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	hartrees
Energy at 0K	-269.648916
Energy at 298.15K	-269.658890
HF Energy	-268.830552
Nuclear repulsion energy	241.193536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3079	22.83
2	A	3243	3058	1.16
3	A	3186	3005	29.95
4	A	3171	2990	26.53
5	A	3133	2955	23.17
6	A	3112	2935	15.87
7	A	3086	2910	39.44
8	A	3083	2907	30.03
9	A	1735	1636	58.47
10	A	1565	1476	1.87
11	A	1552	1463	1.90
12	A	1539	1451	3.04
13	A	1466	1382	2.73
14	A	1435	1353	6.47
15	A	1415	1334	1.28
16	A	1387	1308	2.90
17	A	1331	1255	3.59
18	A	1311	1236	82.63
19	A	1289	1215	12.76
20	A	1241	1170	3.32
21	A	1143	1078	5.20
22	A	1132	1067	72.72
23	A	1102	1039	7.27
24	A	1060	1000	2.58
25	A	972	916	10.25
26	A	935	882	19.21
27	A	925	872	1.47
28	A	918	866	0.99
29	A	873	823	6.83
30	A	779	735	8.30
31	A	753	710	18.33
32	A	515	486	5.12
33	A	496	468	2.47
34	A	449	423	16.24
35	A	294	277	0.72
36	A	184	173	3.98

Atom	x (Å)	y (Å)	z (Å)
H1	1.616	1.875	-0.199
C2	0.867	1.098	-0.083
H3	-0.771	2.380	0.098
C4	-0.444	1.345	0.065
H5	-2.317	0.477	-0.512
H6	-1.857	0.127	1.147
C7	-1.459	0.239	0.129
H8	-0.690	-1.058	-1.423
H9	-1.420	-1.932	-0.069
C10	-0.808	-1.063	-0.334
H11	1.068	-2.118	0.008
H12	0.480	-1.169	1.398
C13	0.565	-1.194	0.302
O14	1.446	-0.142	-0.115

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0860	2.4582	2.1443	4.1864	4.1153	3.4993	3.9266	4.8719	3.8120	4.0363	3.6210	3.2832	2.0259
C2	1.0860		2.0878	1.3427	3.2723	3.1429	2.4889	2.9774	3.7965	2.7458	3.2237	2.7356	2.3440	1.3684
H3	2.4582	2.0878		1.0855	2.5261	2.7121	2.2484	3.7593	4.3634	3.4699	4.8601	3.9812	3.8212	3.3640
C4	2.1443	1.3427	1.0855		2.1430	2.1567	1.5022	2.8363	3.4218	2.4678	3.7794	2.9921	2.7430	2.4115
H5	4.1864	3.2723	2.5261	2.1430		1.7560	1.0965	2.4153	2.6085	2.1635	4.2970	3.7654	3.4300	3.8341
H6	4.1153	3.1429	2.7121	2.1567	1.7560		1.0985	3.0608	2.4305	2.1702	3.8593	2.6843	2.8859	3.5461
C7	3.4993	2.4889	2.2484	1.5022	1.0965	1.0985		2.1640	2.1808	1.5282	3.4584	2.7120	2.4871	2.9403
H8	3.9266	2.9774	3.7593	2.8363	2.4153	3.0608	2.1640		1.7698	1.0951	2.5024	3.0555	2.1379	2.6666
H9	4.8719	3.7965	4.3634	3.4218	2.6085	2.4305	2.1808	1.7698		1.0956	2.4964	2.5185	2.1506	3.3798
C10	3.8120	2.7458	3.4699	2.4678	2.1635	2.1702	1.5282	1.0951	1.0956		2.1794	2.1608	1.5195	2.4449
H11	4.0363	3.2237	4.8601	3.7794	4.2970	3.8593	3.4584	2.5024	2.4964	2.1794		1.7826	1.0921	2.0161
H12	3.6210	2.7356	3.9812	2.9921	3.7654	2.6843	2.7120	3.0555	2.5185	2.1608	1.7826		1.0990	2.0682
C13	3.2832	2.3440	3.8212	2.7430	3.4300	2.8859	2.4871	2.1379	2.1506	1.5195	1.0921	1.0990		1.4344
O14	2.0259	1.3684	3.3640	2.4115	3.8341	3.5461	2.9403	2.6666	3.3798	2.4449	2.0161	2.0682	1.4344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.648	H1	C2	O14	110.736
C2	C4	H3	118.208	C2	C4	C7	121.961
C2	O14	C13	113.480	H3	C4	C7	119.786
C4	C2	O14	125.616	C4	C7	H5	110.121
C4	C7	H6	111.098	C4	C7	C10	109.042
H5	C7	H6	106.260	H5	C7	C10	109.939
H6	C7	C10	110.355	C7	C10	H8	110.061
C7	C10	H9	111.371	C7	C10	C13	109.385
H8	C10	H9	107.773	H8	C10	C13	108.615
H9	C10	C13	109.582	C10	C13	H11	112.093
C10	C13	H12	110.188	C10	C13	O14	111.694
H11	C13	H12	108.889	H11	C13	O14	105.071
H12	C13	O14	108.722

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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