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	hartrees
Energy at 0K	-270.263170
Energy at 298.15K	-270.272619
HF Energy	-270.263170
Nuclear repulsion energy	233.865528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3036	5.68
2	A	3040	3022	20.32
3	A	2979	2961	25.29
4	A	2970	2952	4.61
5	A	1744	1733	240.66
6	A	1441	1433	2.06
7	A	1379	1370	0.11
8	A	1281	1273	0.46
9	A	1243	1235	1.82
10	A	1166	1159	0.31
11	A	1125	1118	0.12
12	A	1013	1007	0.90
13	A	916	911	0.28
14	A	886	880	0.44
15	A	790	785	2.57
16	A	685	681	1.05
17	A	548	545	5.79
18	A	220	219	0.17
19	B	3055	3037	21.22
20	B	3046	3028	28.40
21	B	2984	2966	38.54
22	B	2969	2951	5.37
23	B	1427	1418	5.09
24	B	1378	1370	21.36
25	B	1278	1270	2.82
26	B	1237	1229	7.94
27	B	1196	1189	9.15
28	B	1119	1112	51.52
29	B	1108	1102	15.16
30	B	950	944	9.91
31	B	886	880	0.34
32	B	813	808	10.39
33	B	568	565	2.11
34	B	456	454	5.21
35	B	434	431	1.65
36	B	104	103	4.99

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	0.714	-1.385
C6	-0.298	-0.714	-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	1.394	0.662	-1.544
H14	-1.394	-0.662	-1.544

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2225	2.4582	2.4582	3.6171	3.6171	2.8485	2.8485	2.7421	2.7421	4.5416	4.5416	4.0014	4.0014
C2	1.2225		1.5341	1.5341	2.4370	2.4370	2.1375	2.1375	2.1851	2.1851	3.3943	3.3943	2.9118	2.9118
C3	2.4582	1.5341		2.4879	1.5381	2.4333	1.1104	3.0983	1.1042	3.3468	2.2205	3.4119	2.1797	2.8364
C4	2.4582	1.5341	2.4879		2.4333	1.5381	3.0983	1.1104	3.3468	1.1042	3.4119	2.2205	2.8364	2.1797
C5	3.6171	2.4370	1.5381	2.4333		1.5485	2.1993	2.9029	2.2511	3.4110	1.1045	2.2205	1.1079	2.1868
C6	3.6171	2.4370	2.4333	1.5381	1.5485		2.9029	2.1993	3.4110	2.2511	2.2205	1.1045	2.1868	1.1079
H7	2.8485	2.1375	1.1104	3.0983	2.1993	2.9029		3.9322	1.7789	3.7158	2.4676	3.9559	3.0852	2.8796
H8	2.8485	2.1375	3.0983	1.1104	2.9029	2.1993	3.9322		3.7158	1.7789	3.9559	2.4676	2.8796	3.0852
H9	2.7421	2.1851	1.1042	3.3468	2.2511	3.4110	1.7789	3.7158		4.2489	2.8055	4.2844	2.4746	3.9158
H10	2.7421	2.1851	3.3468	1.1042	3.4110	2.2511	3.7158	1.7789	4.2489		4.2844	2.8055	3.9158	2.4746
H11	4.5416	3.3943	2.2205	3.4119	1.1045	2.2205	2.4676	3.9559	2.8055	4.2844		2.7078	1.7821	2.4653
H12	4.5416	3.3943	3.4119	2.2205	2.2205	1.1045	3.9559	2.4676	4.2844	2.8055	2.7078		2.4653	1.7821
H13	4.0014	2.9118	2.1797	2.8364	1.1079	2.1868	3.0852	2.8796	2.4746	3.9158	1.7821	2.4653		3.0856
H14	4.0014	2.9118	2.8364	2.1797	2.1868	1.1079	2.8796	3.0852	3.9158	2.4746	2.4653	1.7821	3.0856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.818	O1	C2	C4	125.818
C2	C3	C5	104.981	C2	C3	H7	106.761
C2	C3	H9	110.781	C2	C4	C6	104.981
C2	C4	H8	106.761	C2	C4	H10	110.781
C3	C2	C4	108.363	C3	C5	C6	104.060
C3	C5	H11	113.315	C3	C5	H13	109.855
C4	C6	C5	104.060	C4	C6	H12	113.315
C4	C6	H14	109.855	C5	C3	H7	111.252
C5	C3	H9	115.873	C5	C6	H12	112.571
C5	C6	H14	109.703	C6	C4	H8	111.252
C6	C4	H10	115.873	C6	C5	H11	112.571
C6	C5	H13	109.703	H7	C3	H9	106.885
H8	C4	H10	106.885	H11	C5	H13	107.315
H12	C6	H14	107.315

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBE/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	0.842
6	C	0.842
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	10.097	0.000
z	0.000	0.000	10.779

<r²>	155.046
(<r²>)^1/2	12.452

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)