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	hartrees
Energy at 0K	-270.054758
Energy at 298.15K
HF Energy	-268.959664
Nuclear repulsion energy	236.178661

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.122
C2	0.000	0.000	0.920
C3	0.000	1.238	0.029
C4	0.000	-1.238	0.029
C5	0.315	0.702	-1.371
C6	-0.315	-0.702	-1.371
H7	-1.006	1.663	0.066
H8	1.006	-1.663	0.066
H9	0.689	1.989	0.408
H10	-0.689	-1.989	0.408
H11	-0.065	1.335	-2.169
H12	0.065	-1.335	-2.169
H13	1.396	0.617	-1.501
H14	-1.396	-0.617	-1.501

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2014	2.4318	2.4318	3.5761	3.5761	2.8294	2.8294	2.7146	2.7146	4.4945	4.4945	3.9308	3.9308
C2	1.2014		1.5258	1.5258	2.4167	2.4167	2.1234	2.1234	2.1666	2.1666	3.3666	3.3666	2.8619	2.8619
C3	2.4318	1.5258		2.4763	1.5312	2.4128	1.0930	3.0710	1.0873	3.3217	2.2011	3.3851	2.1618	2.7801
C4	2.4318	1.5258	2.4763		2.4128	1.5312	3.0710	1.0930	3.3217	1.0873	3.3851	2.2011	2.7801	2.1618
C5	3.5761	2.4167	1.5312	2.4128		1.5389	2.1755	2.8522	2.2268	3.3782	1.0878	2.2028	1.0920	2.1641
C6	3.5761	2.4167	2.4128	1.5312	1.5389		2.8522	2.1755	3.3782	2.2268	2.2028	1.0878	2.1641	1.0920
H7	2.8294	2.1234	1.0930	3.0710	2.1755	2.8522		3.8877	1.7598	3.6819	2.4474	3.8902	3.0527	2.7936
H8	2.8294	2.1234	3.0710	1.0930	2.8522	2.1755	3.8877		3.6819	1.7598	3.8902	2.4474	2.7936	3.0527
H9	2.7146	2.1666	1.0873	3.3217	2.2268	3.3782	1.7598	3.6819		4.2101	2.7634	4.2525	2.4547	3.8444
H10	2.7146	2.1666	3.3217	1.0873	3.3782	2.2268	3.6819	1.7598	4.2101		4.2525	2.7634	3.8444	2.4547
H11	4.4945	3.3666	2.2011	3.3851	1.0878	2.2028	2.4474	3.8902	2.7634	4.2525		2.6741	1.7596	2.4557
H12	4.4945	3.3666	3.3851	2.2011	2.2028	1.0878	3.8902	2.4474	4.2525	2.7634	2.6741		2.4557	1.7596
H13	3.9308	2.8619	2.1618	2.7801	1.0920	2.1641	3.0527	2.7936	2.4547	3.8444	1.7596	2.4557		3.0520
H14	3.9308	2.8619	2.7801	2.1618	2.1641	1.0920	2.7936	3.0527	3.8444	2.4547	2.4557	1.7596	3.0520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.759	O1	C2	C4	125.759
C2	C3	C5	104.472	C2	C3	H7	107.193
C2	C3	H9	110.903	C2	C4	C6	104.472
C2	C4	H8	107.193	C2	C4	H10	110.903
C3	C2	C4	108.481	C3	C5	C6	103.607
C3	C5	H11	113.288	C3	C5	H13	109.871
C4	C6	C5	103.607	C4	C6	H12	113.288
C4	C6	H14	109.871	C5	C3	H7	110.888
C5	C3	H9	115.473	C5	C6	H12	112.858
C5	C6	H14	109.511	C6	C4	H8	110.888
C6	C4	H10	115.473	C6	C5	H11	112.858
C6	C5	H13	109.511	H7	C3	H9	107.637
H8	C4	H10	107.637	H11	C5	H13	107.652
H12	C6	H14	107.652

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCD/cc-pVTZ

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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)