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	hartrees
Energy at 0K	-270.584392
Energy at 298.15K	-270.594250
HF Energy	-270.584392
Nuclear repulsion energy	240.972803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3091	29.70
2	A	3180	3069	3.66
3	A	3101	2992	39.88
4	A	3090	2982	42.08
5	A	3049	2943	47.55
6	A	3036	2930	11.00
7	A	3005	2899	54.29
8	A	2999	2894	34.81
9	A	1710	1650	72.26
10	A	1511	1458	1.26
11	A	1495	1443	1.25
12	A	1484	1433	1.67
13	A	1433	1382	3.27
14	A	1397	1348	4.04
15	A	1367	1319	2.56
16	A	1348	1301	5.64
17	A	1299	1254	2.56
18	A	1274	1229	68.32
19	A	1248	1205	19.38
20	A	1204	1162	2.83
21	A	1102	1064	4.57
22	A	1090	1052	76.51
23	A	1061	1023	7.86
24	A	1033	997	2.10
25	A	947	914	2.10
26	A	941	909	8.27
27	A	905	873	18.62
28	A	879	848	1.27
29	A	845	815	4.87
30	A	762	735	13.63
31	A	740	714	8.74
32	A	498	481	6.09
33	A	480	463	1.62
34	A	439	424	10.53
35	A	270	261	0.52
36	A	178	171	2.57

Atom	x (Å)	y (Å)	z (Å)
H1	1.608	1.879	-0.199
C2	0.860	1.102	-0.083
H3	-0.776	2.380	0.092
C4	-0.446	1.347	0.063
H5	-2.321	0.472	-0.516
H6	-1.869	0.134	1.145
C7	-1.464	0.238	0.128
H8	-0.710	-1.086	-1.417
H9	-1.414	-1.943	-0.039
C10	-0.810	-1.076	-0.325
H11	1.090	-2.112	-0.015
H12	0.510	-1.185	1.392
C13	0.580	-1.196	0.294
O14	1.445	-0.129	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0850	2.4530	2.1381	4.1848	4.1159	3.4975	3.9561	4.8751	3.8198	4.0286	3.6230	3.2800	2.0164
C2	1.0850		2.0830	1.3369	3.2709	3.1451	2.4876	3.0054	3.8006	2.7545	3.2227	2.7437	2.3457	1.3631
H3	2.4530	2.0830		1.0847	2.5286	2.7104	2.2496	3.7808	4.3719	3.4807	4.8649	4.0061	3.8298	3.3567
C4	2.1381	1.3369	1.0847		2.1476	2.1600	1.5059	2.8598	3.4309	2.4801	3.7853	3.0149	2.7522	2.4054
H5	4.1848	3.2709	2.5286	2.1476		1.7536	1.0971	2.4155	2.6241	2.1717	4.3084	3.7941	3.4431	3.8347
H6	4.1159	3.1451	2.7104	2.1600	1.7536		1.0997	3.0649	2.4343	2.1789	3.8918	2.7313	2.9142	3.5547
C7	3.4975	2.4876	2.2496	1.5059	1.0971	1.0997		2.1696	2.1885	1.5360	3.4732	2.7415	2.5023	2.9415
H8	3.9561	3.0054	3.7808	2.8598	2.4155	3.0649	2.1696		1.7682	1.0959	2.5018	3.0636	2.1460	2.6950
H9	4.8751	3.8006	4.3719	3.4309	2.6241	2.4343	2.1885	1.7682		1.0953	2.5095	2.5143	2.1551	3.3868
C10	3.8198	2.7545	3.4807	2.4801	2.1717	2.1789	1.5360	1.0959	1.0953		2.1860	2.1680	1.5263	2.4546
H11	4.0286	3.2227	4.8649	3.7853	4.3084	3.8918	3.4732	2.5018	2.5095	2.1860		1.7815	1.0926	2.0169
H12	3.6230	2.7437	4.0061	3.0149	3.7941	2.7313	2.7415	3.0636	2.5143	2.1680	1.7815		1.0996	2.0627
C13	3.2800	2.3457	3.8298	2.7522	3.4431	2.9142	2.5023	2.1460	2.1551	1.5263	1.0926	1.0996		1.4331
O14	2.0164	1.3631	3.3567	2.4054	3.8347	3.5547	2.9415	2.6950	3.3868	2.4546	2.0169	2.0627	1.4331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.643	H1	C2	O14	110.393
C2	C4	H3	118.306	C2	C4	C7	121.990
C2	O14	C13	114.025	H3	C4	C7	119.652
C4	C2	O14	125.964	C4	C7	H5	110.194
C4	C7	H6	111.025	C4	C7	C10	109.231
H5	C7	H6	105.917	H5	C7	C10	110.009
H6	C7	C10	110.427	C7	C10	H8	109.918
C7	C10	H9	111.456	C7	C10	C13	109.598
H8	C10	H9	107.596	H8	C10	C13	108.734
H9	C10	C13	109.479	C10	C13	H11	112.110
C10	C13	H12	110.240	C10	C13	O14	112.043
H11	C13	H12	108.709	H11	C13	O14	105.191
H12	C13	O14	108.341

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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