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	hartrees
Energy at 0K	-270.096363
Energy at 298.15K	-270.106051
HF Energy	-269.901218
Nuclear repulsion energy	233.247192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3141	7.67
2	A	3134	3134	18.45
3	A	3072	3072	22.53
4	A	3065	3065	7.06
5	A	1709	1709	141.65
6	A	1568	1568	1.41
7	A	1521	1521	0.00
8	A	1384	1384	0.11
9	A	1350	1350	1.64
10	A	1261	1261	0.05
11	A	1206	1206	0.43
12	A	1066	1066	0.81
13	A	1014	1014	0.24
14	A	909	909	0.42
15	A	836	836	0.17
16	A	740	740	1.13
17	A	588	588	4.72
18	A	219	219	0.04
19	B	3146	3146	40.81
20	B	3136	3136	20.82
21	B	3076	3076	36.09
22	B	3063	3063	8.70
23	B	1561	1561	5.48
24	B	1521	1521	20.97
25	B	1392	1392	2.52
26	B	1341	1341	1.41
27	B	1296	1296	0.35
28	B	1209	1209	0.45
29	B	1184	1184	80.51
30	B	997	997	14.45
31	B	961	961	2.02
32	B	869	869	9.41
33	B	606	606	2.68
34	B	472	472	2.77
35	B	455	455	6.57
36	B	101	101	5.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.162
C2	0.000	0.000	0.918
C3	0.000	1.250	0.032
C4	0.000	-1.250	0.032
C5	0.288	0.723	-1.391
C6	-0.288	-0.723	-1.391
H7	-0.995	1.713	0.092
H8	0.995	-1.713	0.092
H9	0.720	1.985	0.402
H10	-0.720	-1.985	0.402
H11	-0.152	1.346	-2.174
H12	0.152	-1.346	-2.174
H13	1.371	0.690	-1.567
H14	-1.371	-0.690	-1.567

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2440	2.4701	2.4701	3.6380	3.6380	2.8658	2.8658	2.7491	2.7491	4.5434	4.5434	4.0327	4.0327
C2	1.2440		1.5322	1.5322	2.4373	2.4373	2.1466	2.1466	2.1738	2.1738	3.3764	3.3764	2.9209	2.9209
C3	2.4701	1.5322		2.4993	1.5447	2.4493	1.0993	3.1259	1.0938	3.3345	2.2134	3.4102	2.1791	2.8629
C4	2.4701	1.5322	2.4993		2.4493	1.5447	3.1259	1.0993	3.3345	1.0938	3.4102	2.2134	2.8629	2.1791
C5	3.6380	2.4373	1.5447	2.4493		1.5560	2.1969	2.9381	2.2354	3.4008	1.0935	2.2165	1.0972	2.1856
C6	3.6380	2.4373	2.4493	1.5447	1.5560		2.9381	2.1969	3.4008	2.2354	2.2165	1.0935	2.1856	1.0972
H7	2.8658	2.1466	1.0993	3.1259	2.1969	2.9381		3.9621	1.7641	3.7212	2.4451	3.9763	3.0650	2.9437
H8	2.8658	2.1466	3.1259	1.0993	2.9381	2.1969	3.9621		3.7212	1.7641	3.9763	2.4451	2.9437	3.0650
H9	2.7491	2.1738	1.0938	3.3345	2.2354	3.4008	1.7641	3.7212		4.2233	2.7940	4.2496	2.4452	3.9247
H10	2.7491	2.1738	3.3345	1.0938	3.4008	2.2354	3.7212	1.7641	4.2233		4.2496	2.7940	3.9247	2.4452
H11	4.5434	3.3764	2.2134	3.4102	1.0935	2.2165	2.4451	3.9763	2.7940	4.2496		2.7101	1.7662	2.4492
H12	4.5434	3.3764	3.4102	2.2134	2.2165	1.0935	3.9763	2.4451	4.2496	2.7940	2.7101		2.4492	1.7662
H13	4.0327	2.9209	2.1791	2.8629	1.0972	2.1856	3.0650	2.9437	2.4452	3.9247	1.7662	2.4492		3.0687
H14	4.0327	2.9209	2.8629	2.1791	2.1856	1.0972	2.9437	3.0650	3.9247	2.4452	2.4492	1.7662	3.0687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.354	O1	C2	C4	125.354
C2	C3	C5	104.769	C2	C3	H7	108.196
C2	C3	H9	110.635	C2	C4	C6	104.769
C2	C4	H8	108.196	C2	C4	H10	110.635
C3	C2	C4	109.291	C3	C5	C6	104.351
C3	C5	H11	112.947	C3	C5	H13	109.978
C4	C6	C5	104.351	C4	C6	H12	112.947
C4	C6	H14	109.978	C5	C3	H7	111.265
C5	C3	H9	114.743	C5	C6	H12	112.383
C5	C6	H14	109.712	C6	C4	H8	111.265
C6	C4	H10	114.743	C6	C5	H11	112.383
C6	C5	H13	109.712	H7	C3	H9	107.103
H8	C4	H10	107.103	H11	C5	H13	107.456
H12	C6	H14	107.456

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/6-31G

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	-0.421
2	C	0.366
3	C	-0.334
4	C	-0.334
5	C	-0.278
6	C	-0.278
7	H	0.176
8	H	0.176
9	H	0.175
10	H	0.175
11	H	0.144
12	H	0.144
13	H	0.145
14	H	0.145

	x	y	z
x	6.254	0.021	0.000
y	0.021	7.517	0.000
z	0.000	0.000	8.470

<r²>	155.795
(<r²>)^1/2	12.482

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)