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	hartrees
Energy at 0K	-270.263111
Energy at 298.15K	-270.272538
HF Energy	-270.263111
Nuclear repulsion energy	233.862053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3035	6.12
2	A	3040	3022	19.97
3	A	2979	2961	24.86
4	A	2969	2951	4.99
5	A	1744	1733	240.70
6	A	1440	1432	2.11
7	A	1378	1369	0.10
8	A	1279	1271	0.47
9	A	1242	1234	1.80
10	A	1165	1158	0.30
11	A	1123	1116	0.14
12	A	1010	1004	0.86
13	A	915	909	0.30
14	A	884	879	0.43
15	A	790	785	2.60
16	A	683	679	1.01
17	A	547	544	5.79
18	A	220	219	0.16
19	B	3055	3036	22.57
20	B	3046	3028	27.02
21	B	2984	2966	38.60
22	B	2969	2951	5.40
23	B	1425	1417	5.02
24	B	1377	1369	21.39
25	B	1276	1268	2.78
26	B	1236	1229	8.03
27	B	1195	1188	9.11
28	B	1119	1112	53.44
29	B	1107	1101	13.26
30	B	947	942	9.97
31	B	884	878	0.35
32	B	812	807	10.37
33	B	568	565	2.13
34	B	455	452	5.13
35	B	432	430	1.67
36	B	95	95	4.97

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.148
C2	0.000	0.000	0.926
C3	0.000	1.244	0.028
C4	0.000	-1.244	0.028
C5	0.298	0.715	-1.385
C6	-0.298	-0.715	-1.385
H7	-1.019	1.681	0.087
H8	1.019	-1.681	0.087
H9	0.699	2.006	0.415
H10	-0.699	-2.006	0.415
H11	-0.120	1.349	-2.187
H12	0.120	-1.349	-2.187
H13	1.393	0.663	-1.544
H14	-1.393	-0.663	-1.544

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2225	2.4582	2.4582	3.6170	3.6170	2.8484	2.8484	2.7419	2.7419	4.5416	4.5416	4.0014	4.0014
C2	1.2225		1.5341	1.5341	2.4370	2.4370	2.1374	2.1374	2.1850	2.1850	3.3943	3.3943	2.9119	2.9119
C3	2.4582	1.5341		2.4880	1.5381	2.4335	1.1104	3.0984	1.1042	3.3468	2.2206	3.4120	2.1796	2.8367
C4	2.4582	1.5341	2.4880		2.4335	1.5381	3.0984	1.1104	3.3468	1.1042	3.4120	2.2206	2.8367	2.1796
C5	3.6170	2.4370	1.5381	2.4335		1.5488	2.1992	2.9032	2.2511	3.4112	1.1046	2.2208	1.1080	2.1872
C6	3.6170	2.4370	2.4335	1.5381	1.5488		2.9032	2.1992	3.4112	2.2511	2.2208	1.1046	2.1872	1.1080
H7	2.8484	2.1374	1.1104	3.0984	2.1992	2.9032		3.9322	1.7790	3.7158	2.4677	3.9561	3.0851	2.8800
H8	2.8484	2.1374	3.0984	1.1104	2.9032	2.1992	3.9322		3.7158	1.7790	3.9561	2.4677	2.8800	3.0851
H9	2.7419	2.1850	1.1042	3.3468	2.2511	3.4112	1.7790	3.7158		4.2489	2.8058	4.2845	2.4745	3.9162
H10	2.7419	2.1850	3.3468	1.1042	3.4112	2.2511	3.7158	1.7790	4.2489		4.2845	2.8058	3.9162	2.4745
H11	4.5416	3.3943	2.2206	3.4120	1.1046	2.2208	2.4677	3.9561	2.8058	4.2845		2.7080	1.7821	2.4655
H12	4.5416	3.3943	3.4120	2.2206	2.2208	1.1046	3.9561	2.4677	4.2845	2.8058	2.7080		2.4655	1.7821
H13	4.0014	2.9119	2.1796	2.8367	1.1080	2.1872	3.0851	2.8800	2.4745	3.9162	1.7821	2.4655		3.0859
H14	4.0014	2.9119	2.8367	2.1796	2.1872	1.1080	2.8800	3.0851	3.9162	2.4745	2.4655	1.7821	3.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.814	O1	C2	C4	125.814
C2	C3	C5	104.983	C2	C3	H7	106.756
C2	C3	H9	110.776	C2	C4	C6	104.983
C2	C4	H8	106.756	C2	C4	H10	110.776
C3	C2	C4	108.371	C3	C5	C6	104.060
C3	C5	H11	113.326	C3	C5	H13	109.849
C4	C6	C5	104.060	C4	C6	H12	113.326
C4	C6	H14	109.849	C5	C3	H7	111.249
C5	C3	H9	115.881	C5	C6	H12	112.565
C5	C6	H14	109.705	C6	C4	H8	111.249
C6	C4	H10	115.881	C6	C5	H11	112.565
C6	C5	H13	109.705	H7	C3	H9	106.887
H8	C4	H10	106.887	H11	C5	H13	107.315
H12	C6	H14	107.315

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.589
2	C	0.224
3	C	0.569
4	C	0.569
5	C	0.841
6	C	0.841
7	H	-0.221
8	H	-0.221
9	H	-0.293
10	H	-0.293
11	H	-0.311
12	H	-0.311
13	H	-0.404
14	H	-0.404

	x	y	z
x	7.838	0.092	0.000
y	0.092	10.096	0.000
z	0.000	0.000	10.779

<r²>	155.049
(<r²>)^1/2	12.452

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)