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	hartrees
Energy at 0K	-268.933114
Energy at 298.15K	-268.943421
Nuclear repulsion energy	243.235455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3357	3056	22.90
2	A	3326	3028	3.85
3	A	3243	2953	50.93
4	A	3210	2922	68.47
5	A	3185	2899	53.17
6	A	3166	2882	16.69
7	A	3149	2867	52.37
8	A	3144	2862	33.73
9	A	1849	1683	105.46
10	A	1638	1491	1.82
11	A	1618	1473	2.62
12	A	1602	1459	2.61
13	A	1559	1419	4.44
14	A	1526	1389	7.62
15	A	1498	1364	1.31
16	A	1474	1342	4.74
17	A	1410	1284	9.08
18	A	1385	1261	128.33
19	A	1359	1237	6.25
20	A	1315	1197	2.29
21	A	1208	1100	13.02
22	A	1200	1093	89.90
23	A	1135	1033	17.44
24	A	1122	1021	3.45
25	A	1090	992	0.52
26	A	1011	920	25.36
27	A	970	883	11.23
28	A	964	877	11.87
29	A	901	820	3.40
30	A	841	766	28.23
31	A	806	734	9.09
32	A	551	502	7.25
33	A	533	485	2.77
34	A	486	442	12.35
35	A	301	274	0.62
36	A	195	178	3.41

Atom	x (Å)	y (Å)	z (Å)
H1	1.731	1.744	-0.174
C2	0.939	1.027	-0.077
H3	-0.563	2.418	0.094
C4	-0.325	1.372	0.056
H5	-2.251	0.650	-0.517
H6	-1.832	0.295	1.131
C7	-1.429	0.351	0.124
H8	-0.811	-1.048	-1.391
H9	-1.549	-1.813	-0.002
C10	-0.888	-1.011	-0.310
H11	0.917	-2.173	-0.031
H12	0.435	-1.230	1.371
C13	0.490	-1.233	0.286
O14	1.399	-0.236	-0.119

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0721	2.4056	2.1016	4.1434	4.0610	3.4654	3.9669	4.8409	3.8033	4.0029	3.5932	3.2574	2.0080
C2	1.0721		2.0546	1.3177	3.2426	3.1104	2.4708	3.0159	3.7764	2.7471	3.2001	2.7289	2.3323	1.3446
H3	2.4056	2.0546		1.0727	2.5195	2.6813	2.2404	3.7788	4.3451	3.4674	4.8247	3.9917	3.8044	3.3073
C4	2.1016	1.3177	1.0727		2.1354	2.1415	1.5050	2.8618	3.4129	2.4760	3.7575	3.0134	2.7397	2.3646
H5	4.1434	3.2426	2.5195	2.1354		1.7373	1.0843	2.3918	2.6122	2.1580	4.2705	3.7834	3.4212	3.7774
H6	4.0610	3.1104	2.6813	2.1415	1.7373		1.0866	3.0348	2.4105	2.1619	3.8726	2.7427	2.9057	3.5051
C7	3.4654	2.4708	2.2404	1.5050	1.0843	1.0866		2.1531	2.1714	1.5283	3.4492	2.7442	2.4939	2.8987
H8	3.9669	3.0159	3.7788	2.8618	2.3918	3.0348	2.1531		1.7489	1.0845	2.4697	3.0359	2.1308	2.6765
H9	4.8409	3.7764	4.3451	3.4129	2.6122	2.4105	2.1714	1.7489		1.0838	2.4917	2.4822	2.1396	3.3455
C10	3.8033	2.7471	3.4674	2.4760	2.1580	2.1619	1.5283	1.0845	1.0838		2.1648	2.1509	1.5184	2.4230
H11	4.0029	3.2001	4.8247	3.7575	4.2705	3.8726	3.4492	2.4697	2.4917	2.1648		1.7571	1.0797	1.9981
H12	3.5932	2.7289	3.9917	3.0134	3.7834	2.7427	2.7442	3.0359	2.4822	2.1509	1.7571		1.0868	2.0347
C13	3.2574	2.3323	3.8044	2.7397	3.4212	2.9057	2.4939	2.1308	2.1396	1.5184	1.0797	1.0868		1.4087
O14	2.0080	1.3446	3.3073	2.3646	3.7774	3.5051	2.8987	2.6765	3.3455	2.4230	1.9981	2.0347	1.4087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.815	H1	C2	O14	111.888
C2	C4	H3	118.167	C2	C4	C7	122.028
C2	O14	C13	115.784	H3	C4	C7	119.789
C4	C2	O14	125.296	C4	C7	H5	110.051
C4	C7	H6	110.404	C4	C7	C10	109.427
H5	C7	H6	106.313	H5	C7	C10	110.217
H6	C7	C10	110.393	C7	C10	H8	109.815
C7	C10	H9	111.327	C7	C10	C13	109.879
H8	C10	H9	107.525	H8	C10	C13	108.750
H9	C10	C13	109.481	C10	C13	H11	111.755
C10	C13	H12	110.198	C10	C13	O14	111.687
H11	C13	H12	108.398	H11	C13	O14	106.079
H12	C13	O14	108.559

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

using model chemistry: HF/aug-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	0.850
2	C	-0.432
3	H	0.201
4	C	-0.617
5	H	0.284
6	H	0.244
7	C	-0.218
8	H	0.250
9	H	0.298
10	C	-0.525
11	H	0.355
12	H	0.282
13	C	-0.282
14	O	-0.691

	x	y	z	Total
	-1.258	-0.466	0.319	1.379
CHELPG
AIM
ESP

	x	y	z
x	9.640	-0.216	-0.109
y	-0.216	9.136	-0.029
z	-0.109	-0.029	7.213

<r²>	139.681
(<r²>)^1/2	11.819

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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