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	hartrees
Energy at 0K	-270.505214
Energy at 298.15K	-270.515056
Nuclear repulsion energy	237.749136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3124	29.11
2	A	3208	3084	5.48
3	A	3155	3033	42.17
4	A	3120	2999	60.66
5	A	3080	2961	47.20
6	A	3059	2940	24.96
7	A	3049	2931	53.98
8	A	3026	2909	46.08
9	A	1694	1629	66.29
10	A	1523	1464	4.94
11	A	1512	1453	7.50
12	A	1504	1446	6.01
13	A	1422	1367	0.53
14	A	1396	1342	2.14
15	A	1378	1325	0.62
16	A	1365	1312	7.35
17	A	1292	1242	2.19
18	A	1272	1223	52.42
19	A	1249	1200	27.78
20	A	1208	1161	3.83
21	A	1113	1070	4.83
22	A	1093	1051	44.55
23	A	1076	1034	53.41
24	A	1034	994	5.58
25	A	964	927	0.30
26	A	936	900	6.37
27	A	900	865	8.45
28	A	878	844	20.16
29	A	817	786	11.60
30	A	765	736	19.54
31	A	740	712	32.44
32	A	509	489	6.33
33	A	490	471	3.03
34	A	447	430	20.52
35	A	270	260	1.03
36	A	172	165	5.58

Atom	x (Å)	y (Å)	z (Å)
H1	1.763	1.784	-0.201
C2	0.956	1.068	-0.082
H3	-0.612	2.455	0.077
C4	-0.346	1.401	0.057
H5	-2.294	0.655	-0.493
H6	-1.835	0.282	1.165
C7	-1.445	0.354	0.137
H8	-0.818	-1.032	-1.423
H9	-1.589	-1.831	-0.042
C10	-0.906	-1.021	-0.328
H11	0.921	-2.219	-0.067
H12	0.420	-1.298	1.383
C13	0.480	-1.282	0.284
O14	1.451	-0.240	-0.101

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0853	2.4835	2.1594	4.2210	4.1315	3.5284	4.0106	4.9329	3.8739	4.0924	3.7160	3.3583	2.0505
C2	1.0853		2.0995	1.3517	3.3018	3.1566	2.5145	3.0590	3.8584	2.8093	3.2868	2.8335	2.4250	1.3986
H3	2.4835	2.0995		1.0869	2.5284	2.7203	2.2606	3.8020	4.3979	3.5117	4.9206	4.1053	3.8984	3.3984
C4	2.1594	1.3517	1.0869		2.1564	2.1672	1.5196	2.8867	3.4645	2.5154	3.8372	3.1035	2.8165	2.4389
H5	4.2210	3.3018	2.5284	2.1564		1.7596	1.0990	2.4273	2.6233	2.1821	4.3328	3.8339	3.4714	3.8698
H6	4.1315	3.1566	2.7203	2.1672	1.7596		1.1016	3.0756	2.4460	2.1889	3.9202	2.7628	2.9298	3.5598
C7	3.5284	2.5145	2.2606	1.5196	1.0990	1.1016		2.1795	2.1976	1.5486	3.5011	2.7858	2.5307	2.9655
H8	4.0106	3.0590	3.8020	2.8867	2.4273	3.0756	2.1795		1.7723	1.0980	2.5035	3.0782	2.1590	2.7423
H9	4.9329	3.8584	4.3979	3.4645	2.6233	2.4460	2.1976	1.7723		1.0982	2.5399	2.5206	2.1662	3.4317
C10	3.8739	2.8093	3.5117	2.5154	2.1821	2.1889	1.5486	1.0980	1.0982		2.2000	2.1828	1.5380	2.4929
H11	4.0924	3.2868	4.9206	3.8372	4.3328	3.9202	3.5011	2.5035	2.5399	2.2000		1.7890	1.0934	2.0485
H12	3.7160	2.8335	4.1053	3.1035	3.8339	2.7628	2.7858	3.0782	2.5206	2.1828	1.7890		1.1003	2.0931
C13	3.3583	2.4250	3.8984	2.8165	3.4714	2.9298	2.5307	2.1590	2.1662	1.5380	1.0934	1.1003		1.4745
O14	2.0505	1.3986	3.3984	2.4389	3.8698	3.5598	2.9655	2.7423	3.4317	2.4929	2.0485	2.0931	1.4745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.409	H1	C2	O14	110.656
C2	C4	H3	118.441	C2	C4	C7	122.158
C2	O14	C13	115.114	H3	C4	C7	119.370
C4	C2	O14	124.933	C4	C7	H5	109.831
C4	C7	H6	110.533	C4	C7	C10	110.136
H5	C7	H6	106.189	H5	C7	C10	109.849
H6	C7	C10	110.230	C7	C10	H8	109.700
C7	C10	H9	111.115	C7	C10	C13	110.147
H8	C10	H9	107.605	H8	C10	C13	108.831
H9	C10	C13	109.378	C10	C13	H11	112.353
C10	C13	H12	110.557	C10	C13	O14	111.676
H11	C13	H12	109.274	H11	C13	O14	104.855
H12	C13	O14	107.884

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

using model chemistry: B3LYP/SDD

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	0.220
2	C	-0.092
3	H	0.205
4	C	-0.239
5	H	0.198
6	H	0.193
7	C	-0.363
8	H	0.208
9	H	0.187
10	C	-0.378
11	H	0.206
12	H	0.187
13	C	-0.243
14	O	-0.288

	x	y	z	Total
	-1.828	-0.470	0.376	1.925
CHELPG
AIM
ESP

	x	y	z
x	8.753	-0.371	-0.252
y	-0.371	8.329	-0.076
z	-0.252	-0.076	5.569

<r²>	144.555
(<r²>)^1/2	12.023

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

using model chemistry: B3LYP/SDD

States and conformations

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