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	hartrees
Energy at 0K	-270.159122
Energy at 298.15K	-270.168663
HF Energy	-270.159122
Nuclear repulsion energy	232.674970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3023	6.50
2	A	3057	3015	20.42
3	A	2990	2949	23.39
4	A	2977	2936	7.34
5	A	1697	1674	162.82
6	A	1503	1482	2.35
7	A	1448	1428	0.06
8	A	1322	1304	0.06
9	A	1288	1271	3.02
10	A	1208	1191	0.03
11	A	1154	1138	0.16
12	A	1045	1030	1.05
13	A	968	955	0.47
14	A	894	881	0.61
15	A	807	795	0.35
16	A	712	702	1.25
17	A	565	558	5.74
18	A	219	216	0.08
19	B	3069	3026	32.89
20	B	3060	3018	21.13
21	B	2995	2954	37.29
22	B	2976	2935	6.04
23	B	1495	1475	6.76
24	B	1447	1427	25.13
25	B	1330	1312	2.77
26	B	1280	1262	2.31
27	B	1243	1226	0.08
28	B	1158	1142	0.29
29	B	1137	1121	94.37
30	B	973	959	16.76
31	B	924	912	1.03
32	B	839	828	13.78
33	B	585	577	2.91
34	B	459	453	2.38
35	B	442	435	4.45
36	B	107	105	5.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.169
C2	0.000	0.000	0.923
C3	0.000	1.249	0.028
C4	0.000	-1.249	0.028
C5	0.293	0.721	-1.393
C6	-0.293	-0.721	-1.393
H7	-1.010	1.705	0.087
H8	1.010	-1.705	0.087
H9	0.711	2.002	0.405
H10	-0.711	-2.002	0.405
H11	-0.139	1.352	-2.187
H12	0.139	-1.352	-2.187
H13	1.386	0.680	-1.561
H14	-1.386	-0.680	-1.561

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2458	2.4783	2.4783	3.6462	3.6462	2.8742	2.8742	2.7612	2.7612	4.5632	4.5632	4.0371	4.0371
C2	1.2458		1.5364	1.5364	2.4437	2.4437	2.1506	2.1506	2.1869	2.1869	3.3942	3.3942	2.9251	2.9251
C3	2.4783	1.5364		2.4979	1.5445	2.4470	1.1092	3.1219	1.1024	3.3493	2.2224	3.4192	2.1845	2.8579
C4	2.4783	1.5364	2.4979		2.4470	1.5445	3.1219	1.1092	3.3493	1.1024	3.4192	2.2224	2.8579	2.1845
C5	3.6462	2.4437	1.5445	2.4470		1.5568	2.2032	2.9304	2.2475	3.4147	1.1021	2.2249	1.1063	2.1931
C6	3.6462	2.4437	2.4470	1.5445	1.5568		2.9304	2.2032	3.4147	2.2475	2.2249	1.1021	2.1931	1.1063
H7	2.8742	2.1506	1.1092	3.1219	2.2032	2.9304		3.9623	1.7751	3.7325	2.4604	3.9786	3.0829	2.9228
H8	2.8742	2.1506	3.1219	1.1092	2.9304	2.2032	3.9623		3.7325	1.7751	3.9786	2.4604	2.9228	3.0829
H9	2.7612	2.1869	1.1024	3.3493	2.2475	3.4147	1.7751	3.7325		4.2495	2.8050	4.2776	2.4644	3.9317
H10	2.7612	2.1869	3.3493	1.1024	3.4147	2.2475	3.7325	1.7751	4.2495		4.2776	2.8050	3.9317	2.4644
H11	4.5632	3.3942	2.2224	3.4192	1.1021	2.2249	2.4604	3.9786	2.8050	4.2776		2.7173	1.7797	2.4643
H12	4.5632	3.3942	3.4192	2.2224	2.2249	1.1021	3.9786	2.4604	4.2776	2.8050	2.7173		2.4643	1.7797
H13	4.0371	2.9251	2.1845	2.8579	1.1063	2.1931	3.0829	2.9228	2.4644	3.9317	1.7797	2.4643		3.0871
H14	4.0371	2.9251	2.8579	2.1845	2.1931	1.1063	2.9228	3.0829	3.9317	2.4644	2.4643	1.7797	3.0871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.619	O1	C2	C4	125.619
C2	C3	C5	104.966	C2	C3	H7	107.665
C2	C3	H9	110.869	C2	C4	C6	104.966
C2	C4	H8	107.665	C2	C4	H10	110.869
C3	C2	C4	108.761	C3	C5	C6	104.187
C3	C5	H11	113.161	C3	C5	H13	109.895
C4	C6	C5	104.187	C4	C6	H12	113.161
C4	C6	H14	109.895	C5	C3	H7	111.190
C5	C3	H9	115.208	C5	C6	H12	112.474
C5	C6	H14	109.712	C6	C4	H8	111.190
C6	C4	H10	115.208	C6	C5	H11	112.474
C6	C5	H13	109.712	H7	C3	H9	106.765
H8	C4	H10	106.765	H11	C5	H13	107.392
H12	C6	H14	107.392

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBE/6-31G

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	-0.388
2	C	0.323
3	C	-0.349
4	C	-0.349
5	C	-0.304
6	C	-0.304
7	H	0.189
8	H	0.189
9	H	0.184
10	H	0.184
11	H	0.154
12	H	0.154
13	H	0.158
14	H	0.158

	x	y	z
x	6.408	0.022	0.000
y	0.022	7.901	0.000
z	0.000	0.000	8.757

<r²>	155.962
(<r²>)^1/2	12.488

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)