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	hartrees
Energy at 0K	-48.604659
Energy at 298.15K	-48.614553
HF Energy	-47.775313
Nuclear repulsion energy	130.322480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3084	25.98
2	A	3211	3060	2.60
3	A	3167	3018	35.91
4	A	3145	2996	38.80
5	A	3111	2964	26.91
6	A	3078	2933	25.61
7	A	3057	2913	49.99
8	A	3054	2910	38.40
9	A	1679	1600	69.82
10	A	1543	1470	2.40
11	A	1528	1456	3.59
12	A	1516	1444	3.16
13	A	1438	1370	2.33
14	A	1413	1346	7.41
15	A	1395	1329	1.72
16	A	1360	1296	2.93
17	A	1309	1248	3.40
18	A	1283	1223	93.80
19	A	1265	1205	12.43
20	A	1221	1163	3.68
21	A	1121	1068	5.89
22	A	1107	1055	73.41
23	A	1079	1029	9.31
24	A	1036	987	3.64
25	A	950	905	13.06
26	A	917	874	20.26
27	A	896	854	1.97
28	A	893	851	1.02
29	A	854	813	7.32
30	A	766	729	16.59
31	A	736	701	23.97
32	A	505	481	5.48
33	A	486	463	2.52
34	A	438	417	16.51
35	A	287	274	0.66
36	A	179	170	3.91

Atom	x (Å)	y (Å)	z (Å)
H1	1.731	1.813	-0.198
C2	0.943	1.072	-0.084
H3	-0.623	2.442	0.121
C4	-0.365	1.386	0.074
H5	-2.284	0.623	-0.532
H6	-1.864	0.235	1.135
C7	-1.451	0.330	0.120
H8	-0.722	-1.007	-1.430
H9	-1.513	-1.852	-0.082
C10	-0.857	-1.012	-0.342
H11	0.970	-2.165	0.055
H12	0.423	-1.127	1.408
C13	0.512	-1.206	0.314
O14	1.458	-0.207	-0.135

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0875	2.4569	2.1557	4.2003	4.1460	3.5247	3.9354	4.8957	3.8337	4.0581	3.5970	3.2964	2.0397
C2	1.0875		2.0909	1.3546	3.2887	3.1730	2.5149	2.9843	3.8185	2.7656	3.2396	2.7082	2.3526	1.3795
H3	2.4569	2.0909		1.0877	2.5480	2.7270	2.2679	3.7827	4.3893	3.4923	4.8744	3.9354	3.8254	3.3782
C4	2.1557	1.3546	1.0877		2.1523	2.1676	1.5156	2.8492	3.4390	2.4831	3.7934	2.9525	2.7472	2.4300
H5	4.2003	3.2887	2.5480	2.1523		1.7625	1.0976	2.4293	2.6303	2.1783	4.3243	3.7621	3.4464	3.8533
H6	4.1460	3.1730	2.7270	2.1676	1.7625		1.0997	3.0708	2.4415	2.1800	3.8674	2.6759	2.8979	3.5841
C7	3.5247	2.5149	2.2679	1.5156	1.0976	1.0997		2.1737	2.1922	1.5390	3.4770	2.7008	2.5004	2.9694
H8	3.9354	2.9843	3.7827	2.8492	2.4293	3.0708	2.1737		1.7768	1.0969	2.5318	3.0634	2.1462	2.6594
H9	4.8957	3.8185	4.3893	3.4390	2.6303	2.4415	2.1922	1.7768		1.0970	2.5065	2.5487	2.1622	3.3967
C10	3.8337	2.7656	3.4923	2.4831	2.1783	2.1800	1.5390	1.0969	1.0970		2.1960	2.1712	1.5302	2.4596
H11	4.0581	3.2396	4.8744	3.7934	4.3243	3.8674	3.4770	2.5318	2.5065	2.1960		1.7907	1.0931	2.0266
H12	3.5970	2.7082	3.9354	2.9525	3.7621	2.6759	2.7008	3.0634	2.5487	2.1712	1.7907		1.1007	2.0736
C13	3.2964	2.3526	3.8254	2.7472	3.4464	2.8979	2.5004	2.1462	2.1622	1.5302	1.0931	1.1007		1.4476
O14	2.0397	1.3795	3.3782	2.4300	3.8533	3.5841	2.9694	2.6594	3.3967	2.4596	2.0266	2.0736	1.4476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.578	H1	C2	O14	110.982
C2	C4	H3	117.360	C2	C4	C7	122.279
C2	O14	C13	112.622	H3	C4	C7	120.300
C4	C2	O14	125.438	C4	C7	H5	109.866
C4	C7	H6	110.955	C4	C7	C10	108.760
H5	C7	H6	106.665	H5	C7	C10	110.288
H6	C7	C10	110.300	C7	C10	H8	109.970
C7	C10	H9	111.430	C7	C10	C13	109.111
H8	C10	H9	108.165	H8	C10	C13	108.438
H9	C10	C13	109.674	C10	C13	H11	112.610
C10	C13	H12	110.161	C10	C13	O14	111.350
H11	C13	H12	109.413	H11	C13	O14	104.954
H12	C13	O14	108.146

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)

using model chemistry: MP2/CEP-121G*

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
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All results from a given calculation for C5H8O (2H-Pyran, 3,4-dihydro-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)