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	hartrees
Energy at 0K	-48.531755
Energy at 298.15K	-48.541645
HF Energy	-47.758254
Nuclear repulsion energy	129.612699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3082	28.43
2	A	3216	3054	1.45
3	A	3183	3022	44.16
4	A	3174	3014	34.60
5	A	3142	2983	23.85
6	A	3101	2944	32.36
7	A	3082	2926	56.59
8	A	3079	2923	42.13
9	A	1701	1615	73.19
10	A	1534	1456	2.34
11	A	1521	1444	2.51
12	A	1505	1429	4.34
13	A	1439	1367	2.38
14	A	1413	1341	8.00
15	A	1402	1331	1.27
16	A	1357	1288	4.03
17	A	1313	1247	3.48
18	A	1282	1217	105.66
19	A	1275	1211	2.93
20	A	1224	1162	5.77
21	A	1123	1066	5.57
22	A	1105	1050	70.33
23	A	1088	1033	9.34
24	A	1039	987	5.08
25	A	959	910	9.97
26	A	923	877	24.68
27	A	903	857	1.13
28	A	902	856	1.60
29	A	854	811	7.14
30	A	771	732	24.97
31	A	744	707	25.95
32	A	502	477	5.56
33	A	484	459	2.53
34	A	440	417	18.01
35	A	292	277	0.80
36	A	182	173	3.84

Atom	x (Å)	y (Å)	z (Å)
H1	1.646	1.882	-0.207
C2	0.891	1.098	-0.085
H3	-0.757	2.411	0.103
C4	-0.449	1.361	0.069
H5	-2.342	0.495	-0.522
H6	-1.880	0.127	1.156
C7	-1.484	0.246	0.129
H8	-0.695	-1.060	-1.442
H9	-1.439	-1.944	-0.070
C10	-0.822	-1.068	-0.345
H11	1.065	-2.142	0.035
H12	0.471	-1.142	1.417
C13	0.562	-1.201	0.314
O14	1.467	-0.155	-0.120

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0955	2.4793	2.1759	4.2342	4.1682	3.5476	3.9573	4.9164	3.8483	4.0731	3.6281	3.3099	2.0467
C2	1.0955		2.1149	1.3736	3.3180	3.1878	2.5321	3.0023	3.8313	2.7732	3.2466	2.7290	2.3567	1.3794
H3	2.4793	2.1149		1.0948	2.5637	2.7546	2.2836	3.7994	4.4105	3.5076	4.9037	3.9817	3.8510	3.4025
C4	2.1759	1.3736	1.0948		2.1644	2.1803	1.5224	2.8641	3.4521	2.4914	3.8155	2.9874	2.7650	2.4500
H5	4.2342	3.3180	2.5637	2.1644		1.7790	1.1058	2.4455	2.6400	2.1883	4.3446	3.7889	3.4665	3.8857
H6	4.1682	3.1878	2.7546	2.1803	1.7790		1.1073	3.0921	2.4458	2.1907	3.8828	2.6845	2.9049	3.5938
C7	3.5476	2.5321	2.2836	1.5224	1.1058	1.1073		2.1898	2.1990	1.5457	3.4939	2.7217	2.5133	2.9888
H8	3.9573	3.0023	3.7994	2.8641	2.4455	3.0921	2.1898		1.7935	1.1044	2.5393	3.0882	2.1643	2.6909
H9	4.9164	3.8313	4.4105	3.4521	2.6400	2.4458	2.1990	1.7935		1.1062	2.5138	2.5496	2.1687	3.4130
C10	3.8483	2.7732	3.5076	2.4914	2.1883	2.1907	1.5457	1.1044	1.1062		2.2037	2.1861	1.5385	2.4745
H11	4.0731	3.2466	4.9037	3.8155	4.3446	3.8828	3.4939	2.5393	2.5138	2.2037		1.8058	1.1022	2.0333
H12	3.6281	2.7290	3.9817	2.9874	3.7889	2.6845	2.7217	3.0882	2.5496	2.1861	1.8058		1.1078	2.0809
C13	3.3099	2.3567	3.8510	2.7650	3.4665	2.9049	2.5133	2.1643	2.1687	1.5385	1.1022	1.1078		1.4504
O14	2.0467	1.3794	3.4025	2.4500	3.8857	3.5938	2.9888	2.6909	3.4130	2.4745	2.0333	2.0809	1.4504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.193	H1	C2	O14	111.069
C2	C4	H3	117.471	C2	C4	C7	121.847
C2	O14	C13	112.755	H3	C4	C7	120.628
C4	C2	O14	125.734	C4	C7	H5	109.862
C4	C7	H6	111.027	C4	C7	C10	108.586
H5	C7	H6	106.998	H5	C7	C10	110.130
H6	C7	C10	110.234	C7	C10	H8	110.336
C7	C10	H9	110.946	C7	C10	C13	109.151
H8	C10	H9	108.450	H8	C10	C13	108.842
H9	C10	C13	109.076	C10	C13	H11	112.068
C10	C13	H12	110.337	C10	C13	O14	111.730
H11	C13	H12	109.596	H11	C13	O14	104.788
H12	C13	O14	108.116

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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