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	hartrees
Energy at 0K	-270.459041
Energy at 298.15K	-270.469003
HF Energy	-270.459041
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3078	28.14
2	A	3223	3057	3.09
3	A	3156	2993	39.41
4	A	3138	2976	37.66
5	A	3101	2941	37.73
6	A	3084	2926	15.05
7	A	3053	2895	47.46
8	A	3046	2889	41.46
9	A	1768	1677	78.24
10	A	1536	1457	1.87
11	A	1525	1447	3.61
12	A	1513	1435	2.20
13	A	1466	1390	3.08
14	A	1431	1358	4.91
15	A	1401	1329	1.94
16	A	1379	1308	6.16
17	A	1328	1259	2.54
18	A	1313	1246	110.79
19	A	1277	1211	6.04
20	A	1233	1170	2.97
21	A	1136	1077	64.67
22	A	1122	1064	8.39
23	A	1088	1032	10.59
24	A	1057	1002	2.11
25	A	970	920	10.90
26	A	965	915	4.48
27	A	928	880	19.75
28	A	904	857	1.06
29	A	867	822	3.01
30	A	776	736	6.06
31	A	749	711	19.92
32	A	519	492	5.67
33	A	504	478	2.52
34	A	450	427	16.21
35	A	289	274	0.67
36	A	180	171	3.44

Atom	x (Å)	y (Å)	z (Å)
H1	1.667	1.826	-0.197
C2	0.896	1.072	-0.081
H3	-0.690	2.403	0.094
C4	-0.398	1.359	0.063
H5	-2.300	0.549	-0.517
H6	-1.856	0.193	1.143
C7	-1.451	0.285	0.125
H8	-0.739	-1.062	-1.415
H9	-1.477	-1.896	-0.041
C10	-0.843	-1.048	-0.324
H11	1.018	-2.147	0.000
H12	0.467	-1.182	1.392
C13	0.539	-1.211	0.296
O14	1.432	-0.178	-0.117

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0849	2.4443	2.1337	4.1799	4.1082	3.4937	3.9511	4.8745	3.8183	4.0308	3.6074	3.2773	2.0192
C2	1.0849		2.0780	1.3334	3.2676	3.1377	2.4845	3.0006	3.7998	2.7528	3.2224	2.7265	2.3414	1.3605
H3	2.4443	2.0780		1.0850	2.5303	2.7100	2.2515	3.7795	4.3724	3.4799	4.8609	3.9842	3.8227	3.3482
C4	2.1337	1.3334	1.0850		2.1465	2.1565	1.5054	2.8560	3.4299	2.4778	3.7812	2.9946	2.7451	2.3967
H5	4.1799	3.2676	2.5303	2.1465		1.7550	1.0968	2.4162	2.6236	2.1706	4.3061	3.7810	3.4378	3.8233
H6	4.1082	3.1377	2.7100	2.1565	1.7550		1.0991	3.0602	2.4307	2.1722	3.8783	2.7107	2.9027	3.5413
C7	3.4937	2.4845	2.2515	1.5054	1.0968	1.0991		2.1660	2.1868	1.5322	3.4675	2.7264	2.4953	2.9305
H8	3.9511	3.0006	3.7795	2.8560	2.4162	3.0602	2.1660		1.7687	1.0959	2.5026	3.0569	2.1400	2.6789
H9	4.8745	3.7998	4.3724	3.4299	2.6236	2.4307	2.1868	1.7687		1.0955	2.5070	2.5176	2.1549	3.3792
C10	3.8183	2.7528	3.4799	2.4778	2.1706	2.1722	1.5322	1.0959	1.0955		2.1849	2.1627	1.5231	2.4448
H11	4.0308	3.2224	4.8609	3.7812	4.3061	3.8783	3.4675	2.5026	2.5070	2.1849		1.7814	1.0921	2.0159
H12	3.6074	2.7265	3.9842	2.9946	3.7810	2.7107	2.7264	3.0569	2.5176	2.1627	1.7814		1.0991	2.0542
C13	3.2773	2.3414	3.8227	2.7451	3.4378	2.9027	2.4953	2.1400	2.1549	1.5231	1.0921	1.0991		1.4272
O14	2.0192	1.3605	3.3482	2.3967	3.8233	3.5413	2.9305	2.6789	3.3792	2.4448	2.0159	2.0542	1.4272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.521	H1	C2	O14	110.818
C2	C4	H3	118.096	C2	C4	C7	122.013
C2	O14	C13	114.239	H3	C4	C7	119.843
C4	C2	O14	125.658	C4	C7	H5	110.163
C4	C7	H6	110.820	C4	C7	C10	109.310
H5	C7	H6	106.112	H5	C7	C10	110.204
H6	C7	C10	110.198	C7	C10	H8	109.898
C7	C10	H9	111.569	C7	C10	C13	109.511
H8	C10	H9	107.627	H8	C10	C13	108.491
H9	C10	C13	109.678	C10	C13	H11	112.280
C10	C13	H12	110.078	C10	C13	O14	111.883
H11	C13	H12	108.772	H11	C13	O14	105.529
H12	C13	O14	108.101

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

using model chemistry: wB97X-D/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	0.170
2	C	0.102
3	H	0.158
4	C	-0.221
5	H	0.170
6	H	0.166
7	C	-0.333
8	H	0.177
9	H	0.164
10	C	-0.347
11	H	0.175
12	H	0.159
13	C	-0.069
14	O	-0.471

	x	y	z	Total
	-1.137	-0.470	0.284	1.263
CHELPG
AIM
ESP

	x	y	z
x	8.753	-0.285	-0.233
y	-0.285	8.383	-0.094
z	-0.233	-0.094	5.699

<r²>	140.423
(<r²>)^1/2	11.850

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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