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	hartrees
Energy at 0K	-269.687119
Energy at 298.15K	-269.697123
HF Energy	-268.831169
Nuclear repulsion energy	241.141862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3068	24.19
2	A	3245	3046	1.85
3	A	3178	2983	33.77
4	A	3161	2966	32.94
5	A	3127	2935	28.46
6	A	3109	2919	14.30
7	A	3083	2894	37.43
8	A	3079	2890	33.27
9	A	1779	1670	57.40
10	A	1569	1473	1.74
11	A	1556	1460	2.27
12	A	1542	1448	2.93
13	A	1478	1387	3.43
14	A	1446	1357	7.64
15	A	1425	1337	1.11
16	A	1395	1309	2.32
17	A	1337	1254	1.87
18	A	1325	1244	91.71
19	A	1295	1216	9.44
20	A	1248	1172	2.57
21	A	1150	1080	46.54
22	A	1144	1074	24.80
23	A	1105	1037	11.13
24	A	1068	1002	2.90
25	A	977	917	15.73
26	A	944	886	2.56
27	A	939	882	18.08
28	A	922	865	0.81
29	A	879	825	4.39
30	A	786	738	9.78
31	A	757	711	16.16
32	A	518	486	4.99
33	A	504	473	2.44
34	A	450	422	15.96
35	A	293	275	0.66
36	A	183	172	4.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.665	1.837	-0.182
C2	0.895	1.079	-0.079
H3	-0.704	2.400	0.112
C4	-0.404	1.358	0.065
H5	-2.300	0.540	-0.528
H6	-1.865	0.187	1.136
C7	-1.455	0.278	0.120
H8	-0.721	-1.063	-1.415
H9	-1.472	-1.901	-0.049
C10	-0.837	-1.051	-0.325
H11	1.019	-2.148	0.027
H12	0.461	-1.163	1.402
C13	0.540	-1.206	0.307
O14	1.436	-0.179	-0.129

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0854	2.4527	2.1387	4.1861	4.1137	3.5012	3.9523	4.8817	3.8242	4.0420	3.6002	3.2813	2.0300
C2	1.0854		2.0832	1.3372	3.2712	3.1450	2.4912	2.9971	3.8057	2.7568	3.2305	2.7220	2.3446	1.3702
H3	2.4527	2.0832		1.0855	2.5334	2.7012	2.2513	3.7847	4.3722	3.4818	4.8640	3.9649	3.8203	3.3600
C4	2.1387	1.3372	1.0855		2.1478	2.1568	1.5077	2.8546	3.4310	2.4787	3.7837	2.9823	2.7436	2.4056
H5	4.1861	3.2712	2.5334	2.1478		1.7558	1.0966	2.4182	2.6215	2.1709	4.3064	3.7750	3.4371	3.8251
H6	4.1137	3.1450	2.7012	2.1568	1.7558		1.0987	3.0618	2.4325	2.1733	3.8725	2.7026	2.9007	3.5535
C7	3.5012	2.4912	2.2513	1.5077	1.0966	1.0987		2.1666	2.1857	1.5323	3.4662	2.7190	2.4942	2.9375
H8	3.9523	2.9971	3.7847	2.8546	2.4182	3.0618	2.1666		1.7692	1.0957	2.5061	3.0564	2.1386	2.6617
H9	4.8817	3.8057	4.3722	3.4310	2.6215	2.4325	2.1857	1.7692		1.0957	2.5042	2.5275	2.1583	3.3800
C10	3.8242	2.7568	3.4818	2.4787	2.1709	2.1733	1.5323	1.0957	1.0957		2.1842	2.1638	1.5234	2.4424
H11	4.0420	3.2305	4.8640	3.7837	4.3064	3.8725	3.4662	2.5061	2.5042	2.1842		1.7811	1.0923	2.0179
H12	3.6002	2.7220	3.9649	2.9823	3.7750	2.7026	2.7190	3.0564	2.5275	2.1638	1.7811		1.0994	2.0643
C13	3.2813	2.3446	3.8203	2.7436	3.4371	2.9007	2.4942	2.1386	2.1583	1.5234	1.0923	1.0994		1.4304
O14	2.0300	1.3702	3.3600	2.4056	3.8251	3.5535	2.9375	2.6617	3.3800	2.4424	2.0179	2.0643	1.4304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.632	H1	C2	O14	110.991
C2	C4	H3	118.232	C2	C4	C7	122.137
C2	O14	C13	113.670	H3	C4	C7	119.605
C4	C2	O14	125.374	C4	C7	H5	110.115
C4	C7	H6	110.707	C4	C7	C10	109.241
H5	C7	H6	106.220	H5	C7	C10	110.230
H6	C7	C10	110.298	C7	C10	H8	109.942
C7	C10	H9	111.462	C7	C10	C13	109.421
H8	C10	H9	107.670	H8	C10	C13	108.370
H9	C10	C13	109.912	C10	C13	H11	112.188
C10	C13	H12	110.126	C10	C13	O14	111.515
H11	C13	H12	108.716	H11	C13	O14	105.455
H12	C13	O14	108.668

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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