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	hartrees
Energy at 0K	-269.865749
Energy at 298.15K	-269.875723
HF Energy	-268.861216
Nuclear repulsion energy	242.007759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3085	14.75
2	A	3244	3064	1.82
3	A	3182	3005	21.61
4	A	3176	3000	21.29
5	A	3141	2966	16.52
6	A	3114	2941	12.29
7	A	3089	2918	27.01
8	A	3078	2907	33.31
9	A	1717	1621	63.85
10	A	1528	1443	2.27
11	A	1512	1428	1.80
12	A	1498	1415	2.84
13	A	1445	1365	2.61
14	A	1412	1333	4.10
15	A	1383	1307	2.09
16	A	1362	1286	4.38
17	A	1319	1246	2.32
18	A	1299	1227	88.38
19	A	1270	1199	9.62
20	A	1222	1155	2.42
21	A	1123	1060	24.44
22	A	1116	1054	39.47
23	A	1088	1028	9.06
24	A	1048	990	2.44
25	A	965	912	12.25
26	A	953	900	0.66
27	A	931	879	17.13
28	A	897	847	0.93
29	A	870	821	4.51
30	A	774	731	12.01
31	A	752	711	10.46
32	A	507	479	6.17
33	A	489	461	1.74
34	A	448	423	11.77
35	A	290	274	0.63
36	A	187	177	2.89

Atom	x (Å)	y (Å)	z (Å)
H1	1.636	1.843	-0.204
C2	0.882	1.074	-0.085
H3	-0.717	2.385	0.103
C4	-0.420	1.345	0.069
H5	-2.306	0.518	-0.514
H6	-1.859	0.151	1.139
C7	-1.457	0.260	0.126
H8	-0.692	-1.042	-1.422
H9	-1.442	-1.913	-0.079
C10	-0.822	-1.051	-0.337
H11	1.034	-2.129	0.047
H12	0.450	-1.134	1.401
C13	0.547	-1.190	0.310
O14	1.440	-0.164	-0.121

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0834	2.4344	2.1337	4.1705	4.1087	3.4907	3.9029	4.8577	3.7996	4.0252	3.5841	3.2633	2.0185
C2	1.0834		2.0763	1.3392	3.2645	3.1405	2.4860	2.9577	3.7847	2.7359	3.2097	2.6967	2.3228	1.3589
H3	2.4344	2.0763		1.0823	2.5280	2.7147	2.2505	3.7519	4.3626	3.4661	4.8426	3.9286	3.7979	3.3471
C4	2.1337	1.3392	1.0823		2.1398	2.1540	1.5018	2.8282	3.4174	2.4633	3.7665	2.9459	2.7241	2.4031
H5	4.1705	3.2645	2.5280	2.1398		1.7516	1.0936	2.4221	2.6164	2.1672	4.2991	3.7410	3.4261	3.8279
H6	4.1087	3.1405	2.7147	2.1540	1.7516		1.0956	3.0573	2.4325	2.1678	3.8421	2.6553	2.8765	3.5453
C7	3.4907	2.4860	2.2505	1.5018	1.0936	1.0956		2.1631	2.1826	1.5288	3.4531	2.6851	2.4810	2.9386
H8	3.9029	2.9577	3.7519	2.8282	2.4221	3.0573	2.1631		1.7673	1.0930	2.5141	3.0474	2.1350	2.6477
H9	4.8577	3.7847	4.3626	3.4174	2.6164	2.4325	2.1826	1.7673		1.0924	2.4891	2.5257	2.1520	3.3712
C10	3.7996	2.7359	3.4661	2.4633	2.1672	2.1678	1.5288	1.0930	1.0924		2.1808	2.1559	1.5208	2.4392
H11	4.0252	3.2097	4.8426	3.7665	4.2991	3.8421	3.4531	2.5141	2.4891	2.1808		1.7792	1.0901	2.0133
H12	3.5841	2.6967	3.9286	2.9459	3.7410	2.6553	2.6851	3.0474	2.5257	2.1559	1.7792		1.0972	2.0587
C13	3.2633	2.3228	3.7979	2.7241	3.4261	2.8765	2.4810	2.1350	2.1520	1.5208	1.0901	1.0972		1.4265
O14	2.0185	1.3589	3.3471	2.4031	3.8279	3.5453	2.9386	2.6477	3.3712	2.4392	2.0133	2.0587	1.4265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.111	H1	C2	O14	110.972
C2	C4	H3	117.675	C2	C4	C7	121.995
C2	O14	C13	112.982	H3	C4	C7	120.260
C4	C2	O14	125.916	C4	C7	H5	110.075
C4	C7	H6	111.086	C4	C7	C10	108.738
H5	C7	H6	106.280	H5	C7	C10	110.360
H6	C7	C10	110.293	C7	C10	H8	110.075
C7	C10	H9	111.665	C7	C10	C13	108.887
H8	C10	H9	107.943	H8	C10	C13	108.426
H9	C10	C13	109.789	C10	C13	H11	112.244
C10	C13	H12	109.810	C10	C13	O14	111.669
H11	C13	H12	108.864	H11	C13	O14	105.481
H12	C13	O14	108.615

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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