	2.4565	1.7673	3.0658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.938	O1	C2	C4	125.938
C2	C3	C5	105.012	C2	C3	H7	106.859
C2	C3	H9	110.836	C2	C4	C6	105.012
C2	C4	H8	106.859	C2	C4	H10	110.836
C3	C2	C4	108.124	C3	C5	C6	103.988
C3	C5	H11	113.260	C3	C5	H13	109.826
C4	C6	C5	103.988	C4	C6	H12	113.260
C4	C6	H14	109.826	C5	C3	H7	111.103
C5	C3	H9	115.629	C5	C6	H12	112.661
C5	C6	H14	109.608	C6	C4	H8	111.103
C6	C4	H10	115.629	C6	C5	H11	112.661
C6	C5	H13	109.608	H7	C3	H9	107.112
H8	C4	H10	107.112	H11	C5	H13	107.463
H12	C6	H14	107.463

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B97D3/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	-0.235
2	C	0.068
3	C	-0.204
4	C	-0.204
5	C	-0.225
6	C	-0.225
7	H	0.132
8	H	0.132
9	H	0.138
10	H	0.138
11	H	0.125
12	H	0.125
13	H	0.116
14	H	0.116

	x	y	z
x	7.273	0.072	0.000
y	0.072	9.143	0.000
z	0.000	0.000	9.832

<r²>	153.971
(<r²>)^1/2	12.409

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)