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	hartrees
Energy at 0K	-270.291890
Energy at 298.15K	-270.301538
HF Energy	-270.005132
Nuclear repulsion energy	235.126934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3162	5.98
2	A	3149	3149	19.09
3	A	3088	3088	23.05
4	A	3083	3083	4.48
5	A	1827	1827	182.41
6	A	1545	1545	0.64
7	A	1487	1487	0.03
8	A	1371	1371	0.65
9	A	1332	1332	0.75
10	A	1244	1244	0.01
11	A	1195	1195	0.30
12	A	1052	1052	0.65
13	A	979	979	0.14
14	A	913	913	0.24
15	A	826	826	0.79
16	A	721	721	1.29
17	A	570	570	4.47
18	A	239	239	0.07
19	B	3163	3163	28.75
20	B	3154	3154	26.71
21	B	3093	3093	36.43
22	B	3082	3082	7.52
23	B	1531	1531	3.86
24	B	1487	1487	15.61
25	B	1368	1368	4.06
26	B	1322	1322	6.90
27	B	1273	1273	2.25
28	B	1183	1183	18.05
29	B	1176	1176	56.06
30	B	986	986	9.26
31	B	939	939	0.71
32	B	860	860	9.45
33	B	589	589	2.43
34	B	471	471	4.52
35	B	452	452	4.20
36	B	102	102	4.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.922
C3	0.000	1.242	0.027
C4	0.000	-1.242	0.027
C5	0.306	0.708	-1.377
C6	-0.306	-0.708	-1.377
H7	-1.005	1.676	0.074
H8	1.005	-1.676	0.074
H9	0.694	1.993	0.406
H10	-0.694	-1.993	0.406
H11	-0.091	1.339	-2.174
H12	0.091	-1.339	-2.174
H13	1.388	0.641	-1.522
H14	-1.388	-0.641	-1.522

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2150	2.4486	2.4486	3.5986	3.5986	2.8425	2.8425	2.7300	2.7300	4.5156	4.5156	3.9660	3.9660
C2	1.2150		1.5310	1.5310	2.4258	2.4258	2.1309	2.1309	2.1728	2.1728	3.3749	3.3749	2.8832	2.8832
C3	2.4486	1.5310		2.4840	1.5334	2.4229	1.0959	3.0868	1.0905	3.3303	2.2054	3.3934	2.1652	2.8057
C4	2.4486	1.5310	2.4840		2.4229	1.5334	3.0868	1.0959	3.3303	1.0905	3.3934	2.2054	2.8057	2.1652
C5	3.5986	2.4258	1.5334	2.4229		1.5429	2.1817	2.8776	2.2319	3.3878	1.0907	2.2072	1.0942	2.1703
C6	3.5986	2.4258	2.4229	1.5334	1.5429		2.8776	2.1817	3.3878	2.2319	2.2072	1.0907	2.1703	1.0942
H7	2.8425	2.1309	1.0959	3.0868	2.1817	2.8776		3.9089	1.7601	3.6974	2.4497	3.9172	3.0569	2.8392
H8	2.8425	2.1309	3.0868	1.0959	2.8776	2.1817	3.9089		3.6974	1.7601	3.9172	2.4497	2.8392	3.0569
H9	2.7300	2.1728	1.0905	3.3303	2.2319	3.3878	1.7601	3.6974		4.2210	2.7749	4.2570	2.4548	3.8716
H10	2.7300	2.1728	3.3303	1.0905	3.3878	2.2319	3.6974	1.7601	4.2210		4.2570	2.7749	3.8716	2.4548
H11	4.5156	3.3749	2.2054	3.3934	1.0907	2.2072	2.4497	3.9172	2.7749	4.2570		2.6840	1.7608	2.4551
H12	4.5156	3.3749	3.3934	2.2054	2.2072	1.0907	3.9172	2.4497	4.2570	2.7749	2.6840		2.4551	1.7608
H13	3.9660	2.8832	2.1652	2.8057	1.0942	2.1703	3.0569	2.8392	2.4548	3.8716	1.7608	2.4551		3.0578
H14	3.9660	2.8832	2.8057	2.1652	2.1703	1.0942	2.8392	3.0569	3.8716	2.4548	2.4551	1.7608	3.0578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.784	O1	C2	C4	125.784
C2	C3	C5	104.675	C2	C3	H7	107.261
C2	C3	H9	110.843	C2	C4	C6	104.675
C2	C4	H8	107.261	C2	C4	H10	110.843
C3	C2	C4	108.433	C3	C5	C6	103.921
C3	C5	H11	113.292	C3	C5	H13	109.851
C4	C6	C5	103.921	C4	C6	H12	113.292
C4	C6	H14	109.851	C5	C3	H7	111.059
C5	C3	H9	115.521	C5	C6	H12	112.753
C5	C6	H14	109.592	C6	C4	H8	111.059
C6	C4	H10	115.521	C6	C5	H11	112.753
C6	C5	H13	109.592	H7	C3	H9	107.229
H8	C4	H10	107.229	H11	C5	H13	107.398
H12	C6	H14	107.398

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/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	-0.437
2	C	0.414
3	C	-0.269
4	C	-0.269
5	C	-0.217
6	C	-0.217
7	H	0.138
8	H	0.138
9	H	0.136
10	H	0.136
11	H	0.111
12	H	0.111
13	H	0.112
14	H	0.112

	x	y	z
x	6.379	0.044	0.000
y	0.044	7.728	0.000
z	0.000	0.000	8.469

<r²>	153.107
(<r²>)^1/2	12.374

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)