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	hartrees
Energy at 0K	-269.713853
Energy at 298.15K	-269.723867
HF Energy	-268.831355
Nuclear repulsion energy	241.371711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3068	24.07
2	A	3247	3046	1.81
3	A	3179	2983	33.57
4	A	3161	2966	32.73
5	A	3128	2935	28.43
6	A	3110	2918	14.10
7	A	3084	2894	37.28
8	A	3079	2889	33.15
9	A	1782	1672	57.85
10	A	1570	1473	1.80
11	A	1556	1460	2.40
12	A	1543	1448	2.99
13	A	1480	1389	3.42
14	A	1448	1358	7.51
15	A	1426	1338	1.11
16	A	1397	1310	2.37
17	A	1339	1256	1.81
18	A	1328	1246	93.29
19	A	1297	1217	8.96
20	A	1250	1173	2.56
21	A	1152	1081	49.26
22	A	1146	1075	21.46
23	A	1106	1038	11.26
24	A	1070	1004	2.90
25	A	978	918	15.78
26	A	949	891	0.66
27	A	941	883	20.02
28	A	923	866	0.83
29	A	881	826	4.32
30	A	788	739	10.26
31	A	759	712	15.68
32	A	519	487	5.13
33	A	505	474	2.42
34	A	451	423	15.82
35	A	294	276	0.66
36	A	184	172	4.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.651	1.850	-0.182
C2	0.887	1.085	-0.079
H3	-0.728	2.395	0.102
C4	-0.416	1.357	0.061
H5	-2.304	0.519	-0.524
H6	-1.861	0.176	1.141
C7	-1.456	0.267	0.124
H8	-0.727	-1.076	-1.412
H9	-1.456	-1.910	-0.034
C10	-0.830	-1.058	-0.322
H11	1.037	-2.136	-0.004
H12	0.477	-1.189	1.395
C13	0.555	-1.203	0.298
O14	1.435	-0.164	-0.121

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0862	2.4570	2.1382	4.1864	4.1089	3.4999	3.9653	4.8796	3.8250	4.0370	3.6194	3.2793	2.0265
C2	1.0862		2.0879	1.3379	3.2708	3.1406	2.4896	3.0079	3.8024	2.7565	3.2251	2.7404	2.3424	1.3642
H3	2.4570	2.0879		1.0856	2.5287	2.6998	2.2491	3.7869	4.3684	3.4809	4.8643	3.9965	3.8255	3.3583
C4	2.1382	1.3379	1.0856		2.1468	2.1559	1.5075	2.8606	3.4294	2.4797	3.7833	3.0092	2.7478	2.4019
H5	4.1864	3.2708	2.5287	2.1468		1.7566	1.0963	2.4125	2.6191	2.1682	4.2992	3.7860	3.4372	3.8218
H6	4.1089	3.1406	2.6998	2.1559	1.7566		1.0983	3.0611	2.4274	2.1734	3.8797	2.7189	2.9064	3.5450
C7	3.4999	2.4896	2.2491	1.5075	1.0963	1.0983		2.1669	2.1830	1.5322	3.4654	2.7338	2.4973	2.9330
H8	3.9653	3.0079	3.7869	2.8606	2.4125	3.0611	2.1669		1.7690	1.0956	2.4939	3.0565	2.1408	2.6778
H9	4.8796	3.8024	4.3684	3.4294	2.6191	2.4274	2.1830	1.7690		1.0956	2.5035	2.5093	2.1570	3.3782
C10	3.8250	2.7565	3.4809	2.4797	2.1682	2.1734	1.5322	1.0956	1.0956		2.1793	2.1616	1.5241	2.4432
H11	4.0370	3.2251	4.8643	3.7833	4.2992	3.8797	3.4654	2.4939	2.5035	2.1793		1.7795	1.0926	2.0152
H12	3.6194	2.7404	3.9965	3.0092	3.7860	2.7189	2.7338	3.0565	2.5093	2.1616	1.7795		1.0998	2.0651
C13	3.2793	2.3424	3.8255	2.7478	3.4372	2.9064	2.4973	2.1408	2.1570	1.5241	1.0926	1.0998		1.4246
O14	2.0265	1.3642	3.3583	2.4019	3.8218	3.5450	2.9330	2.6778	3.3782	2.4432	2.0152	2.0651	1.4246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.453	H1	C2	O14	111.083
C2	C4	H3	118.600	C2	C4	C7	121.965
C2	O14	C13	114.248	H3	C4	C7	119.412
C4	C2	O14	125.463	C4	C7	H5	110.073
C4	C7	H6	110.680	C4	C7	C10	109.329
H5	C7	H6	106.337	H5	C7	C10	110.047
H6	C7	C10	110.342	C7	C10	H8	109.989
C7	C10	H9	111.258	C7	C10	C13	109.595
H8	C10	H9	107.667	H8	C10	C13	108.508
H9	C10	C13	109.765	C10	C13	H11	111.726
C10	C13	H12	109.882	C10	C13	O14	111.858
H11	C13	H12	108.517	H11	C13	O14	105.611
H12	C13	O14	109.101

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

using model chemistry: MP3=FULL/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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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: MP3=FULL/6-31G*

States and conformations

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