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	hartrees
Energy at 0K	-267.641702
Energy at 298.15K	-267.651305
HF Energy	-267.641702
Nuclear repulsion energy	235.048155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3026	3.94
2	A	3071	3021	8.82
3	A	2998	2948	12.30
4	A	2976	2927	4.54
5	A	1781	1751	139.45
6	A	1486	1462	6.12
7	A	1429	1405	0.57
8	A	1320	1299	0.02
9	A	1282	1261	14.14
10	A	1216	1196	0.58
11	A	1147	1128	0.19
12	A	1052	1035	1.01
13	A	966	950	1.18
14	A	915	900	1.21
15	A	808	795	0.10
16	A	705	693	1.22
17	A	550	541	6.47
18	A	251	246	0.11
19	B	3080	3029	9.29
20	B	3073	3022	7.40
21	B	3006	2956	22.21
22	B	2976	2927	0.63
23	B	1479	1455	14.71
24	B	1428	1405	40.43
25	B	1321	1299	0.34
26	B	1288	1267	2.44
27	B	1240	1219	0.59
28	B	1167	1148	0.38
29	B	1121	1102	95.85
30	B	976	960	21.82
31	B	923	908	1.96
32	B	845	831	24.46
33	B	582	573	2.57
34	B	467	460	1.01
35	B	443	436	5.02
36	B	109	107	4.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.149
C2	0.000	0.000	0.923
C3	0.000	1.230	0.018
C4	0.000	-1.230	0.018
C5	0.328	0.696	-1.374
C6	-0.328	-0.696	-1.374
H7	-1.031	1.642	0.035
H8	1.031	-1.642	0.035
H9	0.678	2.007	0.407
H10	-0.678	-2.007	0.407
H11	-0.039	1.343	-2.187
H12	0.039	-1.343	-2.187
H13	1.423	0.583	-1.482
H14	-1.423	-0.583	-1.482

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2265	2.4611	2.4611	3.6061	3.6061	2.8691	2.8691	2.7427	2.7427	4.5396	4.5396	3.9432	3.9432
C2	1.2265		1.5274	1.5274	2.4220	2.4220	2.1329	2.1329	2.1804	2.1804	3.3876	3.3876	2.8542	2.8542
C3	2.4611	1.5274		2.4610	1.5262	2.3993	1.1107	3.0523	1.1020	3.3309	2.2081	3.3890	2.1666	2.7498
C4	2.4611	1.5274	2.4610		2.3993	1.5262	3.0523	1.1107	3.3309	1.1020	3.3890	2.2081	2.7498	2.1666
C5	3.6061	2.4220	1.5262	2.3993		1.5391	2.1738	2.8192	2.2391	3.3901	1.1017	2.2143	1.1068	2.1709
C6	3.6061	2.4220	2.3993	1.5262	1.5391		2.8192	2.1738	3.3901	2.2391	2.2143	1.1017	2.1709	1.1068
H7	2.8691	2.1329	1.1107	3.0523	2.1738	2.8192		3.8785	1.7870	3.6855	2.4518	3.8720	3.0738	2.7208
H8	2.8691	2.1329	3.0523	1.1107	2.8192	2.1738	3.8785		3.6855	1.7870	3.8720	2.4518	2.7208	3.0738
H9	2.7427	2.1804	1.1020	3.3309	2.2391	3.3901	1.7870	3.6855		4.2373	2.7725	4.2852	2.4809	3.8328
H10	2.7427	2.1804	3.3309	1.1020	3.3901	2.2391	3.6855	1.7870	4.2373		4.2852	2.7725	3.8328	2.4809
H11	4.5396	3.3876	2.2081	3.3890	1.1017	2.2143	2.4518	3.8720	2.7725	4.2852		2.6868	1.7927	2.4739
H12	4.5396	3.3876	3.3890	2.2081	2.2143	1.1017	3.8720	2.4518	4.2852	2.7725	2.6868		2.4739	1.7927
H13	3.9432	2.8542	2.1666	2.7498	1.1068	2.1709	3.0738	2.7208	2.4809	3.8328	1.7927	2.4739		3.0757
H14	3.9432	2.8542	2.7498	2.1666	2.1709	1.1068	2.7208	3.0738	3.8328	2.4809	2.4739	1.7927	3.0757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.331	O1	C2	C4	126.331
C2	C3	C5	104.967	C2	C3	H7	106.832
C2	C3	H9	111.007	C2	C4	C6	104.967
C2	C4	H8	106.832	C2	C4	H10	111.007
C3	C2	C4	107.338	C3	C5	C6	103.022
C3	C5	H11	113.350	C3	C5	H13	109.722
C4	C6	C5	103.022	C4	C6	H12	113.350
C4	C6	H14	109.722	C5	C3	H7	110.055
C5	C3	H9	115.917	C5	C6	H12	112.910
C5	C6	H14	109.167	C6	C4	H8	110.055
C6	C4	H10	115.917	C6	C5	H11	112.910
C6	C5	H13	109.167	H7	C3	H9	107.720
H8	C4	H10	107.720	H11	C5	H13	108.525
H12	C6	H14	108.525

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: LSDA/3-21G

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	-0.400
2	C	0.398
3	C	-0.507
4	C	-0.507
5	C	-0.438
6	C	-0.438
7	H	0.254
8	H	0.254
9	H	0.247
10	H	0.247
11	H	0.222
12	H	0.222
13	H	0.223
14	H	0.223

	x	y	z
x	6.109	0.010	0.000
y	0.010	7.459	0.000
z	0.000	0.000	8.064

<r²>	152.648
(<r²>)^1/2	12.355

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)