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	hartrees
Energy at 0K	-269.210832
Energy at 298.15K	-269.220367
HF Energy	-269.210832
Nuclear repulsion energy	237.389936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3015	3.71
2	A	3037	3004	13.75
3	A	2968	2936	17.99
4	A	2956	2923	1.83
5	A	1814	1794	233.67
6	A	1430	1414	4.47
7	A	1364	1349	0.09
8	A	1285	1271	0.03
9	A	1252	1239	6.58
10	A	1169	1156	1.10
11	A	1145	1133	0.00
12	A	1026	1015	0.83
13	A	921	911	1.57
14	A	905	895	0.10
15	A	812	803	2.03
16	A	696	688	0.67
17	A	549	543	6.80
18	A	237	234	0.20
19	B	3048	3015	4.97
20	B	3041	3008	16.09
21	B	2976	2944	30.14
22	B	2957	2925	0.42
23	B	1418	1402	9.92
24	B	1363	1348	30.23
25	B	1293	1279	2.86
26	B	1241	1227	15.54
27	B	1209	1195	15.09
28	B	1145	1132	69.44
29	B	1113	1101	2.53
30	B	966	955	11.67
31	B	888	879	0.77
32	B	829	820	13.44
33	B	572	566	2.64
34	B	464	459	5.54
35	B	437	432	1.76
36	B	112	111	5.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.116
C2	0.000	0.000	0.911
C3	0.000	1.220	0.024
C4	0.000	-1.220	0.024
C5	0.309	0.695	-1.361
C6	-0.309	-0.695	-1.361
H7	-1.023	1.637	0.069
H8	1.023	-1.637	0.069
H9	0.671	1.994	0.419
H10	-0.671	-1.994	0.419
H11	-0.068	1.334	-2.171
H12	0.068	-1.334	-2.171
H13	1.401	0.613	-1.494
H14	-1.401	-0.613	-1.494

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2047	2.4222	2.4222	3.5594	3.5594	2.8135	2.8135	2.7034	2.7034	4.4900	4.4900	3.9208	3.9208
C2	1.2047		1.5089	1.5089	2.3964	2.3964	2.1060	2.1060	2.1609	2.1609	3.3590	3.3590	2.8504	2.8504
C3	2.4222	1.5089		2.4402	1.5126	2.3837	1.1054	3.0350	1.0980	3.3071	2.1983	3.3679	2.1528	2.7616
C4	2.4222	1.5089	2.4402		2.3837	1.5126	3.0350	1.1054	3.3071	1.0980	3.3679	2.1983	2.7616	2.1528
C5	3.5594	2.3964	1.5126	2.3837		1.5223	2.1693	2.8275	2.2324	3.3707	1.0980	2.1983	1.1026	2.1574
C6	3.5594	2.3964	2.3837	1.5126	1.5223		2.8275	2.1693	3.3707	2.2324	2.1983	1.0980	2.1574	1.1026
H7	2.8135	2.1060	1.1054	3.0350	2.1693	2.8275		3.8605	1.7663	3.6646	2.4537	3.8772	3.0604	2.7659
H8	2.8135	2.1060	3.0350	1.1054	2.8275	2.1693	3.8605		3.6646	1.7663	3.8772	2.4537	2.7659	3.0604
H9	2.7034	2.1609	1.0980	3.3071	2.2324	3.3707	1.7663	3.6646		4.2080	2.7723	4.2595	2.4693	3.8405
H10	2.7034	2.1609	3.3071	1.0980	3.3707	2.2324	3.6646	1.7663	4.2080		4.2595	2.7723	3.8405	2.4693
H11	4.4900	3.3590	2.1983	3.3679	1.0980	2.1983	2.4537	3.8772	2.7723	4.2595		2.6714	1.7703	2.4546
H12	4.4900	3.3590	3.3679	2.1983	2.1983	1.0980	3.8772	2.4537	4.2595	2.7723	2.6714		2.4546	1.7703
H13	3.9208	2.8504	2.1528	2.7616	1.1026	2.1574	3.0604	2.7659	2.4693	3.8405	1.7703	2.4546		3.0580
H14	3.9208	2.8504	2.7616	2.1528	2.1574	1.1026	2.7659	3.0604	3.8405	2.4693	2.4546	1.7703	3.0580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.038	O1	C2	C4	126.038
C2	C3	C5	104.956	C2	C3	H7	106.302
C2	C3	H9	110.998	C2	C4	C6	104.956
C2	C4	H8	106.302	C2	C4	H10	110.998
C3	C2	C4	107.923	C3	C5	C6	103.523
C3	C5	H11	113.773	C3	C5	H13	109.814
C4	C6	C5	103.523	C4	C6	H12	113.773
C4	C6	H14	109.814	C5	C3	H7	110.957
C5	C3	H9	116.654	C5	C6	H12	113.066
C5	C6	H14	109.507	C6	C4	H8	110.957
C6	C4	H10	116.654	C6	C5	H11	113.066
C6	C5	H13	109.507	H7	C3	H9	106.572
H8	C4	H10	106.572	H11	C5	H13	107.116
H12	C6	H14	107.116

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: LSDA/cc-pVTZ

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	-0.219
2	C	0.138
3	C	-0.233
4	C	-0.233
5	C	-0.229
6	C	-0.229
7	H	0.135
8	H	0.135
9	H	0.131
10	H	0.131
11	H	0.121
12	H	0.121
13	H	0.116
14	H	0.116

	x	y	z
x	7.414	0.076	0.000
y	0.076	9.273	0.000
z	0.000	0.000	9.775

<r²>	150.609
(<r²>)^1/2	12.272

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)