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	hartrees
Energy at 0K	-269.204410
Energy at 298.15K	-269.213968
HF Energy	-269.204410
Nuclear repulsion energy	237.175513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3018	4.13
2	A	3043	3008	13.78
3	A	2973	2939	17.41
4	A	2960	2926	2.28
5	A	1809	1788	253.87
6	A	1437	1420	4.97
7	A	1370	1354	0.17
8	A	1292	1277	0.11
9	A	1259	1244	8.17
10	A	1174	1161	1.12
11	A	1148	1135	0.00
12	A	1032	1020	1.04
13	A	925	914	1.65
14	A	910	900	0.38
15	A	813	803	1.85
16	A	699	691	0.80
17	A	551	545	6.96
18	A	241	238	0.26
19	B	3053	3018	5.33
20	B	3047	3012	16.20
21	B	2981	2947	30.34
22	B	2962	2928	0.43
23	B	1424	1407	11.13
24	B	1370	1354	32.36
25	B	1297	1282	1.54
26	B	1247	1233	17.12
27	B	1215	1201	12.40
28	B	1147	1134	71.98
29	B	1122	1109	3.00
30	B	969	958	13.75
31	B	896	885	0.94
32	B	831	822	14.42
33	B	575	569	2.70
34	B	468	463	5.21
35	B	439	434	1.84
36	B	115	113	5.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.117
C2	0.000	0.000	0.912
C3	0.000	1.225	0.025
C4	0.000	-1.225	0.025
C5	-0.304	-0.699	-1.362
C6	0.304	0.699	-1.362
H7	-1.018	1.653	0.076
H8	1.018	-1.653	0.076
H9	0.691	1.985	0.414
H10	-0.691	-1.985	0.414
H11	1.395	0.629	-1.505
H12	-1.395	-0.629	-1.505
H13	-0.096	1.334	-2.164
H14	0.096	-1.334	-2.164

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2050	2.4238	2.4238	3.5610	3.5610	2.8163	2.8163	2.7054	2.7054	3.9318	3.9318	4.4846	4.4846
C2	1.2050		1.5119	1.5119	2.3979	2.3979	2.1133	2.1133	2.1603	2.1603	2.8605	2.8605	3.3537	3.3537
C3	2.4238	1.5119		2.4493	2.3909	1.5140	1.1052	3.0527	1.0988	3.3063	2.1547	2.7789	2.1937	3.3685
C4	2.4238	1.5119	2.4493		1.5140	2.3909	3.0527	1.1052	3.3063	1.0988	2.7789	2.1547	3.3685	2.1937
C5	3.5610	2.3979	2.3909	1.5140		1.5246	2.8475	2.1735	3.3686	2.2262	2.1610	1.1025	2.1953	1.0985
C6	3.5610	2.3979	1.5140	2.3909	1.5246		2.1735	2.8475	2.2262	3.3686	1.1025	2.1610	1.0985	2.1953
H7	2.8163	2.1133	1.1052	3.0527	2.8475	2.1735		3.8821	1.7734	3.6682	3.0609	2.8016	2.4428	3.8961
H8	2.8163	2.1133	3.0527	1.1052	2.1735	2.8475	3.8821		3.6682	1.7734	2.8016	3.0609	3.8961	2.4428
H9	2.7054	2.1603	1.0988	3.3063	3.3686	2.2262	1.7734	3.6682		4.2042	2.4529	3.8557	2.7728	4.2442
H10	2.7054	2.1603	3.3063	1.0988	2.2262	3.3686	3.6682	1.7734	4.2042		3.8557	2.4529	4.2442	2.7728
H11	3.9318	2.8605	2.1547	2.7789	2.1610	1.1025	3.0609	2.8016	2.4529	3.8557		3.0600	1.7763	2.4437
H12	3.9318	2.8605	2.7789	2.1547	1.1025	2.1610	2.8016	3.0609	3.8557	2.4529	3.0600		2.4437	1.7763
H13	4.4846	3.3537	2.1937	3.3685	2.1953	1.0985	2.4428	3.8961	2.7728	4.2442	1.7763	2.4437		2.6748
H14	4.4846	3.3537	3.3685	2.1937	1.0985	2.1953	3.8961	2.4428	4.2442	2.7728	2.4437	1.7763	2.6748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.904	O1	C2	C4	125.904
C2	C3	C5	71.846	C2	C3	H7	106.670
C2	C3	H9	110.684	C2	C4	C6	71.846
C2	C4	H8	106.670	C2	C4	H10	110.684
C3	C2	C4	108.193	C3	C5	C6	37.951
C3	C5	H11	56.232	C3	C5	H13	56.962
C4	C6	C5	37.951	C4	C6	H12	56.232
C4	C6	H14	56.962	C5	C3	H7	102.796
C5	C3	H9	147.349	C5	C6	H12	28.717
C5	C6	H14	27.512	C6	C4	H8	102.796
C6	C4	H10	147.349	C6	C5	H11	28.717
C6	C5	H13	27.512	H7	C3	H9	107.149
H8	C4	H10	107.149	H11	C5	H13	48.120
H12	C6	H14	48.120

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: SVWN/TZVP

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	-0.220
2	C	0.111
3	C	-0.374
4	C	-0.374
5	C	-0.379
6	C	-0.379
7	H	0.210
8	H	0.210
9	H	0.208
10	H	0.208
11	H	0.192
12	H	0.192
13	H	0.196
14	H	0.196

	x	y	z
x	7.426	0.052	0.000
y	0.052	9.227	0.000
z	0.000	0.000	9.841

<r²>	150.986
(<r²>)^1/2	12.288

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)