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	hartrees
Energy at 0K	-269.067847
Energy at 298.15K	-269.077764
Nuclear repulsion energy	238.611780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3112	23.40
2	A	3199	3086	2.52
3	A	3132	3022	31.05
4	A	3117	3007	29.20
5	A	3077	2969	31.72
6	A	3064	2957	8.73
7	A	3042	2935	40.53
8	A	3028	2922	27.87
9	A	1707	1647	51.59
10	A	1558	1504	2.92
11	A	1543	1489	3.65
12	A	1535	1481	2.27
13	A	1450	1399	0.84
14	A	1405	1356	2.88
15	A	1394	1345	2.65
16	A	1384	1335	9.39
17	A	1320	1274	3.23
18	A	1293	1248	31.10
19	A	1262	1217	12.62
20	A	1232	1189	7.31
21	A	1120	1081	3.36
22	A	1091	1052	89.25
23	A	1052	1015	6.78
24	A	1048	1011	16.21
25	A	985	951	0.28
26	A	920	888	7.19
27	A	910	878	4.04
28	A	871	841	16.28
29	A	824	796	4.50
30	A	773	746	11.81
31	A	748	722	22.61
32	A	514	496	6.27
33	A	492	475	2.61
34	A	452	436	19.03
35	A	282	272	0.59
36	A	171	165	5.04

Atom	x (Å)	y (Å)	z (Å)
H1	1.665	1.852	-0.202
C2	0.899	1.096	-0.081
H3	-0.709	2.417	0.078
C4	-0.398	1.379	0.058
H5	-2.313	0.559	-0.491
H6	-1.831	0.193	1.168
C7	-1.455	0.294	0.140
H8	-0.749	-1.040	-1.427
H9	-1.507	-1.892	-0.063
C10	-0.858	-1.054	-0.337
H11	1.004	-2.176	-0.043
H12	0.445	-1.258	1.386
C13	0.530	-1.252	0.292
O14	1.461	-0.180	-0.104

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0833	2.4564	2.1329	4.1928	4.1050	3.5043	3.9614	4.9092	3.8505	4.0848	3.6992	3.3416	2.0442
C2	1.0833		2.0871	1.3351	3.2819	3.1349	2.4966	3.0145	3.8362	2.7877	3.2736	2.8110	2.4056	1.3941
H3	2.4564	2.0871		1.0835	2.5193	2.7190	2.2510	3.7705	4.3843	3.4986	4.9033	4.0680	3.8781	3.3890
C4	2.1329	1.3351	1.0835		2.1538	2.1660	1.5168	2.8599	3.4559	2.5071	3.8229	3.0710	2.7996	2.4319
H5	4.1928	3.2819	2.5193	2.1538		1.7661	1.0972	2.4247	2.6154	2.1779	4.3225	3.7989	3.4603	3.8654
H6	4.1050	3.1349	2.7190	2.1660	1.7661		1.0995	3.0698	2.4425	2.1832	3.8877	2.7076	2.9028	3.5488
C7	3.5043	2.4966	2.2510	1.5168	1.0972	1.0995		2.1754	2.1959	1.5495	3.4903	2.7519	2.5204	2.9647
H8	3.9614	3.0145	3.7705	2.8599	2.4247	3.0698	2.1754		1.7779	1.0952	2.5056	3.0637	2.1527	2.7160
H9	4.9092	3.8362	4.3843	3.4559	2.6154	2.4425	2.1959	1.7779		1.0953	2.5276	2.5125	2.1646	3.4273
C10	3.8505	2.7877	3.4986	2.5071	2.1779	2.1832	1.5495	1.0952	1.0953		2.1936	2.1698	1.5361	2.4893
H11	4.0848	3.2736	4.9033	3.8229	4.3225	3.8877	3.4903	2.5056	2.5276	2.1936		1.7884	1.0915	2.0488
H12	3.6992	2.8110	4.0680	3.0710	3.7989	2.7076	2.7519	3.0637	2.5125	2.1698	1.7884		1.0976	2.1015
C13	3.3416	2.4056	3.8781	2.7996	3.4603	2.9028	2.5204	2.1527	2.1646	1.5361	1.0915	1.0976		1.4744
O14	2.0442	1.3941	3.3890	2.4319	3.8654	3.5488	2.9647	2.7160	3.4273	2.4893	2.0488	2.1015	1.4744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.424	H1	C2	O14	110.576
C2	C4	H3	118.930	C2	C4	C7	122.060
C2	O14	C13	113.959	H3	C4	C7	118.975
C4	C2	O14	125.999	C4	C7	H5	109.921
C4	C7	H6	110.754	C4	C7	C10	109.692
H5	C7	H6	107.028	H5	C7	C10	109.564
H6	C7	C10	109.841	C7	C10	H8	109.480
C7	C10	H9	111.090	C7	C10	C13	109.535
H8	C10	H9	108.510	H8	C10	C13	108.633
H9	C10	C13	109.549	C10	C13	H11	112.084
C10	C13	H12	109.824	C10	C13	O14	111.534
H11	C13	H12	109.566	H11	C13	O14	104.984
H12	C13	O14	108.701

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

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.207	0.122
2	C	0.089	0.113
3	H	0.180	0.165
4	C	-0.236	-0.460
5	H	0.201	0.007
6	H	0.200	0.014
7	C	-0.407	0.187
8	H	0.214	0.098
9	H	0.194	0.029
10	C	-0.422	-0.202
11	H	0.210	0.026
12	H	0.199	0.027
13	C	-0.131	0.255
14	O	-0.498	-0.381

	x	y	z	Total
	-1.320	-0.540	0.308	1.460
CHELPG
AIM
ESP	-1.293	-0.531	0.334	1.437

	x	y	z
x	8.303	-0.289	-0.262
y	-0.289	8.194	-0.136
z	-0.262	-0.136	5.112

<r²>	143.527
(<r²>)^1/2	11.980

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

using model chemistry: B3LYP/3-21G

States and conformations

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