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	hartrees
Energy at 0K	-270.294192
Energy at 298.15K	-270.303969
Nuclear repulsion energy	240.425140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3105	22.26
2	A	3106	3085	2.65
3	A	3030	3009	31.76
4	A	3018	2997	34.13
5	A	2980	2960	39.93
6	A	2968	2947	10.06
7	A	2933	2913	48.84
8	A	2929	2908	30.13
9	A	1655	1643	72.77
10	A	1449	1439	3.87
11	A	1433	1423	4.68
12	A	1423	1413	2.18
13	A	1380	1371	2.80
14	A	1345	1336	2.14
15	A	1318	1309	1.45
16	A	1303	1294	3.56
17	A	1257	1248	2.19
18	A	1229	1221	66.46
19	A	1210	1202	15.85
20	A	1166	1158	3.78
21	A	1066	1059	4.53
22	A	1057	1049	71.40
23	A	1037	1030	11.42
24	A	1007	1000	2.91
25	A	924	918	7.17
26	A	900	894	0.83
27	A	883	877	22.01
28	A	857	851	1.49
29	A	827	821	6.12
30	A	737	732	3.90
31	A	713	708	26.29
32	A	496	493	5.23
33	A	480	476	1.66
34	A	437	434	12.21
35	A	270	268	0.50
36	A	177	176	2.24

Atom	x (Å)	y (Å)	z (Å)
H1	1.650	1.857	-0.205
C2	0.888	1.086	-0.083
H3	-0.724	2.403	0.092
C4	-0.419	1.357	0.065
H5	-2.312	0.528	-0.520
H6	-1.873	0.176	1.145
C7	-1.457	0.271	0.126
H8	-0.739	-1.073	-1.420
H9	-1.461	-1.916	-0.038
C10	-0.835	-1.057	-0.324
H11	1.038	-2.146	-0.019
H12	0.480	-1.202	1.394
C13	0.549	-1.214	0.292
O14	1.448	-0.161	-0.111

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0908	2.4536	2.1449	4.1905	4.1300	3.5039	3.9708	4.8926	3.8319	4.0537	3.6450	3.2996	2.0300
C2	1.0908		2.0885	1.3423	3.2771	3.1553	2.4911	3.0162	3.8117	2.7608	3.2364	2.7543	2.3548	1.3676
H3	2.4536	2.0885		1.0898	2.5326	2.7186	2.2550	3.7913	4.3832	3.4874	4.8799	4.0185	3.8399	3.3666
C4	2.1449	1.3423	1.0898		2.1484	2.1624	1.5040	2.8668	3.4365	2.4812	3.7952	3.0211	2.7568	2.4128
H5	4.1905	3.2771	2.5326	2.1484		1.7578	1.1019	2.4185	2.6315	2.1751	4.3154	3.8018	3.4466	3.8446
H6	4.1300	3.1553	2.7186	2.1624	1.7578		1.1045	3.0708	2.4381	2.1809	3.9014	2.7384	2.9202	3.5665
C7	3.5039	2.4911	2.2550	1.5040	1.1019	1.1045		2.1718	2.1928	1.5345	3.4772	2.7446	2.5018	2.9470
H8	3.9708	3.0162	3.7913	2.8668	2.4185	3.0708	2.1718		1.7725	1.1008	2.5041	3.0698	2.1469	2.7076
H9	4.8926	3.8117	4.3832	3.4365	2.6315	2.4381	2.1928	1.7725		1.0999	2.5101	2.5159	2.1550	3.3986
C10	3.8319	2.7608	3.4874	2.4812	2.1751	2.1809	1.5345	1.1008	1.0999		2.1881	2.1689	1.5235	2.4627
H11	4.0537	3.2364	4.8799	3.7952	4.3154	3.9014	3.4772	2.5041	2.5101	2.1881		1.7886	1.0974	2.0292
H12	3.6450	2.7543	4.0185	3.0211	3.8018	2.7384	2.7446	3.0698	2.5159	2.1689	1.7886		1.1049	2.0704
C13	3.2996	2.3548	3.8399	2.7568	3.4466	2.9202	2.5018	2.1469	2.1550	1.5235	1.0974	1.1049		1.4418
O14	2.0300	1.3676	3.3666	2.4128	3.8446	3.5665	2.9470	2.7076	3.3986	2.4627	2.0292	2.0704	1.4418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.336	H1	C2	O14	110.826
C2	C4	H3	117.972	C2	C4	C7	122.040
C2	O14	C13	113.873	H3	C4	C7	119.919
C4	C2	O14	125.837	C4	C7	H5	110.101
C4	C7	H6	111.066	C4	C7	C10	109.488
H5	C7	H6	105.629	H5	C7	C10	110.101
H6	C7	C10	110.402	C7	C10	H8	109.909
C7	C10	H9	111.629	C7	C10	C13	109.796
H8	C10	H9	107.306	H8	C10	C13	108.725
H9	C10	C13	109.403	C10	C13	H11	112.188
C10	C13	H12	110.196	C10	C13	O14	112.274
H11	C13	H12	108.614	H11	C13	O14	105.296
H12	C13	O14	108.051

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.108
2	C	-0.010
3	H	0.103
4	C	-0.217
5	H	0.084
6	H	0.085
7	C	-0.118
8	H	0.089
9	H	0.080
10	C	-0.173
11	H	0.085
12	H	0.061
13	C	0.020
14	O	-0.199

	x	y	z	Total
	-1.071	-0.650	0.226	1.274
CHELPG
AIM
ESP

	x	y	z
x	10.160	-0.207	-0.146
y	-0.207	9.908	-0.091
z	-0.146	-0.091	7.072

<r²>	142.092
(<r²>)^1/2	11.920

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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