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	hartrees
Energy at 0K	-270.544374
Energy at 298.15K	-270.554274
Nuclear repulsion energy	240.607295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3090	30.65
2	A	3195	3068	3.86
3	A	3121	2997	41.39
4	A	3100	2976	43.18
5	A	3061	2940	46.22
6	A	3049	2928	12.62
7	A	3024	2904	51.94
8	A	3012	2892	36.41
9	A	1730	1661	71.29
10	A	1534	1473	1.06
11	A	1519	1459	1.53
12	A	1508	1448	1.86
13	A	1449	1392	3.82
14	A	1415	1359	6.91
15	A	1388	1333	1.82
16	A	1368	1314	4.57
17	A	1313	1261	3.92
18	A	1287	1236	84.65
19	A	1264	1214	11.11
20	A	1222	1173	3.38
21	A	1117	1072	4.63
22	A	1106	1063	81.77
23	A	1069	1027	8.00
24	A	1045	1003	2.02
25	A	949	911	8.81
26	A	943	906	2.03
27	A	910	874	19.00
28	A	897	861	2.77
29	A	850	816	4.75
30	A	769	738	6.24
31	A	745	715	16.62
32	A	511	491	4.77
33	A	496	477	2.08
34	A	446	428	14.46
35	A	282	270	0.61
36	A	183	175	3.21

Atom	x (Å)	y (Å)	z (Å)
H1	1.644	1.858	-0.192
C2	0.882	1.092	-0.081
H3	-0.734	2.399	0.093
C4	-0.422	1.359	0.062
H5	-2.312	0.513	-0.521
H6	-1.871	0.174	1.142
C7	-1.459	0.266	0.125
H8	-0.740	-1.088	-1.412
H9	-1.452	-1.920	-0.025
C10	-0.832	-1.066	-0.319
H11	1.053	-2.136	-0.025
H12	0.497	-1.208	1.389
C13	0.561	-1.212	0.290
O14	1.441	-0.154	-0.114

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0862	2.4554	2.1399	4.1908	4.1193	3.5018	3.9811	4.8878	3.8331	4.0405	3.6352	3.2907	2.0235
C2	1.0862		2.0856	1.3382	3.2754	3.1487	2.4909	3.0259	3.8114	2.7658	3.2327	2.7561	2.3554	1.3659
H3	2.4554	2.0856		1.0860	2.5338	2.7098	2.2529	3.7977	4.3800	3.4905	4.8756	4.0254	3.8412	3.3600
C4	2.1399	1.3382	1.0860		2.1512	2.1616	1.5085	2.8744	3.4389	2.4889	3.7944	3.0324	2.7621	2.4061
H5	4.1908	3.2754	2.5338	2.1512		1.7538	1.0983	2.4144	2.6283	2.1739	4.3114	3.8077	3.4482	3.8331
H6	4.1193	3.1487	2.7098	2.1616	1.7538		1.1008	3.0652	2.4336	2.1800	3.9047	2.7524	2.9258	3.5570
C7	3.5018	2.4909	2.2529	1.5085	1.0983	1.1008		2.1712	2.1914	1.5379	3.4788	2.7557	2.5085	2.9398
H8	3.9811	3.0259	3.7977	2.8744	2.4144	3.0652	2.1712		1.7678	1.0969	2.4974	3.0641	2.1464	2.7042
H9	4.8878	3.8114	4.3800	3.4389	2.6283	2.4336	2.1914	1.7678		1.0965	2.5151	2.5111	2.1580	3.3911
C10	3.8331	2.7658	3.4905	2.4889	2.1739	2.1800	1.5379	1.0969	1.0965		2.1872	2.1685	1.5275	2.4572
H11	4.0405	3.2327	4.8756	3.7944	4.3114	3.9047	3.4788	2.4974	2.5151	2.1872		1.7803	1.0932	2.0213
H12	3.6352	2.7561	4.0254	3.0324	3.8077	2.7524	2.7557	3.0641	2.5111	2.1685	1.7803		1.1002	2.0642
C13	3.2907	2.3554	3.8412	2.7621	3.4482	2.9258	2.5085	2.1464	2.1580	1.5275	1.0932	1.1002		1.4341
O14	2.0235	1.3659	3.3600	2.4061	3.8331	3.5570	2.9398	2.7042	3.3911	2.4572	2.0213	2.0642	1.4341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.601	H1	C2	O14	110.709
C2	C4	H3	118.332	C2	C4	C7	121.978
C2	O14	C13	114.518	H3	C4	C7	119.647
C4	C2	O14	125.688	C4	C7	H5	110.230
C4	C7	H6	110.908	C4	C7	C10	109.568
H5	C7	H6	105.781	H5	C7	C10	109.983
H6	C7	C10	110.317	C7	C10	H8	109.856
C7	C10	H9	111.481	C7	C10	C13	109.837
H8	C10	H9	107.408	H8	C10	C13	108.634
H9	C10	C13	109.554	C10	C13	H11	112.081
C10	C13	H12	110.165	C10	C13	O14	112.092
H11	C13	H12	108.516	H11	C13	O14	105.425
H12	C13	O14	108.359

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.137	0.107	0.114
2	C	0.117	0.094	0.087
3	H	0.124	0.125	0.139
4	C	-0.172	-0.417	-0.418
5	H	0.145	-0.065	-0.023
6	H	0.144	-0.063	-0.015
7	C	-0.289	0.392	0.259
8	H	0.154	0.052	0.073
9	H	0.138	-0.001	0.009
10	C	-0.295	-0.162	-0.164
11	H	0.149	-0.004	0.008
12	H	0.140	-0.020	0.004
13	C	-0.033	0.329	0.278
14	O	-0.459	-0.367	-0.351

	x	y	z	Total
	-1.115	-0.503	0.273	1.253
CHELPG	-1.065	-0.478	0.280	1.201
AIM
ESP	-1.093	-0.488	0.293	1.232

	x	y	z
x	8.851	-0.257	-0.233
y	-0.257	8.528	-0.110
z	-0.233	-0.110	5.687

<r²>	141.619
(<r²>)^1/2	11.900

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

using model chemistry: B3LYP/6-31G*

States and conformations

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