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	hartrees
Energy at 0K	-270.475608
Energy at 298.15K	-270.485210
HF Energy	-270.475608
Nuclear repulsion energy	235.240509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3000	6.14
2	A	3124	2989	21.07
3	A	3063	2930	23.71
4	A	3054	2922	5.31
5	A	1862	1781	218.09
6	A	1533	1467	1.42
7	A	1473	1409	0.02
8	A	1359	1300	0.32
9	A	1322	1264	1.55
10	A	1232	1179	0.00
11	A	1190	1138	0.25
12	A	1054	1008	0.78
13	A	972	930	0.28
14	A	914	875	0.42
15	A	821	785	0.79
16	A	718	687	1.06
17	A	566	542	5.35
18	A	231	221	0.08
19	B	3137	3001	25.70
20	B	3129	2993	28.33
21	B	3068	2935	37.91
22	B	3054	2922	6.29
23	B	1518	1453	5.30
24	B	1473	1409	19.76
25	B	1357	1298	3.30
26	B	1311	1255	7.73
27	B	1267	1212	2.56
28	B	1178	1127	11.75
29	B	1169	1119	70.70
30	B	986	944	10.75
31	B	934	893	1.01
32	B	853	816	11.11
33	B	586	561	2.83
34	B	472	452	4.57
35	B	451	432	3.51
36	B	105	100	5.17

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.134
C2	0.000	0.000	0.924
C3	0.000	1.240	0.028
C4	0.000	-1.240	0.028
C5	0.300	0.710	-1.377
C6	-0.300	-0.710	-1.377
H7	-1.008	1.678	0.080
H8	1.008	-1.678	0.080
H9	0.695	1.996	0.406
H10	-0.695	-1.996	0.406
H11	-0.107	1.341	-2.173
H12	0.107	-1.341	-2.173
H13	1.386	0.652	-1.530
H14	-1.386	-0.652	-1.530

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2096	2.4431	2.4431	3.5941	3.5941	2.8368	2.8368	2.7294	2.7294	4.5120	4.5120	3.9711	3.9711
C2	1.2096		1.5294	1.5294	2.4266	2.4266	2.1314	2.1314	2.1757	2.1757	3.3767	3.3767	2.8929	2.8929
C3	2.4431	1.5294		2.4795	1.5316	2.4220	1.0999	3.0872	1.0942	3.3307	2.2066	3.3938	2.1668	2.8160
C4	2.4431	1.5294	2.4795		2.4220	1.5316	3.0872	1.0999	3.3307	1.0942	3.3938	2.2066	2.8160	2.1668
C5	3.5941	2.4266	1.5316	2.4220		1.5415	2.1840	2.8853	2.2335	3.3897	1.0944	2.2083	1.0979	2.1729
C6	3.5941	2.4266	2.4220	1.5316	1.5415		2.8853	2.1840	3.3897	2.2335	2.2083	1.0944	2.1729	1.0979
H7	2.8368	2.1314	1.0999	3.0872	2.1840	2.8853		3.9144	1.7624	3.7013	2.4500	3.9283	3.0615	2.8576
H8	2.8368	2.1314	3.0872	1.0999	2.8853	2.1840	3.9144		3.7013	1.7624	3.9283	2.4500	2.8576	3.0615
H9	2.7294	2.1757	1.0942	3.3307	2.2335	3.3897	1.7624	3.7013		4.2265	2.7795	4.2581	2.4559	3.8848
H10	2.7294	2.1757	3.3307	1.0942	3.3897	2.2335	3.7013	1.7624	4.2265		4.2581	2.7795	3.8848	2.4559
H11	4.5120	3.3767	2.2066	3.3938	1.0944	2.2083	2.4500	3.9283	2.7795	4.2581		2.6899	1.7650	2.4539
H12	4.5120	3.3767	3.3938	2.2066	2.2083	1.0944	3.9283	2.4500	4.2581	2.7795	2.6899		2.4539	1.7650
H13	3.9711	2.8929	2.1668	2.8160	1.0979	2.1729	3.0615	2.8576	2.4559	3.8848	1.7650	2.4539		3.0633
H14	3.9711	2.8929	2.8160	2.1668	2.1729	1.0979	2.8576	3.0615	3.8848	2.4559	2.4539	1.7650	3.0633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.843	O1	C2	C4	125.843
C2	C3	C5	104.883	C2	C3	H7	107.185
C2	C3	H9	110.965	C2	C4	C6	104.883
C2	C4	H8	107.185	C2	C4	H10	110.965
C3	C2	C4	108.313	C3	C5	C6	104.022
C3	C5	H11	113.291	C3	C5	H13	109.883
C4	C6	C5	104.022	C4	C6	H12	113.291
C4	C6	H14	109.883	C5	C3	H7	111.127
C5	C3	H9	115.550	C5	C6	H12	112.708
C5	C6	H14	109.683	C6	C4	H8	111.127
C6	C4	H10	115.550	C6	C5	H11	112.708
C6	C5	H13	109.683	H7	C3	H9	106.887
H8	C4	H10	106.887	H11	C5	H13	107.236
H12	C6	H14	107.236

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3PW91/6-31G*

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	-0.450
2	C	0.454
3	C	-0.410
4	C	-0.410
5	C	-0.339
6	C	-0.339
7	H	0.199
8	H	0.199
9	H	0.200
10	H	0.200
11	H	0.174
12	H	0.174
13	H	0.173
14	H	0.173

	x	y	z
x	6.388	0.038	0.000
y	0.038	7.795	0.000
z	0.000	0.000	8.475

<r²>	152.698
(<r²>)^1/2	12.357

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)