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	hartrees
Energy at 0K	-270.447929
Energy at 298.15K	-270.457862
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3103	20.39
2	A	3217	3081	1.22
3	A	3147	3015	31.11
4	A	3134	3002	35.21
5	A	3094	2964	33.51
6	A	3077	2947	14.42
7	A	3045	2917	47.31
8	A	3040	2912	35.14
9	A	1735	1662	89.21
10	A	1486	1423	4.82
11	A	1471	1409	5.43
12	A	1454	1393	3.15
13	A	1422	1362	5.47
14	A	1387	1328	3.28
15	A	1365	1308	1.75
16	A	1335	1279	5.80
17	A	1294	1239	2.58
18	A	1276	1222	98.69
19	A	1249	1197	6.24
20	A	1199	1148	3.26
21	A	1111	1064	47.70
22	A	1094	1048	19.14
23	A	1073	1027	15.95
24	A	1034	990	3.39
25	A	965	924	12.86
26	A	943	903	0.85
27	A	923	884	21.78
28	A	881	844	2.14
29	A	866	830	5.20
30	A	758	726	13.46
31	A	736	705	20.05
32	A	506	485	6.76
33	A	490	469	1.92
34	A	446	427	11.14
35	A	277	265	0.58
36	A	184	177	2.60

Atom	x (Å)	y (Å)	z (Å)
H1	1.658	1.834	-0.203
C2	0.894	1.069	-0.084
H3	-0.694	2.398	0.100
C4	-0.404	1.350	0.067
H5	-2.296	0.544	-0.519
H6	-1.859	0.182	1.141
C7	-1.449	0.278	0.125
H8	-0.723	-1.047	-1.419
H9	-1.464	-1.896	-0.056
C10	-0.834	-1.042	-0.328
H11	1.013	-2.144	0.011
H12	0.457	-1.167	1.396
C13	0.535	-1.204	0.299
O14	1.432	-0.176	-0.115

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0875	2.4376	2.1351	4.1716	4.1120	3.4905	3.9302	4.8669	3.8076	4.0355	3.6067	3.2776	2.0248
C2	1.0875		2.0788	1.3367	3.2627	3.1418	2.4821	2.9790	3.7891	2.7392	3.2167	2.7173	2.3330	1.3567
H3	2.4376	2.0788		1.0872	2.5275	2.7108	2.2504	3.7648	4.3652	3.4688	4.8526	3.9637	3.8106	3.3450
C4	2.1351	1.3367	1.0872		2.1392	2.1532	1.4987	2.8386	3.4176	2.4625	3.7711	2.9740	2.7311	2.3943
H5	4.1716	3.2627	2.5275	2.1392		1.7545	1.0974	2.4117	2.6193	2.1652	4.2965	3.7653	3.4265	3.8184
H6	4.1120	3.1418	2.7108	2.1532	1.7545		1.0997	3.0590	2.4311	2.1698	3.8654	2.6930	2.8921	3.5411
C7	3.4905	2.4821	2.2504	1.4987	1.0974	1.0997		2.1604	2.1817	1.5247	3.4555	2.7085	2.4823	2.9261
H8	3.9302	2.9790	3.7648	2.8386	2.4117	3.0590	2.1604		1.7690	1.0967	2.5029	3.0551	2.1353	2.6646
H9	4.8669	3.7891	4.3652	3.4176	2.6193	2.4311	2.1817	1.7690		1.0959	2.4910	2.5165	2.1454	3.3689
C10	3.8076	2.7392	3.4688	2.4625	2.1652	2.1698	1.5247	1.0967	1.0959		2.1781	2.1581	1.5149	2.4351
H11	4.0355	3.2167	4.8526	3.7711	4.2965	3.8654	3.4555	2.5029	2.4910	2.1781		1.7839	1.0933	2.0157
H12	3.6067	2.7173	3.9637	2.9740	3.7653	2.6930	2.7085	3.0551	2.5165	2.1581	1.7839		1.1006	2.0537
C13	3.2776	2.3330	3.8106	2.7311	3.4265	2.8921	2.4823	2.1353	2.1454	1.5149	1.0933	1.1006		1.4256
O14	2.0248	1.3567	3.3450	2.3943	3.8184	3.5411	2.9261	2.6646	3.3689	2.4351	2.0157	2.0537	1.4256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.128	H1	C2	O14	111.393
C2	C4	H3	117.726	C2	C4	C7	122.076
C2	O14	C13	113.943	H3	C4	C7	120.134
C4	C2	O14	125.479	C4	C7	H5	110.017
C4	C7	H6	110.989	C4	C7	C10	109.071
H5	C7	H6	105.977	H5	C7	C10	110.269
H6	C7	C10	110.492	C7	C10	H8	109.928
C7	C10	H9	111.670	C7	C10	C13	109.502
H8	C10	H9	107.568	H8	C10	C13	108.635
H9	C10	C13	109.472	C10	C13	H11	112.243
C10	C13	H12	110.192	C10	C13	O14	111.777
H11	C13	H12	108.798	H11	C13	O14	105.549
H12	C13	O14	108.082

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.546
2	C	0.465
3	H	-0.587
4	C	0.798
5	H	-0.227
6	H	-0.248
7	C	0.596
8	H	-0.377
9	H	-0.213
10	C	0.607
11	H	-0.377
12	H	-0.356
13	C	1.062
14	O	-0.597

	x	y	z	Total
	-1.207	-0.594	0.264	1.371
CHELPG
AIM
ESP

	x	y	z
x	10.286	-0.179	-0.122
y	-0.179	9.968	-0.052
z	-0.122	-0.052	7.626

<r²>	140.312
(<r²>)^1/2	11.845

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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