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	hartrees
Energy at 0K	-49.731547
Energy at 298.15K	-49.744424
HF Energy	-48.948310
Nuclear repulsion energy	144.341707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3007	115.99
2	A'	3157	2997	13.77
3	A'	3144	2985	20.85
4	A'	3088	2932	21.39
5	A'	3077	2921	29.24
6	A'	3041	2887	112.73
7	A'	1539	1462	4.70
8	A'	1524	1447	4.16
9	A'	1510	1433	9.64
10	A'	1443	1370	11.49
11	A'	1401	1330	0.47
12	A'	1337	1270	2.94
13	A'	1304	1238	4.65
14	A'	1196	1135	2.99
15	A'	1061	1008	10.88
16	A'	1036	983	8.73
17	A'	901	855	20.92
18	A'	869	825	7.85
19	A'	834	792	3.74
20	A'	561	533	3.81
21	A'	430	409	0.89
22	A'	410	389	5.64
23	A'	256	243	4.65
24	A"	3162	3002	1.34
25	A"	3152	2992	59.30
26	A"	3086	2930	59.31
27	A"	3040	2886	33.24
28	A"	1525	1448	0.64
29	A"	1502	1426	3.03
30	A"	1415	1343	4.76
31	A"	1411	1339	4.67
32	A"	1361	1292	1.98
33	A"	1315	1248	5.17
34	A"	1243	1180	33.31
35	A"	1204	1143	0.98
36	A"	1148	1090	62.90
37	A"	1079	1024	21.74
38	A"	995	944	5.56
39	A"	905	860	0.44
40	A"	822	780	0.06
41	A"	456	432	0.02
42	A"	242	230	0.63

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.448	0.000
C2	0.067	-1.479	0.000
H3	-1.004	-1.764	0.000
H4	0.660	-2.412	0.000
C5	0.372	-0.639	1.261
C6	0.372	-0.639	-1.261
C7	-0.367	0.712	-1.182
C8	-0.367	0.712	1.182
H9	0.058	-1.174	2.178
H10	0.058	-1.174	-2.178
H11	1.458	-0.445	1.330
H12	1.458	-0.445	-1.330
H13	-1.467	0.545	-1.185
H14	-1.467	0.545	1.185
H15	-0.105	1.366	-2.031
H16	-0.105	1.366	2.031

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9281	3.3657	3.9165	2.4669	2.4669	1.4399	1.4399	3.4099	3.4099	2.7352	2.7352	2.0913	2.0913	2.0350	2.0350
C2	2.9281		1.1078	1.1057	1.5460	1.5460	2.5270	2.5270	2.1996	2.1996	2.1848	2.1848	2.8022	2.8022	3.4994	3.4994
H3	3.3657	1.1078		1.7854	2.1795	2.1795	2.8166	2.8166	2.4943	2.4943	3.0935	3.0935	2.6363	2.6363	3.8376	3.8376
H4	3.9165	1.1057	1.7854		2.1951	2.1951	3.4947	3.4947	2.5767	2.5767	2.5047	2.5047	3.8303	3.8303	4.3567	4.3567
C5	2.4669	1.5460	2.1795	2.1951		2.5225	2.8879	1.5422	1.1074	3.4952	1.1056	2.8160	3.2816	2.1882	3.8836	2.1995
C6	2.4669	1.5460	2.1795	2.1951	2.5225		1.5422	2.8879	3.4952	1.1074	2.8160	1.1056	2.1882	3.2816	2.1995	3.8836
C7	1.4399	2.5270	2.8166	3.4947	2.8879	1.5422		2.3634	3.8769	2.1756	3.3136	2.1669	1.1122	2.6154	1.1030	3.2886
C8	1.4399	2.5270	2.8166	3.4947	1.5422	2.8879	2.3634		2.1756	3.8769	2.1669	3.3136	2.6154	1.1122	3.2886	1.1030
H9	3.4099	2.1996	2.4943	2.5767	1.1074	3.4952	3.8769	2.1756		4.3568	1.7923	3.8467	4.0739	2.5035	4.9188	2.5496
H10	3.4099	2.1996	2.4943	2.5767	3.4952	1.1074	2.1756	3.8769	4.3568		3.8467	1.7923	2.5035	4.0739	2.5496	4.9188
H11	2.7352	2.1848	3.0935	2.5047	1.1056	2.8160	3.3136	2.1669	1.7923	3.8467		2.6590	3.9829	3.0918	4.1250	2.4933
H12	2.7352	2.1848	3.0935	2.5047	2.8160	1.1056	2.1669	3.3136	3.8467	1.7923	2.6590		3.0918	3.9829	2.4933	4.1250
H13	2.0913	2.8022	2.6363	3.8303	3.2816	2.1882	1.1122	2.6154	4.0739	2.5035	3.9829	3.0918		2.3708	1.8008	3.5877
H14	2.0913	2.8022	2.6363	3.8303	2.1882	3.2816	2.6154	1.1122	2.5035	4.0739	3.0918	3.9829	2.3708		3.5877	1.8008
H15	2.0350	3.4994	3.8376	4.3567	3.8836	2.1995	1.1030	3.2886	4.9188	2.5496	4.1250	2.4933	1.8008	3.5877		4.0612
H16	2.0350	3.4994	3.8376	4.3567	2.1995	3.8836	3.2886	1.1030	2.5496	4.9188	2.4933	4.1250	3.5877	1.8008	4.0612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.585	O1	C7	H13	109.384
O1	C7	H15	105.544	O1	C8	C5	111.585
O1	C8	H14	109.384	O1	C8	H16	105.544
C2	C5	C8	109.832	C2	C5	H9	110.906
C2	C5	H11	109.853	C2	C6	C7	109.832
C2	C6	H10	110.906	C2	C6	H12	109.853
H3	C2	H4	107.528	H3	C2	C5	109.318
H3	C2	C6	109.318	H4	C2	C5	110.650
H4	C2	C6	110.650	C5	C2	C6	109.340
C5	C8	H14	109.998	C5	C8	H16	111.432
C6	C7	H13	109.998	C6	C7	H15	111.432
C7	O1	C8	110.306	C7	C6	H10	109.296
C7	C6	H12	108.732	C8	C5	H9	109.296
C8	C5	H11	108.732	H9	C5	H11	108.174
H10	C6	H12	108.174	H13	C7	H15	108.768
H14	C8	H16	108.768

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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

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