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	hartrees
Energy at 0K	-270.196554
Energy at 298.15K	-270.206298
Nuclear repulsion energy	239.738813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3094	28.56
2	A	3125	3074	3.55
3	A	3052	3002	36.37
4	A	3040	2990	34.54
5	A	2997	2948	41.39
6	A	2985	2936	10.90
7	A	2951	2903	52.73
8	A	2944	2895	34.49
9	A	1680	1652	68.34
10	A	1479	1454	1.83
11	A	1465	1441	2.61
12	A	1454	1430	1.94
13	A	1400	1377	2.97
14	A	1366	1343	4.85
15	A	1340	1318	2.16
16	A	1318	1296	4.66
17	A	1272	1251	2.34
18	A	1247	1227	77.56
19	A	1226	1206	10.22
20	A	1180	1161	4.12
21	A	1078	1060	4.70
22	A	1073	1055	65.97
23	A	1048	1030	8.54
24	A	1014	997	2.19
25	A	932	917	7.37
26	A	893	878	18.05
27	A	892	877	1.74
28	A	865	851	1.02
29	A	835	821	5.30
30	A	742	730	2.68
31	A	716	704	22.11
32	A	495	487	4.62
33	A	480	472	1.72
34	A	433	426	14.81
35	A	274	270	0.66
36	A	178	175	2.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.627	1.885	-0.204
C2	0.871	1.103	-0.083
H3	-0.773	2.398	0.094
C4	-0.446	1.354	0.066
H5	-2.329	0.483	-0.526
H6	-1.886	0.141	1.148
C7	-1.467	0.246	0.126
H8	-0.717	-1.089	-1.425
H9	-1.431	-1.948	-0.038
C10	-0.818	-1.075	-0.325
H11	1.084	-2.131	-0.013
H12	0.503	-1.190	1.401
C13	0.575	-1.203	0.294
O14	1.455	-0.136	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0948	2.4724	2.1571	4.2100	4.1483	3.5177	3.9791	4.9067	3.8417	4.0573	3.6466	3.3008	2.0310
C2	1.0948		2.0998	1.3486	3.2896	3.1682	2.4992	3.0212	3.8224	2.7669	3.2419	2.7563	2.3558	1.3705
H3	2.4724	2.0998		1.0940	2.5438	2.7276	2.2616	3.8035	4.3974	3.4983	4.8957	4.0263	3.8503	3.3804
C4	2.1571	1.3486	1.0940		2.1579	2.1711	1.5086	2.8749	3.4477	2.4885	3.8068	3.0260	2.7631	2.4219
H5	4.2100	3.2896	2.5438	2.1579		1.7654	1.1066	2.4247	2.6379	2.1805	4.3300	3.8131	3.4575	3.8567
H6	4.1483	3.1682	2.7276	2.1711	1.7654		1.1093	3.0817	2.4454	2.1880	3.9151	2.7466	2.9310	3.5811
C7	3.5177	2.4992	2.2616	1.5086	1.1066	1.1093		2.1790	2.2002	1.5391	3.4894	2.7517	2.5098	2.9566
H8	3.9791	3.0212	3.8035	2.8749	2.4247	3.0817	2.1790		1.7804	1.1050	2.5143	3.0797	2.1536	2.7102
H9	4.9067	3.8224	4.3974	3.4477	2.6379	2.4454	2.2002	1.7804		1.1044	2.5216	2.5274	2.1655	3.4082
C10	3.8417	2.7669	3.4983	2.4885	2.1805	2.1880	1.5391	1.1050	1.1044		2.1974	2.1763	1.5296	2.4681
H11	4.0573	3.2419	4.8957	3.8068	4.3300	3.9151	3.4894	2.5143	2.5216	2.1974		1.7949	1.1018	2.0313
H12	3.6466	2.7563	4.0263	3.0260	3.8131	2.7466	2.7517	3.0797	2.5274	2.1763	1.7949		1.1091	2.0756
C13	3.3008	2.3558	3.8503	2.7631	3.4575	2.9310	2.5098	2.1536	2.1655	1.5296	1.1018	1.1091		1.4417
O14	2.0310	1.3705	3.3804	2.4219	3.8567	3.5811	2.9566	2.7102	3.4082	2.4681	2.0313	2.0756	1.4417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.636	H1	C2	O14	110.441
C2	C4	H3	118.180	C2	C4	C7	121.920
C2	O14	C13	113.778	H3	C4	C7	119.830
C4	C2	O14	125.923	C4	C7	H5	110.257
C4	C7	H6	111.142	C4	C7	C10	109.471
H5	C7	H6	105.634	H5	C7	C10	109.927
H6	C7	C10	110.355	C7	C10	H8	109.902
C7	C10	H9	111.617	C7	C10	C13	109.744
H8	C10	H9	107.382	H8	C10	C13	108.581
H9	C10	C13	109.542	C10	C13	H11	112.225
C10	C13	H12	110.109	C10	C13	O14	112.298
H11	C13	H12	108.558	H11	C13	O14	105.213
H12	C13	O14	108.219

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

using model chemistry: PBEPBEultrafine/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	0.083
3	H	0.133
4	C	-0.176
5	H	0.160
6	H	0.158
7	C	-0.324
8	H	0.170
9	H	0.153
10	C	-0.327
11	H	0.162
12	H	0.155
13	C	-0.085
14	O	-0.407

	x	y	z	Total
	-1.046	-0.590	0.242	1.225
CHELPG
AIM
ESP

	x	y	z
x	9.084	-0.245	-0.226
y	-0.245	8.840	-0.125
z	-0.226	-0.125	5.823

<r²>	142.304
(<r²>)^1/2	11.929

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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