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	hartrees
Energy at 0K	-270.584150
Energy at 298.15K	-270.593726
HF Energy	-270.584150
Nuclear repulsion energy	234.678184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2996	6.37
2	A	3106	2985	22.07
3	A	3047	2928	23.63
4	A	3040	2921	4.77
5	A	1845	1773	211.12
6	A	1523	1463	0.74
7	A	1463	1406	0.12
8	A	1351	1298	0.66
9	A	1313	1262	0.73
10	A	1225	1177	0.01
11	A	1178	1132	0.37
12	A	1035	994	0.59
13	A	966	928	0.14
14	A	897	862	0.23
15	A	811	779	1.03
16	A	709	681	1.18
17	A	565	543	5.01
18	A	231	222	0.07
19	B	3120	2997	29.09
20	B	3111	2989	29.71
21	B	3053	2934	39.59
22	B	3039	2920	7.22
23	B	1509	1450	3.69
24	B	1463	1406	15.93
25	B	1350	1297	4.78
26	B	1303	1252	5.98
27	B	1257	1208	1.63
28	B	1169	1123	5.41
29	B	1154	1109	75.52
30	B	972	934	9.21
31	B	927	891	0.90
32	B	846	812	10.45
33	B	585	562	2.76
34	B	468	450	4.49
35	B	449	431	3.65
36	B	98	94	5.07

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.927
C3	0.000	1.244	0.030
C4	0.000	-1.244	0.030
C5	0.298	0.714	-1.382
C6	-0.298	-0.714	-1.382
H7	-1.006	1.683	0.085
H8	1.006	-1.683	0.085
H9	0.697	1.997	0.407
H10	-0.697	-1.997	0.407
H11	-0.114	1.343	-2.176
H12	0.114	-1.343	-2.176
H13	1.382	0.662	-1.539
H14	-1.382	-0.662	-1.539

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2110	2.4484	2.4484	3.6042	3.6042	2.8396	2.8396	2.7339	2.7339	4.5197	4.5197	3.9835	3.9835
C2	1.2110		1.5342	1.5342	2.4353	2.4353	2.1343	2.1343	2.1786	2.1786	3.3831	3.3831	2.9034	2.9034
C3	2.4484	1.5342		2.4884	1.5370	2.4322	1.0989	3.0958	1.0932	3.3369	2.2106	3.4014	2.1703	2.8288
C4	2.4484	1.5342	2.4884		2.4322	1.5370	3.0958	1.0989	3.3369	1.0932	3.4014	2.2106	2.8288	2.1703
C5	3.6042	2.4353	1.5370	2.4322		1.5474	2.1885	2.8978	2.2370	3.3970	1.0934	2.2124	1.0969	2.1773
C6	3.6042	2.4353	2.4322	1.5370	1.5474		2.8978	2.1885	3.3970	2.2370	2.2124	1.0934	2.1773	1.0969
H7	2.8396	2.1343	1.0989	3.0958	2.1885	2.8978		3.9216	1.7615	3.7073	2.4536	3.9394	3.0631	2.8763
H8	2.8396	2.1343	3.0958	1.0989	2.8978	2.1885	3.9216		3.7073	1.7615	3.9394	2.4536	2.8763	3.0631
H9	2.7339	2.1786	1.0932	3.3369	2.2370	3.3970	1.7615	3.7073		4.2309	2.7846	4.2620	2.4571	3.8958
H10	2.7339	2.1786	3.3369	1.0932	3.3970	2.2370	3.7073	1.7615	4.2309		4.2620	2.7846	3.8958	2.4571
H11	4.5197	3.3831	2.2106	3.4014	1.0934	2.2124	2.4536	3.9394	2.7846	4.2620		2.6953	1.7633	2.4561
H12	4.5197	3.3831	3.4014	2.2106	2.2124	1.0934	3.9394	2.4536	4.2620	2.7846	2.6953		2.4561	1.7633
H13	3.9835	2.9034	2.1703	2.8288	1.0969	2.1773	3.0631	2.8763	2.4571	3.8958	1.7633	2.4561		3.0651
H14	3.9835	2.9034	2.8288	2.1703	2.1773	1.0969	2.8763	3.0631	3.8958	2.4571	2.4561	1.7633	3.0651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.809	O1	C2	C4	125.809
C2	C3	C5	104.925	C2	C3	H7	107.141
C2	C3	H9	110.915	C2	C4	C6	104.925
C2	C4	H8	107.141	C2	C4	H10	110.915
C3	C2	C4	108.382	C3	C5	C6	104.101
C3	C5	H11	113.289	C3	C5	H13	109.844
C4	C6	C5	104.101	C4	C6	H12	113.289
C4	C6	H14	109.844	C5	C3	H7	111.167
C5	C3	H9	115.502	C5	C6	H12	112.681
C5	C6	H14	109.676	C6	C4	H8	111.167
C6	C4	H10	115.502	C6	C5	H11	112.681
C6	C5	H13	109.676	H7	C3	H9	106.943
H8	C4	H10	106.943	H11	C5	H13	107.230
H12	C6	H14	107.230

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYPultrafine/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	-0.447
2	C	0.416
3	C	-0.253
4	C	-0.253
5	C	-0.204
6	C	-0.204
7	H	0.133
8	H	0.133
9	H	0.129
10	H	0.129
11	H	0.103
12	H	0.103
13	H	0.107
14	H	0.107

	x	y	z
x	6.447	0.046	0.000
y	0.046	7.871	0.000
z	0.000	0.000	8.552

<r²>	153.560
(<r²>)^1/2	12.392

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)