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	hartrees
Energy at 0K	-267.368098
Energy at 298.15K	-267.378015
HF Energy	-267.368098
Nuclear repulsion energy	235.425277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2967	6.83
2	A	3281	2962	16.45
3	A	3222	2909	17.86
4	A	3213	2900	6.40
5	A	1958	1767	194.93
6	A	1663	1501	2.13
7	A	1610	1453	0.82
8	A	1481	1337	0.33
9	A	1452	1310	4.23
10	A	1356	1224	0.03
11	A	1290	1164	0.77
12	A	1097	990	0.86
13	A	1083	977	0.00
14	A	932	841	0.63
15	A	868	783	0.01
16	A	757	684	0.22
17	A	610	551	6.39
18	A	248	223	0.03
19	B	3293	2972	29.38
20	B	3282	2963	18.59
21	B	3227	2912	31.57
22	B	3211	2899	7.03
23	B	1652	1491	7.78
24	B	1609	1453	26.13
25	B	1487	1342	0.26
26	B	1453	1311	0.92
27	B	1391	1256	0.15
28	B	1317	1189	0.61
29	B	1217	1098	77.48
30	B	1039	938	11.18
31	B	1007	909	12.96
32	B	915	826	11.12
33	B	633	572	3.78
34	B	510	461	1.39
35	B	480	433	11.29
36	B	95	85	5.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.132
C2	0.000	0.000	0.925
C3	0.000	1.242	0.032
C4	0.000	-1.242	0.032
C5	0.312	0.711	-1.380
C6	-0.312	-0.711	-1.380
H7	-0.995	1.677	0.063
H8	0.995	-1.677	0.063
H9	0.701	1.978	0.401
H10	-0.701	-1.978	0.401
H11	-0.092	1.340	-2.161
H12	0.092	-1.340	-2.161
H13	1.384	0.634	-1.518
H14	-1.384	-0.634	-1.518

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2067	2.4394	2.4394	3.5966	3.5966	2.8429	2.8429	2.7201	2.7201	4.4977	4.4977	3.9549	3.9549
C2	1.2067		1.5298	1.5298	2.4324	2.4324	2.1321	2.1321	2.1631	2.1631	3.3654	3.3654	2.8790	2.8790
C3	2.4394	1.5298		2.4846	1.5410	2.4305	1.0866	3.0844	1.0810	3.3164	2.1971	3.3891	2.1657	2.8005
C4	2.4394	1.5298	2.4846		2.4305	1.5410	3.0844	1.0866	3.3164	1.0810	3.3891	2.1971	2.8005	2.1657
C5	3.5966	2.4324	1.5410	2.4305		1.5525	2.1737	2.8727	2.2204	3.3807	1.0806	2.2054	1.0842	2.1693
C6	3.5966	2.4324	2.4305	1.5410	1.5525		2.8727	2.1737	3.3807	2.2204	2.2054	1.0806	2.1693	1.0842
H7	2.8429	2.1321	1.0866	3.0844	2.1737	2.8727		3.9002	1.7556	3.6825	2.4240	3.9024	3.0415	2.8275
H8	2.8429	2.1321	3.0844	1.0866	2.8727	2.1737	3.9002		3.6825	1.7556	3.9024	2.4240	2.8275	3.0415
H9	2.7201	2.1631	1.0810	3.3164	2.2204	3.3807	1.7556	3.6825		4.1973	2.7565	4.2361	2.4407	3.8546
H10	2.7201	2.1631	3.3164	1.0810	3.3807	2.2204	3.6825	1.7556	4.1973		4.2361	2.7565	3.8546	2.4407
H11	4.4977	3.3654	2.1971	3.3891	1.0806	2.2054	2.4240	3.9024	2.7565	4.2361		2.6862	1.7575	2.4459
H12	4.4977	3.3654	3.3891	2.1971	2.2054	1.0806	3.9024	2.4240	4.2361	2.7565	2.6862		2.4459	1.7575
H13	3.9549	2.8790	2.1657	2.8005	1.0842	2.1693	3.0415	2.8275	2.4407	3.8546	1.7575	2.4459		3.0456
H14	3.9549	2.8790	2.8005	2.1657	2.1693	1.0842	2.8275	3.0415	3.8546	2.4407	2.4459	1.7575	3.0456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.701	O1	C2	C4	125.701
C2	C3	C5	104.764	C2	C3	H7	107.956
C2	C3	H9	110.715	C2	C4	C6	104.764
C2	C4	H8	107.956	C2	C4	H10	110.715
C3	C2	C4	108.599	C3	C5	C6	103.567
C3	C5	H11	112.698	C3	C5	H13	109.950
C4	C6	C5	103.567	C4	C6	H12	112.698
C4	C6	H14	109.950	C5	C3	H7	110.439
C5	C3	H9	114.601	C5	C6	H12	112.538
C5	C6	H14	109.435	C6	C4	H8	110.439
C6	C4	H10	114.601	C6	C5	H11	112.538
C6	C5	H13	109.435	H7	C3	H9	108.175
H8	C4	H10	108.175	H11	C5	H13	108.557
H12	C6	H14	108.557

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/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	-0.565
2	C	0.573
3	C	-0.526
4	C	-0.526
5	C	-0.431
6	C	-0.431
7	H	0.253
8	H	0.253
9	H	0.255
10	H	0.255
11	H	0.225
12	H	0.225
13	H	0.220
14	H	0.220

	x	y	z
x	5.817	0.033	0.000
y	0.033	6.915	0.000
z	0.000	0.000	7.709

<r²>	153.421
(<r²>)^1/2	12.386

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)