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	hartrees
Energy at 0K	-270.524720
Energy at 298.15K	-270.534480
Nuclear repulsion energy	239.201047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3107	26.15
2	A	3095	3086	3.17
3	A	3020	3011	36.25
4	A	2996	2987	43.65
5	A	2965	2956	46.35
6	A	2952	2943	15.76
7	A	2926	2917	50.33
8	A	2916	2907	30.88
9	A	1637	1632	68.23
10	A	1469	1464	2.24
11	A	1454	1450	2.90
12	A	1446	1441	1.58
13	A	1389	1385	2.22
14	A	1354	1350	2.61
15	A	1327	1323	0.85
16	A	1316	1312	4.92
17	A	1262	1258	2.80
18	A	1229	1225	40.34
19	A	1207	1203	24.88
20	A	1175	1171	3.25
21	A	1075	1071	3.84
22	A	1046	1043	77.89
23	A	1012	1009	24.94
24	A	1007	1004	5.01
25	A	906	903	4.22
26	A	901	899	3.19
27	A	871	868	7.43
28	A	852	850	15.33
29	A	803	801	8.58
30	A	739	737	4.04
31	A	714	712	25.93
32	A	499	498	4.12
33	A	482	481	1.82
34	A	437	436	12.48
35	A	269	268	0.43
36	A	174	173	2.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.690	1.831	-0.197
C2	0.912	1.080	-0.080
H3	-0.679	2.425	0.086
C4	-0.390	1.377	0.061
H5	-2.305	0.576	-0.518
H6	-1.870	0.225	1.146
C7	-1.456	0.306	0.128
H8	-0.783	-1.079	-1.414
H9	-1.510	-1.887	-0.019
C10	-0.865	-1.051	-0.319
H11	1.001	-2.172	-0.047
H12	0.474	-1.248	1.387
C13	0.529	-1.242	0.286
O14	1.450	-0.187	-0.110

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0879	2.4587	2.1449	4.2002	4.1303	3.5123	4.0081	4.9093	3.8539	4.0647	3.6703	3.3205	2.0340
C2	1.0879		2.0894	1.3425	3.2854	3.1582	2.5006	3.0516	3.8309	2.7851	3.2534	2.7866	2.3818	1.3770
H3	2.4587	2.0894		1.0875	2.5353	2.7169	2.2577	3.8126	4.3926	3.5039	4.8954	4.0630	3.8655	3.3751
C4	2.1449	1.3425	1.0875		2.1549	2.1668	1.5131	2.8911	3.4516	2.5024	3.8126	3.0647	2.7841	2.4206
H5	4.2002	3.2854	2.5353	2.1549		1.7553	1.0996	2.4204	2.6357	2.1810	4.3240	3.8304	3.4614	3.8536
H6	4.1303	3.1582	2.7169	2.1668	1.7553		1.1022	3.0719	2.4389	2.1871	3.9251	2.7781	2.9402	3.5735
C7	3.5123	2.5006	2.2577	1.5131	1.0996	1.1022		2.1789	2.1984	1.5455	3.4936	2.7792	2.5224	2.9579
H8	4.0081	3.0516	3.8126	2.8911	2.4204	3.0719	2.1789		1.7690	1.0983	2.4988	3.0741	2.1538	2.7357
H9	4.9093	3.8309	4.3926	3.4516	2.6357	2.4389	2.1984	1.7690		1.0980	2.5269	2.5136	2.1605	3.4153
C10	3.8539	2.7851	3.5039	2.5024	2.1810	2.1871	1.5455	1.0983	1.0980		2.1939	2.1775	1.5323	2.4806
H11	4.0647	3.2534	4.8954	3.8126	4.3240	3.9251	3.4936	2.4988	2.5269	2.1939		1.7849	1.0946	2.0363
H12	3.6703	2.7866	4.0630	3.0647	3.8304	2.7781	2.7792	3.0741	2.5136	2.1775	1.7849		1.1017	2.0783
C13	3.3205	2.3818	3.8655	2.7841	3.4614	2.9402	2.5224	2.1538	2.1605	1.5323	1.0946	1.1017		1.4556
O14	2.0340	1.3770	3.3751	2.4206	3.8536	3.5735	2.9579	2.7357	3.4153	2.4806	2.0363	2.0783	1.4556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.556	H1	C2	O14	110.673
C2	C4	H3	118.218	C2	C4	C7	122.141
C2	O14	C13	114.434	H3	C4	C7	119.594
C4	C2	O14	125.769	C4	C7	H5	110.124
C4	C7	H6	110.916	C4	C7	C10	109.798
H5	C7	H6	105.731	H5	C7	C10	109.939
H6	C7	C10	110.265	C7	C10	H8	109.846
C7	C10	H9	111.406	C7	C10	C13	110.078
H8	C10	H9	107.301	H8	C10	C13	108.798
H9	C10	C13	109.338	C10	C13	H11	112.194
C10	C13	H12	110.456	C10	C13	O14	112.217
H11	C13	H12	108.719	H11	C13	O14	105.087
H12	C13	O14	107.922

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

using model chemistry: BLYP/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	0.101
2	C	-0.002
3	H	0.098
4	C	-0.185
5	H	0.079
6	H	0.079
7	C	-0.118
8	H	0.081
9	H	0.076
10	C	-0.152
11	H	0.085
12	H	0.059
13	C	0.037
14	O	-0.237

	x	y	z	Total
	-1.130	-0.627	0.243	1.315
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>	143.703
(<r²>)^1/2	11.988

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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