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	hartrees
Energy at 0K	-271.303250
Energy at 298.15K	-271.316256
HF Energy	-270.113243
Nuclear repulsion energy	262.209872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2991	23.14
2	A'	3135	2976	43.89
3	A'	3127	2969	29.79
4	A'	3087	2930	16.50
5	A'	3069	2914	17.80
6	A'	3012	2860	87.26
7	A'	1531	1453	4.33
8	A'	1513	1437	6.21
9	A'	1502	1426	7.50
10	A'	1435	1363	5.54
11	A'	1395	1324	2.73
12	A'	1349	1280	5.46
13	A'	1304	1238	4.29
14	A'	1194	1134	2.73
15	A'	1073	1019	9.26
16	A'	1046	993	8.10
17	A'	914	868	20.62
18	A'	879	834	5.17
19	A'	852	809	2.73
20	A'	563	535	3.78
21	A'	437	415	0.91
22	A'	420	399	4.47
23	A'	258	245	3.64
24	A"	3148	2989	43.03
25	A"	3131	2972	27.85
26	A"	3087	2931	23.26
27	A"	3010	2857	17.86
28	A"	1518	1441	0.92
29	A"	1493	1418	2.58
30	A"	1409	1338	4.96
31	A"	1394	1323	0.90
32	A"	1368	1299	0.12
33	A"	1324	1257	6.71
34	A"	1251	1188	40.27
35	A"	1208	1147	0.07
36	A"	1160	1101	61.90
37	A"	1088	1033	16.59
38	A"	998	948	3.00
39	A"	914	868	0.62
40	A"	830	788	0.53
41	A"	462	438	0.03
42	A"	251	238	0.38

Atom	x (Å)	y (Å)	z (Å)
O1	-0.669	-1.249	0.000
C2	0.635	1.303	0.000
H3	1.693	1.044	0.000
H4	0.569	2.387	0.000
C5	-0.022	0.725	1.242
C6	-0.022	0.725	-1.242
C7	-0.022	-0.787	-1.162
C8	-0.022	-0.787	1.162
H9	0.498	1.047	2.141
H10	0.498	1.047	-2.141
H11	-1.051	1.070	1.309
H12	-1.051	1.070	-1.309
H13	1.011	-1.152	-1.188
H14	1.011	-1.152	1.188
H15	-0.555	-1.221	-2.000
H16	-0.555	-1.221	2.000

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8659	3.2920	3.8410	2.4204	2.4204	1.4085	1.4085	3.3491	3.3491	2.6903	2.6903	2.0601	2.0601	2.0036	2.0036
C2	2.8659		1.0896	1.0857	1.5189	1.5189	2.4799	2.4799	2.1603	2.1603	2.1474	2.1474	2.7532	2.7532	3.4335	3.4335
H3	3.2920	1.0896		1.7511	2.1411	2.1411	2.7646	2.7646	2.4516	2.4516	3.0408	3.0408	2.5881	2.5881	3.7665	3.7665
H4	3.8410	1.0857	1.7511		2.1570	2.1570	3.4311	3.4311	2.5264	2.5264	2.4648	2.4648	3.7588	3.7588	4.2759	4.2759
C5	2.4204	1.5189	2.1411	2.1570		2.4836	2.8401	1.5140	1.0872	3.4373	1.0876	2.7725	3.2396	2.1430	3.8188	2.1559
C6	2.4204	1.5189	2.1411	2.1570	2.4836		1.5140	2.8401	3.4373	1.0872	2.7725	1.0876	2.1430	3.2396	2.1559	3.8188
C7	1.4085	2.4799	2.7646	3.4311	2.8401	1.5140		2.3249	3.8136	2.1424	3.2583	2.1279	1.0957	2.5935	1.0840	3.2366
C8	1.4085	2.4799	2.7646	3.4311	1.5140	2.8401	2.3249		2.1424	3.8136	2.1279	3.2583	2.5935	1.0957	3.2366	1.0840
H9	3.3491	2.1603	2.4516	2.5264	1.0872	3.4373	3.8136	2.1424		4.2814	1.7585	3.7821	4.0225	2.4504	4.8375	2.5048
H10	3.3491	2.1603	2.4516	2.5264	3.4373	1.0872	2.1424	3.8136	4.2814		3.7821	1.7585	2.4504	4.0225	2.5048	4.8375
H11	2.6903	2.1474	3.0408	2.4648	1.0876	2.7725	3.2583	2.1279	1.7585	3.7821		2.6188	3.9277	3.0335	4.0556	2.4437
H12	2.6903	2.1474	3.0408	2.4648	2.7725	1.0876	2.1279	3.2583	3.7821	1.7585	2.6188		3.0335	3.9277	2.4437	4.0556
H13	2.0601	2.7532	2.5881	3.7588	3.2396	2.1430	1.0957	2.5935	4.0225	2.4504	3.9277	3.0335		2.3767	1.7655	3.5531
H14	2.0601	2.7532	2.5881	3.7588	2.1430	3.2396	2.5935	1.0957	2.4504	4.0225	3.0335	3.9277	2.3767		3.5531	1.7655
H15	2.0036	3.4335	3.7665	4.2759	3.8188	2.1559	1.0840	3.2366	4.8375	2.5048	4.0556	2.4437	1.7655	3.5531		4.0004
H16	2.0036	3.4335	3.7665	4.2759	2.1559	3.8188	3.2366	1.0840	2.5048	4.8375	2.4437	4.0556	3.5531	1.7655	4.0004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.778	O1	C7	H13	110.079
O1	C7	H15	106.269	O1	C8	C5	111.778
O1	C8	H14	110.079	O1	C8	H16	106.269
C2	C5	C8	109.701	C2	C5	H9	110.890
C2	C5	H11	109.840	C2	C6	C7	109.701
C2	C6	H10	110.890	C2	C6	H12	109.840
H3	C2	H4	107.219	H3	C2	C5	109.229
H3	C2	C6	109.229	H4	C2	C5	110.716
H4	C2	C6	110.716	C5	C2	C6	109.678
C5	C8	H14	109.356	C5	C8	H16	111.083
C6	C7	H13	109.356	C6	C7	H15	111.083
C7	O1	C8	111.238	C7	C6	H10	109.813
C7	C6	H12	108.642	C8	C5	H9	109.813
C8	C5	H11	108.642	H9	C5	H11	107.907
H10	C6	H12	107.907	H13	C7	H15	108.182
H14	C8	H16	108.182

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10O (2H-Pyran, tetrahydro-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)