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	hartrees
Energy at 0K	-48.931512
Energy at 298.15K	-48.941317
Nuclear repulsion energy	128.329738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3129	35.78
2	A	3185	3084	8.22
3	A	3144	3044	58.76
4	A	3112	3014	81.40
5	A	3069	2972	61.47
6	A	3051	2954	36.44
7	A	3042	2946	61.65
8	A	3015	2920	56.46
9	A	1682	1629	65.34
10	A	1512	1465	3.91
11	A	1501	1453	4.16
12	A	1493	1445	5.35
13	A	1414	1369	0.26
14	A	1388	1344	3.02
15	A	1369	1325	0.05
16	A	1354	1311	6.51
17	A	1280	1239	2.98
18	A	1260	1220	44.51
19	A	1241	1202	32.80
20	A	1200	1162	4.89
21	A	1105	1070	6.30
22	A	1082	1048	45.68
23	A	1066	1032	51.82
24	A	1026	994	6.44
25	A	953	923	0.46
26	A	931	902	6.25
27	A	892	863	8.74
28	A	874	846	19.73
29	A	813	787	10.97
30	A	763	739	32.57
31	A	737	714	27.55
32	A	498	482	5.31
33	A	481	466	3.20
34	A	436	422	20.70
35	A	275	267	0.87
36	A	170	164	5.72

Atom	x (Å)	y (Å)	z (Å)
H1	1.720	1.874	-0.207
C2	0.936	1.124	-0.083
H3	-0.699	2.463	0.077
C4	-0.396	1.414	0.057
H5	-2.330	0.588	-0.485
H6	-1.842	0.218	1.177
C7	-1.461	0.316	0.141
H8	-0.764	-1.037	-1.443
H9	-1.515	-1.884	-0.061
C10	-0.860	-1.039	-0.344
H11	1.021	-2.178	-0.059
H12	0.477	-1.258	1.391
C13	0.540	-1.251	0.286
O14	1.482	-0.173	-0.104

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0915	2.5061	2.1812	4.2583	4.1646	3.5586	4.0214	4.9598	3.8933	4.1144	3.7283	3.3763	2.0632
C2	1.0915		2.1195	1.3701	3.3341	3.1821	2.5391	3.0680	3.8799	2.8237	3.3038	2.8383	2.4366	1.4082
H3	2.5061	2.1195		1.0925	2.5482	2.7497	2.2793	3.8172	4.4251	3.5316	4.9520	4.1183	3.9219	3.4270
C4	2.1812	1.3701	1.0925		2.1721	2.1855	1.5318	2.8977	3.4844	2.5288	3.8633	3.1113	2.8345	2.4644
H5	4.2583	3.3341	2.5482	2.1721		1.7711	1.1054	2.4522	2.6368	2.1977	4.3657	3.8480	3.4953	3.9062
H6	4.1646	3.1821	2.7497	2.1855	1.7711		1.1078	3.0988	2.4608	2.2038	3.9322	2.7575	2.9373	3.5839
C7	3.5586	2.5391	2.2793	1.5318	1.1054	1.1078		2.1975	2.2098	1.5600	3.5241	2.7920	2.5462	2.9935
H8	4.0214	3.0680	3.8172	2.8977	2.4522	3.0988	2.1975		1.7860	1.1039	2.5299	3.1015	2.1765	2.7539
H9	4.9598	3.8799	4.4251	3.4844	2.6368	2.4608	2.2098	1.7860		1.1053	2.5522	2.5432	2.1780	3.4508
C10	3.8933	2.8237	3.5316	2.5288	2.1977	2.2038	1.5600	1.1039	1.1053		2.2166	2.2006	1.5497	2.5082
H11	4.1144	3.3038	4.9520	3.8633	4.3657	3.9322	3.5241	2.5299	2.5522	2.2166		1.8009	1.0994	2.0579
H12	3.7283	2.8383	4.1183	3.1113	3.8480	2.7575	2.7920	3.1015	2.5432	2.2006	1.8009		1.1062	2.1022
C13	3.3763	2.4366	3.9219	2.8345	3.4953	2.9373	2.5462	2.1765	2.1780	1.5497	1.0994	1.1062		1.4837
O14	2.0632	1.4082	3.4270	2.4644	3.9062	3.5839	2.9935	2.7539	3.4508	2.5082	2.0579	2.1022	1.4837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.379	H1	C2	O14	110.618
C2	C4	H3	118.345	C2	C4	C7	121.987
C2	O14	C13	114.796	H3	C4	C7	119.639
C4	C2	O14	124.998	C4	C7	H5	109.843
C4	C7	H6	110.754	C4	C7	C10	109.745
H5	C7	H6	106.305	H5	C7	C10	109.904
H6	C7	C10	110.238	C7	C10	H8	109.980
C7	C10	H9	110.854	C7	C10	C13	109.924
H8	C10	H9	107.893	H8	C10	C13	109.055
H9	C10	C13	109.087	C10	C13	H11	112.479
C10	C13	H12	110.799	C10	C13	O14	111.538
H11	C13	H12	109.475	H11	C13	O14	104.642
H12	C13	O14	107.630

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	H	0.236
2	C	-0.349
3	H	0.276
4	C	-0.194
5	H	0.144
6	H	0.131
7	C	-0.260
8	H	0.149
9	H	0.140
10	C	-0.177
11	H	0.202
12	H	0.150
13	C	-0.266
14	O	-0.181

	x	y	z	Total
	-1.865	-0.514	0.409	1.977
CHELPG
AIM
ESP

	x	y	z
x	9.107	-0.381	-0.238
y	-0.381	8.423	-0.049
z	-0.238	-0.049	5.741

<r²>	120.957
(<r²>)^1/2	10.998

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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