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	hartrees
Energy at 0K	-270.293351
Energy at 298.15K	-270.302988
HF Energy	-270.293351
Nuclear repulsion energy	235.742048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3024	4.46
2	A	3129	3009	19.94
3	A	3064	2947	24.23
4	A	3058	2941	3.28
5	A	1841	1771	261.84
6	A	1490	1433	2.28
7	A	1427	1372	0.01
8	A	1333	1282	0.20
9	A	1295	1246	1.61
10	A	1210	1164	0.14
11	A	1176	1131	0.38
12	A	1046	1006	0.83
13	A	949	913	0.23
14	A	920	885	0.45
15	A	825	793	1.72
16	A	712	684	0.58
17	A	565	543	6.15
18	A	232	223	0.13
19	B	3146	3025	19.55
20	B	3135	3015	28.23
21	B	3069	2951	37.35
22	B	3058	2940	4.67
23	B	1473	1417	5.94
24	B	1427	1372	22.83
25	B	1329	1278	2.34
26	B	1290	1241	15.96
27	B	1248	1200	9.34
28	B	1175	1129	53.49
29	B	1154	1109	3.84
30	B	982	944	9.38
31	B	917	881	0.50
32	B	846	813	9.13
33	B	586	563	2.41
34	B	474	456	7.39
35	B	450	433	2.04
36	B	105	101	5.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.127
C2	0.000	0.000	0.919
C3	0.000	1.235	0.029
C4	0.000	-1.235	0.029
C5	0.301	0.707	-1.373
C6	-0.301	-0.707	-1.373
H7	-1.014	1.665	0.083
H8	1.014	-1.665	0.083
H9	0.693	1.993	0.414
H10	-0.693	-1.993	0.414
H11	-0.104	1.340	-2.172
H12	0.104	-1.340	-2.172
H13	1.390	0.646	-1.524
H14	-1.390	-0.646	-1.524

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2088	2.4351	2.4351	3.5842	3.5842	2.8248	2.8248	2.7186	2.7186	4.5047	4.5047	3.9601	3.9601
C2	1.2088		1.5224	1.5224	2.4175	2.4175	2.1210	2.1210	2.1699	2.1699	3.3703	3.3703	2.8837	2.8837
C3	2.4351	1.5224		2.4709	1.5286	2.4148	1.1024	3.0732	1.0964	3.3246	2.2059	3.3896	2.1658	2.8077
C4	2.4351	1.5224	2.4709		2.4148	1.5286	3.0732	1.1024	3.3246	1.0964	3.3896	2.2059	2.8077	2.1658
C5	3.5842	2.4175	1.5286	2.4148		1.5373	2.1838	2.8736	2.2362	3.3873	1.0969	2.2064	1.1004	2.1710
C6	3.5842	2.4175	2.4148	1.5286	1.5373		2.8736	2.1838	3.3873	2.2362	2.2064	1.0969	2.1710	1.1004
H7	2.8248	2.1210	1.1024	3.0732	2.1838	2.8736		3.8991	1.7687	3.6875	2.4532	3.9203	3.0657	2.8402
H8	2.8248	2.1210	3.0732	1.1024	2.8736	2.1838	3.8991		3.6875	1.7687	3.9203	2.4532	2.8402	3.0657
H9	2.7186	2.1699	1.0964	3.3246	2.2362	3.3873	1.7687	3.6875		4.2205	2.7832	4.2595	2.4608	3.8803
H10	2.7186	2.1699	3.3246	1.0964	3.3873	2.2362	3.6875	1.7687	4.2205		4.2595	2.7832	3.8803	2.4608
H11	4.5047	3.3703	2.2059	3.3896	1.0969	2.2064	2.4532	3.9203	2.7832	4.2595		2.6886	1.7702	2.4529
H12	4.5047	3.3703	3.3896	2.2059	2.2064	1.0969	3.9203	2.4532	4.2595	2.7832	2.6886		2.4529	1.7702
H13	3.9601	2.8837	2.1658	2.8077	1.1004	2.1710	3.0657	2.8402	2.4608	3.8803	1.7702	2.4529		3.0649
H14	3.9601	2.8837	2.8077	2.1658	2.1710	1.1004	2.8402	3.0657	3.8803	2.4608	2.4529	1.7702	3.0649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.757	O1	C2	C4	125.757
C2	C3	C5	104.812	C2	C3	H7	106.718
C2	C3	H9	110.858	C2	C4	C6	104.812
C2	C4	H8	106.718	C2	C4	H10	110.858
C3	C2	C4	108.485	C3	C5	C6	103.926
C3	C5	H11	113.300	C3	C5	H13	109.869
C4	C6	C5	103.926	C4	C6	H12	113.300
C4	C6	H14	109.869	C5	C3	H7	111.169
C5	C3	H9	115.858	C5	C6	H12	112.705
C5	C6	H14	109.669	C6	C4	H8	111.169
C6	C4	H10	115.858	C6	C5	H11	112.705
C6	C5	H13	109.669	H7	C3	H9	107.107
H8	C4	H10	107.107	H11	C5	H13	107.347
H12	C6	H14	107.347

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBE1PBE/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	-0.647
2	C	0.250
3	C	0.378
4	C	0.378
5	C	0.658
6	C	0.658
7	H	-0.124
8	H	-0.124
9	H	-0.194
10	H	-0.194
11	H	-0.213
12	H	-0.213
13	H	-0.306
14	H	-0.306

	x	y	z
x	7.480	0.094	0.000
y	0.094	9.413	0.000
z	0.000	0.000	10.160

<r²>	152.659
(<r²>)^1/2	12.356

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)