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	hartrees
Energy at 0K	-270.625917
Energy at 298.15K	-270.635480
HF Energy	-270.625917
Nuclear repulsion energy	234.661204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3009	5.78
2	A	3093	2992	29.41
3	A	3034	2935	27.70
4	A	3026	2927	4.07
5	A	1784	1726	245.65
6	A	1505	1456	0.89
7	A	1446	1398	0.14
8	A	1331	1287	0.77
9	A	1292	1250	0.50
10	A	1211	1171	0.13
11	A	1161	1123	0.58
12	A	1032	998	0.78
13	A	946	915	0.13
14	A	900	871	0.25
15	A	808	782	1.85
16	A	702	679	0.95
17	A	556	538	5.71
18	A	226	218	0.16
19	B	3111	3010	31.45
20	B	3099	2997	42.72
21	B	3038	2939	46.37
22	B	3026	2927	9.33
23	B	1490	1442	3.50
24	B	1445	1398	17.08
25	B	1327	1283	3.26
26	B	1285	1243	6.84
27	B	1240	1200	4.23
28	B	1156	1118	36.87
29	B	1147	1109	27.94
30	B	967	936	8.25
31	B	909	879	0.31
32	B	835	808	8.99
33	B	573	555	1.86
34	B	463	448	6.46
35	B	441	427	2.26
36	B	101	98	5.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.139
C2	0.000	0.000	0.923
C3	0.000	1.243	0.029
C4	0.000	-1.243	0.029
C5	0.306	0.710	-1.380
C6	-0.306	-0.710	-1.380
H7	-1.014	1.673	0.077
H8	1.014	-1.673	0.077
H9	0.694	2.001	0.411
H10	-0.694	-2.001	0.411
H11	-0.098	1.344	-2.179
H12	0.098	-1.344	-2.179
H13	1.395	0.644	-1.526
H14	-1.395	-0.644	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2163	2.4492	2.4492	3.6028	3.6028	2.8425	2.8425	2.7334	2.7334	4.5236	4.5236	3.9742	3.9742
C2	1.2163		1.5312	1.5312	2.4289	2.4289	2.1315	2.1315	2.1789	2.1789	3.3819	3.3819	2.8909	2.8909
C3	2.4492	1.5312		2.4863	1.5369	2.4274	1.1027	3.0881	1.0967	3.3395	2.2125	3.4024	2.1732	2.8149
C4	2.4492	1.5312	2.4863		2.4274	1.5369	3.0881	1.1027	3.3395	1.0967	3.4024	2.2125	2.8149	2.1732
C5	3.6028	2.4289	1.5369	2.4274		1.5461	2.1895	2.8817	2.2417	3.3996	1.0973	2.2134	1.1006	2.1786
C6	3.6028	2.4289	2.4274	1.5369	1.5461		2.8817	2.1895	3.3996	2.2417	2.2134	1.0973	2.1786	1.1006
H7	2.8425	2.1315	1.1027	3.0881	2.1895	2.8817		3.9133	1.7716	3.7031	2.4575	3.9282	3.0716	2.8432
H8	2.8425	2.1315	3.0881	1.1027	2.8817	2.1895	3.9133		3.7031	1.7716	3.9282	2.4575	2.8432	3.0716
H9	2.7334	2.1789	1.0967	3.3395	2.2417	3.3996	1.7716	3.7031		4.2359	2.7876	4.2722	2.4670	3.8874
H10	2.7334	2.1789	3.3395	1.0967	3.3996	2.2417	3.7031	1.7716	4.2359		4.2722	2.7876	3.8874	2.4670
H11	4.5236	3.3819	2.2125	3.4024	1.0973	2.2134	2.4575	3.9282	2.7876	4.2722		2.6944	1.7736	2.4610
H12	4.5236	3.3819	3.4024	2.2125	2.2134	1.0973	3.9282	2.4575	4.2722	2.7876	2.6944		2.4610	1.7736
H13	3.9742	2.8909	2.1732	2.8149	1.1006	2.1786	3.0716	2.8432	2.4670	3.8874	1.7736	2.4610		3.0723
H14	3.9742	2.8909	2.8149	2.1732	2.1786	1.1006	2.8432	3.0716	3.8874	2.4670	2.4610	1.7736	3.0723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.720	O1	C2	C4	125.720
C2	C3	C5	104.680	C2	C3	H7	106.919
C2	C3	H9	110.939	C2	C4	C6	104.680
C2	C4	H8	106.919	C2	C4	H10	110.939
C3	C2	C4	108.559	C3	C5	C6	103.876
C3	C5	H11	113.203	C3	C5	H13	109.859
C4	C6	C5	103.876	C4	C6	H12	113.203
C4	C6	H14	109.859	C5	C3	H7	111.018
C5	C3	H9	115.675	C5	C6	H12	112.615
C5	C6	H14	109.650	C6	C4	H8	111.018
C6	C4	H10	115.675	C6	C5	H11	112.615
C6	C5	H13	109.650	H7	C3	H9	107.314
H8	C4	H10	107.314	H11	C5	H13	107.599
H12	C6	H14	107.599

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: TPSSh/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	-0.626
2	C	0.247
3	C	0.381
4	C	0.381
5	C	0.658
6	C	0.658
7	H	-0.133
8	H	-0.133
9	H	-0.198
10	H	-0.198
11	H	-0.213
12	H	-0.213
13	H	-0.306
14	H	-0.306

	x	y	z
x	7.573	0.099	0.000
y	0.099	9.629	0.000
z	0.000	0.000	10.386

<r²>	153.906
(<r²>)^1/2	12.406

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)