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	hartrees
Energy at 0K	-268.999281
Energy at 298.15K	-269.008937
HF Energy	-268.999281
Nuclear repulsion energy	233.952035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3022	6.38
2	A	3137	3016	11.84
3	A	3074	2955	17.10
4	A	3058	2939	5.86
5	A	1787	1718	146.56
6	A	1549	1489	3.28
7	A	1493	1435	0.34
8	A	1369	1315	0.02
9	A	1332	1281	8.67
10	A	1257	1208	0.09
11	A	1187	1141	0.03
12	A	1053	1012	1.01
13	A	1004	965	0.61
14	A	906	871	0.86
15	A	813	782	0.05
16	A	712	684	1.06
17	A	565	543	5.48
18	A	238	229	0.07
19	B	3149	3027	21.93
20	B	3139	3017	13.61
21	B	3080	2960	26.58
22	B	3057	2938	3.49
23	B	1540	1480	9.34
24	B	1493	1435	29.34
25	B	1369	1316	0.22
26	B	1336	1284	1.48
27	B	1284	1234	0.26
28	B	1211	1164	0.24
29	B	1127	1083	85.48
30	B	982	943	21.54
31	B	951	914	1.15
32	B	857	824	19.78
33	B	591	568	3.02
34	B	477	459	0.58
35	B	449	432	6.03
36	B	100	96	4.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.157
C2	0.000	0.000	0.930
C3	0.000	1.244	0.023
C4	0.000	-1.244	0.023
C5	0.317	0.709	-1.385
C6	-0.317	-0.709	-1.385
H7	-1.014	1.671	0.051
H8	1.014	-1.671	0.051
H9	0.696	1.999	0.401
H10	-0.696	-1.999	0.401
H11	-0.080	1.345	-2.181
H12	0.080	-1.345	-2.181
H13	1.403	0.622	-1.515
H14	-1.403	-0.622	-1.515

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2269	2.4694	2.4694	3.6261	3.6261	2.8728	2.8728	2.7501	2.7501	4.5422	4.5422	3.9795	3.9795
C2	1.2269		1.5390	1.5390	2.4418	2.4418	2.1428	2.1428	2.1814	2.1814	3.3902	3.3902	2.8866	2.8866
C3	2.4694	1.5390		2.4873	1.5396	2.4284	1.1007	3.0859	1.0938	3.3374	2.2081	3.4012	2.1730	2.7955
C4	2.4694	1.5390	2.4873		2.4284	1.5396	3.0859	1.1007	3.3374	1.0938	3.4012	2.2081	2.7955	2.1730
C5	3.6261	2.4418	1.5396	2.4284		1.5530	2.1817	2.8658	2.2351	3.3978	1.0935	2.2156	1.0975	2.1784
C6	3.6261	2.4418	2.4284	1.5396	1.5530		2.8658	2.1817	3.3978	2.2351	2.2156	1.0935	2.1784	1.0975
H7	2.8728	2.1428	1.1007	3.0859	2.1817	2.8658		3.9089	1.7757	3.6997	2.4414	3.9086	3.0653	2.8036
H8	2.8728	2.1428	3.0859	1.1007	2.8658	2.1817	3.9089		3.6997	1.7757	3.9086	2.4414	2.8036	3.0653
H9	2.7501	2.1814	1.0938	3.3374	2.2351	3.3978	1.7757	3.6997		4.2325	2.7737	4.2690	2.4627	3.8653
H10	2.7501	2.1814	3.3374	1.0938	3.3978	2.2351	3.6997	1.7757	4.2325		4.2690	2.7737	3.8653	2.4627
H11	4.5422	3.3902	2.2081	3.4012	1.0935	2.2156	2.4414	3.9086	2.7737	4.2690		2.6955	1.7797	2.4623
H12	4.5422	3.3902	3.4012	2.2081	2.2156	1.0935	3.9086	2.4414	4.2690	2.7737	2.6955		2.4623	1.7797
H13	3.9795	2.8866	2.1730	2.7955	1.0975	2.1784	3.0653	2.8036	2.4627	3.8653	1.7797	2.4623		3.0693
H14	3.9795	2.8866	2.7955	2.1730	2.1784	1.0975	2.8036	3.0653	3.8653	2.4627	2.4623	1.7797	3.0693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.089	O1	C2	C4	126.089
C2	C3	C5	104.965	C2	C3	H7	107.379
C2	C3	H9	110.769	C2	C4	C6	104.965
C2	C4	H8	107.379	C2	C4	H10	110.769
C3	C2	C4	107.823	C3	C5	C6	103.482
C3	C5	H11	112.884	C3	C5	H13	109.842
C4	C6	C5	103.482	C4	C6	H12	112.884
C4	C6	H14	109.842	C5	C3	H7	110.338
C5	C3	H9	115.107	C5	C6	H12	112.531
C5	C6	H14	109.349	C6	C4	H8	110.338
C6	C4	H10	115.107	C6	C5	H11	112.531
C6	C5	H13	109.349	H7	C3	H9	108.030
H8	C4	H10	108.030	H11	C5	H13	108.639
H12	C6	H14	108.639

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3PW91/3-21G

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	-0.456
2	C	0.457
3	C	-0.513
4	C	-0.513
5	C	-0.438
6	C	-0.438
7	H	0.253
8	H	0.253
9	H	0.250
10	H	0.250
11	H	0.224
12	H	0.224
13	H	0.224
14	H	0.224

	x	y	z
x	5.978	0.028	0.000
y	0.028	7.302	0.000
z	0.000	0.000	7.983

<r²>	154.235
(<r²>)^1/2	12.419

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)