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	hartrees
Energy at 0K	-270.291398
Energy at 298.15K
Nuclear repulsion energy	257.079653

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.457	0.000
C2	0.056	-1.473	0.000
H3	-1.011	-1.738	0.000
H4	0.632	-2.405	0.000
C5	0.372	-0.640	1.265
C6	0.372	-0.640	-1.265
C7	-0.366	0.708	-1.203
C8	-0.366	0.708	1.203
H9	0.078	-1.181	2.172
H10	0.078	-1.181	-2.172
H11	1.450	-0.446	1.312
H12	1.450	-0.446	-1.312
H13	-1.454	0.531	-1.228
H14	-1.454	0.531	1.228
H15	-0.092	1.353	-2.042
H16	-0.092	1.353	2.042

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9309	3.3512	3.9139	2.4776	2.4776	1.4635	1.4635	3.4185	3.4185	2.7290	2.7290	2.1166	2.1166	2.0464	2.0464
C2	2.9309		1.0992	1.0958	1.5470	1.5470	2.5260	2.5260	2.1918	2.1918	2.1723	2.1723	2.7935	2.7935	3.4893	3.4893
H3	3.3512	1.0992		1.7733	2.1719	2.1719	2.8006	2.8006	2.4925	2.4925	3.0733	3.0733	2.6174	2.6174	3.8163	3.8163
H4	3.9139	1.0958	1.7733		2.1869	2.1869	3.4833	3.4833	2.5543	2.5543	2.4954	2.4954	3.8054	3.8054	4.3376	4.3376
C5	2.4776	1.5470	2.1719	2.1869		2.5297	2.9070	1.5383	1.0967	3.4918	1.0964	2.7997	3.3046	2.1701	3.8886	2.1889
C6	2.4776	1.5470	2.1719	2.1869	2.5297		1.5383	2.9070	3.4918	1.0967	2.7997	1.0964	2.1701	3.3046	2.1889	3.8886
C7	1.4635	2.5260	2.8006	3.4833	2.9070	1.5383		2.4052	3.8929	2.1691	3.3094	2.1547	1.1029	2.6687	1.0931	3.3191
C8	1.4635	2.5260	2.8006	3.4833	1.5383	2.9070	2.4052		2.1691	3.8929	2.1547	3.3094	2.6687	1.1029	3.3191	1.0931
H9	3.4185	2.1918	2.4925	2.5543	1.0967	3.4918	3.8929	2.1691		4.3444	1.7791	3.8160	4.1032	2.4838	4.9200	2.5429
H10	3.4185	2.1918	2.4925	2.5543	3.4918	1.0967	2.1691	3.8929	4.3444		3.8160	1.7791	2.4838	4.1032	2.5429	4.9200
H11	2.7290	2.1723	3.0733	2.4954	1.0964	2.7997	3.3094	2.1547	1.7791	3.8160		2.6233	3.9799	3.0657	4.1061	2.4796
H12	2.7290	2.1723	3.0733	2.4954	2.7997	1.0964	2.1547	3.3094	3.8160	1.7791	2.6233		3.0657	3.9799	2.4796	4.1061
H13	2.1166	2.7935	2.6174	3.8054	3.3046	2.1701	1.1029	2.6687	4.1032	2.4838	3.9799	3.0657		2.4553	1.7870	3.6358
H14	2.1166	2.7935	2.6174	3.8054	2.1701	3.3046	2.6687	1.1029	2.4838	4.1032	3.0657	3.9799	2.4553		3.6358	1.7870
H15	2.0464	3.4893	3.8163	4.3376	3.8886	2.1889	1.0931	3.3191	4.9200	2.5429	4.1061	2.4796	1.7870	3.6358		4.0833
H16	2.0464	3.4893	3.8163	4.3376	2.1889	3.8886	3.3191	1.0931	2.5429	4.9200	2.4796	4.1061	3.6358	1.7870	4.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.227	O1	C7	H13	110.337
O1	C7	H15	105.427	O1	C8	C5	111.227
O1	C8	H14	110.337	O1	C8	H16	105.427
C2	C5	C8	109.911	C2	C5	H9	110.856
C2	C5	H11	109.338	C2	C6	C7	109.911
C2	C6	H10	110.856	C2	C6	H12	109.338
H3	C2	H4	107.777	H3	C2	C5	109.152
H3	C2	C6	109.152	H4	C2	C5	110.513
H4	C2	C6	110.513	C5	C2	C6	109.691
C5	C8	H14	109.391	C5	C8	H16	111.457
C6	C7	H13	109.391	C6	C7	H15	111.457
C7	O1	C8	110.517	C7	C6	H10	109.678
C7	C6	H12	108.573	C8	C5	H9	109.678
C8	C5	H11	108.573	H9	C5	H11	108.436
H10	C6	H12	108.436	H13	C7	H15	108.928
H14	C8	H16	108.928

Number	Element	Mulliken	ESP
1	O	-0.473	-0.413
2	C	-0.374	-0.012
3	H	0.184	0.041
4	H	0.192	0.021
5	C	-0.394	-0.131
6	C	-0.394	-0.131
7	C	-0.127	0.109
8	C	-0.127	0.109
9	H	0.185	0.031
10	H	0.185	0.031
11	H	0.200	0.074
12	H	0.200	0.074
13	H	0.170	0.034
14	H	0.170	0.034
15	H	0.202	0.065
16	H	0.202	0.065

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.440	-1.526	0.000	1.588
CHELPG
AIM
ESP	-0.462	-1.509	0.000	1.578

<r²>	154.976
(<r²>)^1/2	12.449

All results from a given calculation for C5H10O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)