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	hartrees
Energy at 0K	-270.491514
Energy at 298.15K	-270.501133
HF Energy	-270.491514
Nuclear repulsion energy	235.275364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3017	4.50
2	A	3113	3004	20.70
3	A	3048	2941	23.30
4	A	3042	2935	4.46
5	A	1853	1788	229.92
6	A	1480	1428	1.80
7	A	1415	1365	0.00
8	A	1334	1288	0.55
9	A	1295	1249	0.95
10	A	1208	1166	0.06
11	A	1173	1132	0.37
12	A	1045	1009	0.70
13	A	952	919	0.14
14	A	914	882	0.42
15	A	818	789	1.36
16	A	709	684	0.57
17	A	560	541	5.36
18	A	239	231	0.14
19	B	3127	3017	18.91
20	B	3117	3008	27.54
21	B	3052	2945	38.14
22	B	3042	2935	5.66
23	B	1464	1412	5.36
24	B	1416	1366	21.46
25	B	1331	1284	4.34
26	B	1287	1242	12.75
27	B	1244	1200	7.40
28	B	1162	1121	65.22
29	B	1150	1110	7.85
30	B	980	945	9.84
31	B	918	886	0.66
32	B	846	816	11.01
33	B	584	563	2.89
34	B	473	456	5.11
35	B	451	435	2.48
36	B	105	101	4.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.132
C2	0.000	0.000	0.924
C3	0.000	1.237	0.027
C4	0.000	-1.237	0.027
C5	0.304	0.707	-1.375
C6	-0.304	-0.707	-1.375
H7	-1.017	1.668	0.079
H8	1.017	-1.668	0.079
H9	0.689	2.004	0.411
H10	-0.689	-2.004	0.411
H11	-0.094	1.343	-2.180
H12	0.094	-1.343	-2.180
H13	1.396	0.642	-1.523
H14	-1.396	-0.642	-1.523

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2082	2.4418	2.4418	3.5911	3.5911	2.8341	2.8341	2.7300	2.7300	4.5174	4.5174	3.9650	3.9650
C2	1.2082		1.5281	1.5281	2.4249	2.4249	2.1284	2.1284	2.1799	2.1799	3.3834	3.3834	2.8894	2.8894
C3	2.4418	1.5281		2.4742	1.5297	2.4165	1.1057	3.0780	1.0995	3.3351	2.2113	3.3966	2.1692	2.8074
C4	2.4418	1.5281	2.4742		2.4165	1.5297	3.0780	1.1057	3.3351	1.0995	3.3966	2.2113	2.8074	2.1692
C5	3.5911	2.4249	1.5297	2.4165		1.5395	2.1867	2.8745	2.2401	3.3946	1.0998	2.2126	1.1039	2.1751
C6	3.5911	2.4249	2.4165	1.5297	1.5395		2.8745	2.1867	3.3946	2.2401	2.2126	1.0998	2.1751	1.1039
H7	2.8341	2.1284	1.1057	3.0780	2.1867	2.8745		3.9065	1.7699	3.7007	2.4615	3.9242	3.0725	2.8358
H8	2.8341	2.1284	3.0780	1.1057	2.8745	2.1867	3.9065		3.7007	1.7699	3.9242	2.4615	2.8358	3.0725
H9	2.7300	2.1799	1.0995	3.3351	2.2401	3.3946	1.7699	3.7007		4.2372	2.7853	4.2738	2.4684	3.8835
H10	2.7300	2.1799	3.3351	1.0995	3.3946	2.2401	3.7007	1.7699	4.2372		4.2738	2.7853	3.8835	2.4684
H11	4.5174	3.3834	2.2113	3.3966	1.0998	2.2126	2.4615	3.9242	2.7853	4.2738		2.6931	1.7726	2.4634
H12	4.5174	3.3834	3.3966	2.2113	2.2126	1.0998	3.9242	2.4615	4.2738	2.7853	2.6931		2.4634	1.7726
H13	3.9650	2.8894	2.1692	2.8074	1.1039	2.1751	3.0725	2.8358	2.4684	3.8835	1.7726	2.4634		3.0729
H14	3.9650	2.8894	2.8074	2.1692	2.1751	1.1039	2.8358	3.0725	3.8835	2.4684	2.4634	1.7726	3.0729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.949	O1	C2	C4	125.949
C2	C3	C5	104.939	C2	C3	H7	106.721
C2	C3	H9	111.072	C2	C4	C6	104.939
C2	C4	H8	106.721	C2	C4	H10	111.072
C3	C2	C4	108.102	C3	C5	C6	103.875
C3	C5	H11	113.475	C3	C5	H13	109.851
C4	C6	C5	103.875	C4	C6	H12	113.475
C4	C6	H14	109.851	C5	C3	H7	111.132
C5	C3	H9	115.906	C5	C6	H12	112.872
C5	C6	H14	109.645	C6	C4	H8	111.132
C6	C4	H10	115.906	C6	C5	H11	112.872
C6	C5	H13	109.645	H7	C3	H9	106.765
H8	C4	H10	106.765	H11	C5	H13	107.100
H12	C6	H14	107.100

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3PW91/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	-0.215
2	C	0.041
3	C	-0.047
4	C	-0.047
5	C	-0.074
6	C	-0.074
7	H	0.070
8	H	0.070
9	H	0.057
10	H	0.057
11	H	0.036
12	H	0.036
13	H	0.045
14	H	0.045

	x	y	z
x	6.667	0.072	0.000
y	0.072	8.278	0.000
z	0.000	0.000	8.800

<r²>	152.726
(<r²>)^1/2	12.358

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)