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	hartrees
Energy at 0K	-268.785229
Energy at 298.15K	-268.795204
HF Energy	-268.785229
Nuclear repulsion energy	235.191793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	2972	5.89
2	A	3287	2960	37.20
3	A	3226	2905	4.18
4	A	3220	2899	42.79
5	A	1901	1712	282.20
6	A	1663	1498	3.38
7	A	1616	1455	1.47
8	A	1487	1339	0.01
9	A	1452	1308	0.13
10	A	1349	1215	0.31
11	A	1301	1171	2.46
12	A	1138	1025	0.46
13	A	1087	979	0.43
14	A	963	867	1.38
15	A	897	808	0.00
16	A	794	715	0.01
17	A	624	562	8.77
18	A	238	215	0.00
19	B	3305	2975	72.03
20	B	3291	2963	45.08
21	B	3222	2901	41.01
22	B	3220	2899	42.39
23	B	1653	1489	8.31
24	B	1616	1455	33.88
25	B	1493	1344	1.02
26	B	1451	1307	2.97
27	B	1388	1250	0.40
28	B	1305	1175	17.42
29	B	1298	1169	49.27
30	B	1057	952	20.62
31	B	1021	920	3.40
32	B	931	838	7.82
33	B	643	579	3.59
34	B	512	461	3.96
35	B	490	441	15.11
36	B	101	91	8.52

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.136
C2	0.000	0.000	0.915
C3	0.000	1.244	0.037
C4	0.000	-1.244	0.037
C5	0.292	0.717	-1.382
C6	-0.292	-0.717	-1.382
H7	-0.984	1.698	0.092
H8	0.984	-1.698	0.092
H9	0.710	1.973	0.400
H10	-0.710	-1.973	0.400
H11	-0.138	1.339	-2.155
H12	0.138	-1.339	-2.155
H13	1.363	0.680	-1.554
H14	-1.363	-0.680	-1.554

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2205	2.4398	2.4398	3.6019	3.6019	2.8335	2.8335	2.7217	2.7217	4.4967	4.4967	3.9919	3.9919
C2	1.2205		1.5226	1.5226	2.4242	2.4242	2.1285	2.1285	2.1591	2.1591	3.3522	3.3522	2.9014	2.9014
C3	2.4398	1.5226		2.4870	1.5410	2.4376	1.0857	3.1027	1.0810	3.3138	2.1977	3.3898	2.1691	2.8440
C4	2.4398	1.5226	2.4870		2.4376	1.5410	3.1027	1.0857	3.3138	1.0810	3.3898	2.1977	2.8440	2.1691
C5	3.6019	2.4242	1.5410	2.4376		1.5489	2.1830	2.9133	2.2199	3.3790	1.0813	2.2022	1.0849	2.1729
C6	3.6019	2.4242	2.4376	1.5410	1.5489		2.9133	2.1830	3.3790	2.2199	2.2022	1.0813	2.1729	1.0849
H7	2.8335	2.1285	1.0857	3.1027	2.1830	2.9133		3.9259	1.7438	3.6944	2.4278	3.9415	3.0423	2.9176
H8	2.8335	2.1285	3.1027	1.0857	2.9133	2.1830	3.9259		3.6944	1.7438	3.9415	2.4278	2.9176	3.0423
H9	2.7217	2.1591	1.0810	3.3138	2.2199	3.3790	1.7438	3.6944		4.1935	2.7658	4.2220	2.4325	3.8931
H10	2.7217	2.1591	3.3138	1.0810	3.3790	2.2199	3.6944	1.7438	4.1935		4.2220	2.7658	3.8931	2.4325
H11	4.4967	3.3522	2.1977	3.3898	1.0813	2.2022	2.4278	3.9415	2.7658	4.2220		2.6925	1.7456	2.4369
H12	4.4967	3.3522	3.3898	2.1977	2.2022	1.0813	3.9415	2.4278	4.2220	2.7658	2.6925		2.4369	1.7456
H13	3.9919	2.9014	2.1691	2.8440	1.0849	2.1729	3.0423	2.9176	2.4325	3.8931	1.7456	2.4369		3.0461
H14	3.9919	2.9014	2.8440	2.1691	2.1729	1.0849	2.9176	3.0423	3.8931	2.4325	2.4369	1.7456	3.0461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.246	O1	C2	C4	125.246
C2	C3	C5	104.614	C2	C3	H7	108.216
C2	C3	H9	110.903	C2	C4	C6	104.614
C2	C4	H8	108.216	C2	C4	H10	110.903
C3	C2	C4	109.508	C3	C5	C6	104.165
C3	C5	H11	112.704	C3	C5	H13	110.180
C4	C6	C5	104.165	C4	C6	H12	112.704
C4	C6	H14	110.180	C5	C3	H7	111.240
C5	C3	H9	114.560	C5	C6	H12	112.488
C5	C6	H14	109.925	C6	C4	H8	111.240
C6	C4	H10	114.560	C6	C5	H11	112.488
C6	C5	H13	109.925	H7	C3	H9	107.189
H8	C4	H10	107.189	H11	C5	H13	107.384
H12	C6	H14	107.384

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/SDD

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	-0.363
2	C	0.340
3	C	-0.449
4	C	-0.449
5	C	-0.355
6	C	-0.355
7	H	0.210
8	H	0.210
9	H	0.229
10	H	0.229
11	H	0.201
12	H	0.201
13	H	0.175
14	H	0.175

	x	y	z
x	5.974	0.049	0.000
y	0.049	7.147	0.000
z	0.000	0.000	8.249

<r²>	154.163
(<r²>)^1/2	12.416

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)