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	hartrees
Energy at 0K	-265.547641
Energy at 298.15K	-265.557417
HF Energy	-265.547641
Nuclear repulsion energy	233.750646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3051	0.33
2	A	3725	3041	0.03
3	A	3621	2957	1.54
4	A	3607	2945	1.23
5	A	2143	1750	39.30
6	A	1838	1501	0.04
7	A	1798	1468	0.00
8	A	1650	1347	3.55
9	A	1597	1304	1.80
10	A	1464	1196	0.99
11	A	1429	1167	0.09
12	A	1247	1018	0.38
13	A	1182	965	0.01
14	A	1073	876	0.00
15	A	959	783	0.08
16	A	868	709	0.24
17	A	650	531	1.23
18	A	233	190	0.00
19	B	3742	3055	3.10
20	B	3726	3042	0.03
21	B	3617	2953	2.18
22	B	3606	2944	0.99
23	B	1823	1488	0.37
24	B	1798	1468	3.55
25	B	1636	1336	5.50
26	B	1577	1288	3.43
27	B	1495	1221	0.13
28	B	1378	1125	30.80
29	B	1370	1118	22.71
30	B	1159	946	5.01
31	B	1107	904	0.71
32	B	988	807	2.75
33	B	670	547	2.21
34	B	517	422	7.60
35	B	506	413	4.97
36	B	95	77	2.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.152
C2	0.000	0.000	0.937
C3	0.000	1.259	0.030
C4	0.000	-1.259	0.030
C5	0.286	0.719	-1.386
C6	-0.286	-0.719	-1.386
H7	-0.981	1.729	0.076
H8	0.981	-1.729	0.076
H9	0.734	1.988	0.365
H10	-0.734	-1.988	0.365
H11	-0.162	1.336	-2.161
H12	0.162	-1.336	-2.161
H13	1.359	0.688	-1.560
H14	-1.359	-0.688	-1.560

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2151	2.4670	2.4670	3.6218	3.6218	2.8743	2.8743	2.7721	2.7721	4.5180	4.5180	4.0125	4.0125
C2	1.2151		1.5514	1.5514	2.4486	2.4486	2.1665	2.1665	2.1948	2.1948	3.3776	3.3776	2.9249	2.9249
C3	2.4670	1.5514		2.5182	1.5427	2.4499	1.0889	3.1456	1.0871	3.3455	2.1988	3.4005	2.1685	2.8579
C4	2.4670	1.5514	2.5182		2.4499	1.5427	3.1456	1.0889	3.3455	1.0871	3.4005	2.1988	2.8579	2.1685
C5	3.6218	2.4486	1.5427	2.4499		1.5477	2.1824	2.9356	2.2081	3.3813	1.0867	2.1999	1.0877	2.1713
C6	3.6218	2.4486	2.4499	1.5427	1.5477		2.9356	2.1824	3.3813	2.2081	2.1999	1.0867	2.1713	1.0877
H7	2.8743	2.1665	1.0889	3.1456	2.1824	2.9356		3.9764	1.7585	3.7363	2.4146	3.9633	3.0391	2.9435
H8	2.8743	2.1665	3.1456	1.0889	2.9356	2.1824	3.9764		3.7363	1.7585	3.9633	2.4146	2.9435	3.0391
H9	2.7721	2.1948	1.0871	3.3455	2.2081	3.3813	1.7585	3.7363		4.2379	2.7581	4.2134	2.4050	3.9046
H10	2.7721	2.1948	3.3455	1.0871	3.3813	2.2081	3.7363	1.7585	4.2379		4.2134	2.7581	3.9046	2.4050
H11	4.5180	3.3776	2.1988	3.4005	1.0867	2.1999	2.4146	3.9633	2.7581	4.2134		2.6916	1.7588	2.4269
H12	4.5180	3.3776	3.4005	2.1988	2.1999	1.0867	3.9633	2.4146	4.2134	2.7581	2.6916		2.4269	1.7588
H13	4.0125	2.9249	2.1685	2.8579	1.0877	2.1713	3.0391	2.9435	2.4050	3.9046	1.7588	2.4269		3.0461
H14	4.0125	2.9249	2.8579	2.1685	2.1713	1.0877	2.9435	3.0391	3.9046	2.4050	2.4269	1.7588	3.0461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.751	O1	C2	C4	125.751
C2	C3	C5	104.628	C2	C3	H7	109.022
C2	C3	H9	111.363	C2	C4	C6	104.628
C2	C4	H8	109.022	C2	C4	H10	111.363
C3	C2	C4	108.498	C3	C5	C6	104.889
C3	C5	H11	112.325	C3	C5	H13	109.848
C4	C6	C5	104.889	C4	C6	H12	112.325
C4	C6	H14	109.848	C5	C3	H7	110.882
C5	C3	H9	113.069	C5	C6	H12	112.058
C5	C6	H14	109.721	C6	C4	H8	110.882
C6	C4	H10	113.069	C6	C5	H11	112.058
C6	C5	H13	109.721	H7	C3	H9	107.835
H8	C4	H10	107.835	H11	C5	H13	107.974
H12	C6	H14	107.974

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/STO-3G

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	-0.230
2	C	0.205
3	C	-0.134
4	C	-0.134
5	C	-0.103
6	C	-0.103
7	H	0.067
8	H	0.067
9	H	0.068
10	H	0.068
11	H	0.059
12	H	0.059
13	H	0.056
14	H	0.056

	x	y	z
x	3.292	0.010	0.000
y	0.010	3.994	0.000
z	0.000	0.000	4.792

<r²>	153.570
(<r²>)^1/2	12.392

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)