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	hartrees
Energy at 0K	-270.468213
Energy at 298.15K	-270.478124
Nuclear repulsion energy	238.599233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3124	22.89
2	A	3205	3084	7.77
3	A	3145	3026	33.40
4	A	3104	2986	45.24
5	A	3064	2947	47.65
6	A	3051	2935	10.49
7	A	3041	2925	43.11
8	A	3011	2897	39.56
9	A	1718	1653	52.18
10	A	1546	1487	2.68
11	A	1534	1476	3.73
12	A	1528	1470	1.67
13	A	1443	1388	1.04
14	A	1410	1356	3.79
15	A	1394	1341	0.58
16	A	1383	1331	6.35
17	A	1308	1258	3.43
18	A	1285	1237	32.69
19	A	1260	1212	24.37
20	A	1224	1178	4.33
21	A	1129	1086	4.62
22	A	1096	1055	58.78
23	A	1068	1028	45.87
24	A	1051	1011	3.02
25	A	970	933	0.34
26	A	939	904	8.12
27	A	915	880	4.94
28	A	881	847	15.07
29	A	824	793	11.59
30	A	774	744	11.37
31	A	748	720	21.25
32	A	515	495	5.11
33	A	498	479	2.78
34	A	450	433	18.14
35	A	278	268	0.75
36	A	173	166	5.57

Atom	x (Å)	y (Å)	z (Å)
H1	1.731	1.803	-0.194
C2	0.934	1.079	-0.080
H3	-0.647	2.437	0.085
C4	-0.363	1.390	0.058
H5	-2.293	0.619	-0.504
H6	-1.846	0.257	1.155
C7	-1.444	0.334	0.132
H8	-0.797	-1.049	-1.417
H9	-1.559	-1.849	-0.037
C10	-0.886	-1.032	-0.324
H11	0.954	-2.199	-0.059
H12	0.441	-1.282	1.383
C13	0.498	-1.270	0.286
O14	1.447	-0.218	-0.106

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0829	2.4769	2.1491	4.2055	4.1232	3.5134	4.0027	4.9181	3.8605	4.0793	3.6969	3.3457	2.0427
C2	1.0829		2.0909	1.3409	3.2867	3.1504	2.5008	3.0518	3.8459	2.7980	3.2783	2.8204	2.4167	1.3951
H3	2.4769	2.0909		1.0852	2.5218	2.7078	2.2493	3.7991	4.3842	3.5015	4.9070	4.0862	3.8849	3.3872
C4	2.1491	1.3409	1.0852		2.1528	2.1641	1.5129	2.8837	3.4545	2.5075	3.8250	3.0884	2.8049	2.4270
H5	4.2055	3.2867	2.5218	2.1528		1.7558	1.0984	2.4194	2.6174	2.1769	4.3220	3.8269	3.4611	3.8531
H6	4.1232	3.1504	2.7078	2.1641	1.7558		1.1013	3.0693	2.4376	2.1841	3.9170	2.7654	2.9289	3.5582
C7	3.5134	2.5008	2.2493	1.5129	1.0984	1.1013		2.1754	2.1932	1.5449	3.4933	2.7797	2.5232	2.9533
H8	4.0027	3.0518	3.7991	2.8837	2.4194	3.0693	2.1754		1.7675	1.0970	2.4964	3.0701	2.1507	2.7287
H9	4.9181	3.8459	4.3842	3.4545	2.6174	2.4376	2.1932	1.7675		1.0966	2.5367	2.5174	2.1610	3.4210
C10	3.8605	2.7980	3.5015	2.5075	2.1769	2.1841	1.5449	1.0970	1.0966		2.1945	2.1759	1.5306	2.4808
H11	4.0793	3.2783	4.9070	3.8250	4.3220	3.9170	3.4933	2.4964	2.5367	2.1945		1.7842	1.0911	2.0424
H12	3.6969	2.8204	4.0862	3.0884	3.8269	2.7654	2.7797	3.0701	2.5174	2.1759	1.7842		1.0984	2.0888
C13	3.3457	2.4167	3.8849	2.8049	3.4611	2.9289	2.5232	2.1507	2.1610	1.5306	1.0911	1.0984		1.4704
O14	2.0427	1.3951	3.3872	2.4270	3.8531	3.5582	2.9533	2.7287	3.4210	2.4808	2.0424	2.0888	1.4704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.578	H1	C2	O14	110.414
C2	C4	H3	118.666	C2	C4	C7	122.286
C2	O14	C13	114.972	H3	C4	C7	119.016
C4	C2	O14	125.006	C4	C7	H5	110.045
C4	C7	H6	110.766	C4	C7	C10	110.173
H5	C7	H6	105.916	H5	C7	C10	109.732
H6	C7	C10	110.125	C7	C10	H8	109.699
C7	C10	H9	111.126	C7	C10	C13	110.256
H8	C10	H9	107.366	H8	C10	C13	108.748
H9	C10	C13	109.572	C10	C13	H11	112.575
C10	C13	H12	110.640	C10	C13	O14	111.500
H11	C13	H12	109.151	H11	C13	O14	104.786
H12	C13	O14	107.931

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	H	0.144
2	C	0.121
3	H	0.119
4	C	-0.138
5	H	0.140
6	H	0.140
7	C	-0.283
8	H	0.153
9	H	0.132
10	C	-0.282
11	H	0.154
12	H	0.144
13	C	-0.023
14	O	-0.522

	x	y	z	Total
	-1.607	-0.421	0.360	1.700
CHELPG
AIM
ESP

	x	y	z
x	8.735	-0.301	-0.271
y	-0.301	8.532	-0.117
z	-0.271	-0.117	5.510

<r²>	143.763
(<r²>)^1/2	11.990

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

using model chemistry: B3LYP/6-31G

States and conformations

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