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	hartrees
Energy at 0K	-270.545705
Energy at 298.15K	-270.555348
HF Energy	-270.545705
Nuclear repulsion energy	235.717173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3016	4.73
2	A	3132	3001	21.04
3	A	3069	2941	25.25
4	A	3062	2935	3.43
5	A	1840	1763	261.92
6	A	1497	1435	2.13
7	A	1435	1375	0.00
8	A	1337	1281	0.23
9	A	1299	1245	1.38
10	A	1214	1163	0.12
11	A	1178	1129	0.43
12	A	1047	1004	0.80
13	A	953	913	0.19
14	A	918	880	0.44
15	A	824	790	1.73
16	A	713	683	0.63
17	A	567	543	6.06
18	A	230	221	0.13
19	B	3148	3017	22.19
20	B	3138	3007	29.61
21	B	3073	2945	38.59
22	B	3062	2934	5.48
23	B	1481	1419	5.59
24	B	1435	1375	22.18
25	B	1333	1277	2.29
26	B	1293	1239	14.04
27	B	1251	1199	7.86
28	B	1175	1126	54.66
29	B	1158	1110	5.40
30	B	982	941	9.33
31	B	920	881	0.51
32	B	847	811	9.04
33	B	587	563	2.41
34	B	475	455	7.19
35	B	452	433	2.26
36	B	104	100	5.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.127
C2	0.000	0.000	0.919
C3	0.000	1.236	0.030
C4	0.000	-1.236	0.030
C5	0.299	0.708	-1.374
C6	-0.299	-0.708	-1.374
H7	-1.011	1.668	0.085
H8	1.011	-1.668	0.085
H9	0.694	1.992	0.412
H10	-0.694	-1.992	0.412
H11	-0.110	1.340	-2.170
H12	0.110	-1.340	-2.170
H13	1.386	0.651	-1.528
H14	-1.386	-0.651	-1.528

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2083	2.4350	2.4350	3.5850	3.5850	2.8240	2.8240	2.7187	2.7187	4.5031	4.5031	3.9633	3.9633
C2	1.2083		1.5230	1.5230	2.4188	2.4188	2.1213	2.1213	2.1694	2.1694	3.3693	3.3693	2.8869	2.8869
C3	2.4350	1.5230		2.4724	1.5293	2.4169	1.1011	3.0757	1.0951	3.3239	2.2050	3.3894	2.1656	2.8124
C4	2.4350	1.5230	2.4724		2.4169	1.5293	3.0757	1.1011	3.3239	1.0951	3.3894	2.2050	2.8124	2.1656
C5	3.5850	2.4188	1.5293	2.4169		1.5381	2.1838	2.8782	2.2347	3.3866	1.0957	2.2057	1.0991	2.1709
C6	3.5850	2.4188	2.4169	1.5293	1.5381		2.8782	2.1838	3.3866	2.2347	2.2057	1.0957	2.1709	1.0991
H7	2.8240	2.1213	1.1011	3.0757	2.1838	2.8782		3.9012	1.7666	3.6879	2.4510	3.9234	3.0635	2.8498
H8	2.8240	2.1213	3.0757	1.1011	2.8782	2.1838	3.9012		3.6879	1.7666	3.9234	2.4510	2.8498	3.0635
H9	2.7187	2.1694	1.0951	3.3239	2.2347	3.3866	1.7666	3.6879		4.2187	2.7823	4.2557	2.4577	3.8830
H10	2.7187	2.1694	3.3239	1.0951	3.3866	2.2347	3.6879	1.7666	4.2187		4.2557	2.7823	3.8830	2.4577
H11	4.5031	3.3693	2.2050	3.3894	1.0957	2.2057	2.4510	3.9234	2.7823	4.2557		2.6889	1.7681	2.4504
H12	4.5031	3.3693	3.3894	2.2050	2.2057	1.0957	3.9234	2.4510	4.2557	2.7823	2.6889		2.4504	1.7681
H13	3.9633	2.8869	2.1656	2.8124	1.0991	2.1709	3.0635	2.8498	2.4577	3.8830	1.7681	2.4504		3.0629
H14	3.9633	2.8869	2.8124	2.1656	2.1709	1.0991	2.8498	3.0635	3.8830	2.4577	2.4504	1.7681	3.0629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.738	O1	C2	C4	125.738
C2	C3	C5	104.832	C2	C3	H7	106.777
C2	C3	H9	110.853	C2	C4	C6	104.832
C2	C4	H8	106.777	C2	C4	H10	110.853
C3	C2	C4	108.523	C3	C5	C6	103.988
C3	C5	H11	113.256	C3	C5	H13	109.881
C4	C6	C5	103.988	C4	C6	H12	113.256
C4	C6	H14	109.881	C5	C3	H7	111.201
C5	C3	H9	115.767	C5	C6	H12	112.669
C5	C6	H14	109.689	C6	C4	H8	111.201
C6	C4	H10	115.767	C6	C5	H11	112.669
C6	C5	H13	109.689	H7	C3	H9	107.104
H8	C4	H10	107.104	H11	C5	H13	107.335
H12	C6	H14	107.335

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: mPW1PW91/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	-0.631
2	C	0.211
3	C	0.363
4	C	0.363
5	C	0.635
6	C	0.635
7	H	-0.114
8	H	-0.114
9	H	-0.180
10	H	-0.180
11	H	-0.198
12	H	-0.198
13	H	-0.296
14	H	-0.296

	x	y	z
x	7.433	0.095	0.000
y	0.095	9.361	0.000
z	0.000	0.000	10.114

<r²>	152.668
(<r²>)^1/2	12.356

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)