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	hartrees
Energy at 0K	-270.502550
Energy at 298.15K	-270.512477
Nuclear repulsion energy	241.636491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3087	30.75
2	A	3183	3064	3.52
3	A	3120	3003	40.54
4	A	3096	2980	44.78
5	A	3058	2944	49.12
6	A	3045	2931	12.02
7	A	3019	2906	54.00
8	A	3011	2898	36.46
9	A	1722	1658	78.59
10	A	1514	1457	3.79
11	A	1498	1442	4.50
12	A	1485	1429	3.60
13	A	1437	1383	2.81
14	A	1404	1352	3.34
15	A	1378	1326	1.61
16	A	1356	1305	3.90
17	A	1313	1264	3.82
18	A	1283	1235	100.37
19	A	1263	1216	6.32
20	A	1220	1174	4.18
21	A	1111	1069	25.61
22	A	1105	1064	57.28
23	A	1073	1033	9.45
24	A	1041	1002	3.06
25	A	955	919	12.66
26	A	941	906	0.67
27	A	916	881	24.40
28	A	891	858	1.40
29	A	856	824	4.48
30	A	765	736	7.79
31	A	742	714	26.46
32	A	512	492	6.87
33	A	495	477	2.01
34	A	450	433	15.71
35	A	280	270	0.57
36	A	183	176	3.19

Atom	x (Å)	y (Å)	z (Å)
H1	1.641	1.849	-0.197
C2	0.881	1.083	-0.082
H3	-0.726	2.393	0.093
C4	-0.419	1.352	0.063
H5	-2.305	0.516	-0.518
H6	-1.865	0.174	1.140
C7	-1.453	0.265	0.125
H8	-0.733	-1.077	-1.411
H9	-1.449	-1.914	-0.034
C10	-0.828	-1.058	-0.320
H11	1.046	-2.130	-0.017
H12	0.490	-1.193	1.388
C13	0.556	-1.205	0.291
O14	1.435	-0.156	-0.114

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0854	2.4460	2.1345	4.1770	4.1088	3.4907	3.9588	4.8715	3.8164	4.0272	3.6181	3.2772	2.0169
C2	1.0854		2.0804	1.3348	3.2646	3.1394	2.4815	3.0061	3.7959	2.7499	3.2177	2.7373	2.3403	1.3574
H3	2.4460	2.0804		1.0852	2.5270	2.7049	2.2482	3.7811	4.3682	3.4769	4.8586	4.0022	3.8241	3.3479
C4	2.1345	1.3348	1.0852		2.1433	2.1542	1.5018	2.8585	3.4259	2.4749	3.7786	3.0105	2.7459	2.3963
H5	4.1770	3.2646	2.5270	2.1433		1.7497	1.0964	2.4087	2.6208	2.1671	4.2986	3.7902	3.4347	3.8211
H6	4.1088	3.1394	2.7049	2.1542	1.7497		1.0989	3.0581	2.4305	2.1733	3.8880	2.7342	2.9120	3.5454
C7	3.4907	2.4815	2.2482	1.5018	1.0964	1.0989		2.1633	2.1846	1.5298	3.4645	2.7382	2.4948	2.9286
H8	3.9588	3.0061	3.7811	2.8585	2.4087	3.0581	2.1633		1.7634	1.0955	2.4940	3.0567	2.1390	2.6897
H9	4.8715	3.7959	4.3682	3.4259	2.6208	2.4305	2.1846	1.7634		1.0948	2.5046	2.5101	2.1513	3.3788
C10	3.8164	2.7499	3.4769	2.4749	2.1671	2.1733	1.5298	1.0955	1.0948		2.1803	2.1616	1.5201	2.4457
H11	4.0272	3.2177	4.8586	3.7786	4.2986	3.8880	3.4645	2.4940	2.5046	2.1803		1.7769	1.0913	2.0146
H12	3.6181	2.7373	4.0022	3.0105	3.7902	2.7342	2.7382	3.0567	2.5101	2.1616	1.7769		1.0987	2.0552
C13	3.2772	2.3403	3.8241	2.7459	3.4347	2.9120	2.4948	2.1390	2.1513	1.5201	1.0913	1.0987		1.4274
O14	2.0169	1.3574	3.3479	2.3963	3.8211	3.5454	2.9286	2.6897	3.3788	2.4457	2.0146	2.0552	1.4274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.419	H1	C2	O14	110.816
C2	C4	H3	118.193	C2	C4	C7	121.928
C2	O14	C13	114.338	H3	C4	C7	119.829
C4	C2	O14	125.764	C4	C7	H5	110.179
C4	C7	H6	110.903	C4	C7	C10	109.440
H5	C7	H6	105.690	H5	C7	C10	110.119
H6	C7	C10	110.460	C7	C10	H8	109.870
C7	C10	H9	111.608	C7	C10	C13	109.768
H8	C10	H9	107.236	H8	C10	C13	108.641
H9	C10	C13	109.643	C10	C13	H11	112.175
C10	C13	H12	110.229	C10	C13	O14	112.109
H11	C13	H12	108.464	H11	C13	O14	105.453
H12	C13	O14	108.195

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

using model chemistry: B3PW91/6-311G*

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	0.211
2	C	0.012
3	H	0.202
4	C	-0.305
5	H	0.229
6	H	0.225
7	C	-0.433
8	H	0.236
9	H	0.223
10	C	-0.498
11	H	0.221
12	H	0.216
13	C	-0.229
14	O	-0.311

	x	y	z	Total
	-1.126	-0.569	0.270	1.290
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	140.711
(<r²>)^1/2	11.862

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

using model chemistry: B3PW91/6-311G*

States and conformations

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