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	hartrees
Energy at 0K	-270.608516
Energy at 298.15K	-270.618088
HF Energy	-270.608516
Nuclear repulsion energy	234.649328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3022	5.32
2	A	3092	3006	28.40
3	A	3031	2947	24.13
4	A	3023	2940	5.67
5	A	1817	1767	217.44
6	A	1496	1454	0.71
7	A	1433	1393	0.18
8	A	1337	1300	1.20
9	A	1297	1261	0.22
10	A	1213	1179	0.05
11	A	1166	1134	0.57
12	A	1037	1009	0.69
13	A	950	924	0.08
14	A	904	879	0.24
15	A	809	787	1.36
16	A	703	684	0.71
17	A	552	537	5.07
18	A	237	230	0.15
19	B	3108	3022	27.54
20	B	3096	3011	38.68
21	B	3035	2951	44.88
22	B	3023	2939	9.35
23	B	1480	1439	3.33
24	B	1434	1394	16.21
25	B	1334	1297	6.10
26	B	1289	1253	7.19
27	B	1242	1207	4.08
28	B	1153	1122	36.67
29	B	1147	1115	38.28
30	B	972	945	8.70
31	B	912	887	0.41
32	B	840	817	10.77
33	B	573	557	2.31
34	B	464	452	4.94
35	B	442	430	2.44
36	B	102	99	4.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.139
C2	0.000	0.000	0.926
C3	0.000	1.242	0.026
C4	0.000	-1.242	0.026
C5	0.312	0.707	-1.378
C6	-0.312	-0.707	-1.378
H7	-1.019	1.669	0.069
H8	1.019	-1.669	0.069
H9	0.687	2.010	0.410
H10	-0.687	-2.010	0.410
H11	-0.077	1.345	-2.186
H12	0.077	-1.345	-2.186
H13	1.404	0.629	-1.516
H14	-1.404	-0.629	-1.516

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2136	2.4512	2.4512	3.6015	3.6015	2.8480	2.8480	2.7393	2.7393	4.5301	4.5301	3.9659	3.9659
C2	1.2136		1.5335	1.5335	2.4301	2.4301	2.1350	2.1350	2.1858	2.1858	3.3906	3.3906	2.8861	2.8861
C3	2.4512	1.5335		2.4836	1.5348	2.4219	1.1060	3.0842	1.0997	3.3454	2.2155	3.4042	2.1736	2.8019
C4	2.4512	1.5335	2.4836		2.4219	1.5348	3.0842	1.1060	3.3454	1.0997	3.4042	2.2155	2.8019	2.1736
C5	3.6015	2.4301	1.5348	2.4219		1.5446	2.1889	2.8702	2.2440	3.4019	1.1001	2.2171	1.1042	2.1791
C6	3.6015	2.4301	2.4219	1.5348	1.5446		2.8702	2.1889	3.4019	2.2440	2.2171	1.1001	2.1791	1.1042
H7	2.8480	2.1350	1.1060	3.0842	2.1889	2.8702		3.9109	1.7735	3.7090	2.4650	3.9201	3.0767	2.8179
H8	2.8480	2.1350	3.0842	1.1060	2.8702	2.1889	3.9109		3.7090	1.7735	3.9201	2.4650	2.8179	3.0767
H9	2.7393	2.1858	1.0997	3.3454	2.2440	3.4019	1.7735	3.7090		4.2479	2.7861	4.2849	2.4751	3.8790
H10	2.7393	2.1858	3.3454	1.0997	3.4019	2.2440	3.7090	1.7735	4.2479		4.2849	2.7861	3.8790	2.4751
H11	4.5301	3.3906	2.2155	3.4042	1.1001	2.2171	2.4650	3.9201	2.7861	4.2849		2.6940	1.7765	2.4714
H12	4.5301	3.3906	3.4042	2.2155	2.2171	1.1001	3.9201	2.4650	4.2849	2.7861	2.6940		2.4714	1.7765
H13	3.9659	2.8861	2.1736	2.8019	1.1042	2.1791	3.0767	2.8179	2.4751	3.8790	1.7765	2.4714		3.0780
H14	3.9659	2.8861	2.8019	2.1736	2.1791	1.1042	2.8179	3.0767	3.8790	2.4751	2.4714	1.7765	3.0780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.927	O1	C2	C4	125.927
C2	C3	C5	104.747	C2	C3	H7	106.850
C2	C3	H9	111.147	C2	C4	C6	104.747
C2	C4	H8	106.850	C2	C4	H10	111.147
C3	C2	C4	108.146	C3	C5	C6	103.718
C3	C5	H11	113.429	C3	C5	H13	109.826
C4	C6	C5	103.718	C4	C6	H12	113.429
C4	C6	H14	109.826	C5	C3	H7	110.924
C5	C3	H9	115.832	C5	C6	H12	112.842
C5	C6	H14	109.584	C6	C4	H8	110.924
C6	C4	H10	115.832	C6	C5	H11	112.842
C6	C5	H13	109.584	H7	C3	H9	107.042
H8	C4	H10	107.042	H11	C5	H13	107.400
H12	C6	H14	107.400

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: TPSSh/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	-0.226
2	C	0.051
3	C	-0.025
4	C	-0.025
5	C	-0.056
6	C	-0.056
7	H	0.060
8	H	0.060
9	H	0.046
10	H	0.046
11	H	0.026
12	H	0.026
13	H	0.036
14	H	0.036

	x	y	z
x	6.726	0.078	0.000
y	0.078	8.396	0.000
z	0.000	0.000	8.920

<r²>	153.434
(<r²>)^1/2	12.387

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)