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	hartrees
Energy at 0K	-49.803709
Energy at 298.15K	-49.816601
HF Energy	-48.963059
Nuclear repulsion energy	144.973851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3000	47.51
2	A'	3133	2985	65.02
3	A'	3116	2969	30.89
4	A'	3066	2921	13.19
5	A'	3053	2909	33.35
6	A'	3013	2871	104.34
7	A'	1548	1475	4.18
8	A'	1528	1456	5.85
9	A'	1518	1446	6.91
10	A'	1438	1370	9.70
11	A'	1401	1335	0.77
12	A'	1333	1270	3.41
13	A'	1297	1236	5.13
14	A'	1198	1141	2.89
15	A'	1057	1008	9.42
16	A'	1030	981	8.80
17	A'	897	855	22.19
18	A'	865	824	5.73
19	A'	833	794	4.18
20	A'	563	536	3.84
21	A'	427	407	0.98
22	A'	409	389	5.87
23	A'	255	243	4.51
24	A"	3147	2999	44.77
25	A"	3127	2979	32.02
26	A"	3065	2920	47.64
27	A"	3008	2866	23.98
28	A"	1532	1459	1.10
29	A"	1508	1437	3.11
30	A"	1410	1344	9.49
31	A"	1405	1339	1.43
32	A"	1364	1299	1.33
33	A"	1311	1249	6.01
34	A"	1237	1179	35.86
35	A"	1199	1143	0.96
36	A"	1144	1090	66.53
37	A"	1074	1023	19.21
38	A"	989	942	3.58
39	A"	900	858	0.67
40	A"	820	781	0.52
41	A"	451	429	0.00
42	A"	244	232	0.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.447	0.000
C2	0.081	-1.463	0.000
H3	-0.980	-1.754	0.000
H4	0.670	-2.389	0.000
C5	0.376	-0.628	1.259
C6	0.376	-0.628	-1.259
C7	-0.366	0.713	-1.181
C8	-0.366	0.713	1.181
H9	0.073	-1.165	2.168
H10	0.073	-1.165	-2.168
H11	1.453	-0.426	1.330
H12	1.453	-0.426	-1.330
H13	-1.458	0.543	-1.183
H14	-1.458	0.543	1.183
H15	-0.113	1.365	-2.023
H16	-0.113	1.365	2.023

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9108	3.3472	3.8934	2.4553	2.4553	1.4378	1.4378	3.3952	3.3952	2.7174	2.7174	2.0839	2.0839	2.0275	2.0275
C2	2.9108		1.1003	1.0971	1.5394	1.5394	2.5159	2.5159	2.1889	2.1889	2.1736	2.1736	2.7918	2.7918	3.4826	3.4826
H3	3.3472	1.1003		1.7679	2.1659	2.1659	2.8030	2.8030	2.4817	2.4817	3.0739	3.0739	2.6278	2.6278	3.8173	3.8173
H4	3.8934	1.0971	1.7679		2.1848	2.1848	3.4769	3.4769	2.5605	2.5605	2.4967	2.4967	3.8111	3.8111	4.3356	4.3356
C5	2.4553	1.5394	2.1659	2.1848		2.5181	2.8811	1.5340	1.0986	3.4825	1.0980	2.8112	3.2707	2.1767	3.8704	2.1894
C6	2.4553	1.5394	2.1659	2.1848	2.5181		1.5340	2.8811	3.4825	1.0986	2.8112	1.0980	2.1767	3.2707	2.1894	3.8704
C7	1.4378	2.5159	2.8030	3.4769	2.8811	1.5340		2.3620	3.8650	2.1666	3.3028	2.1510	1.1050	2.6098	1.0945	3.2792
C8	1.4378	2.5159	2.8030	3.4769	1.5340	2.8811	2.3620		2.1666	3.8650	2.1510	3.3028	2.6098	1.1050	3.2792	1.0945
H9	3.3952	2.1889	2.4817	2.5605	1.0986	3.4825	3.8650	2.1666		4.3369	1.7752	3.8322	4.0616	2.4966	4.8992	2.5412
H10	3.3952	2.1889	2.4817	2.5605	3.4825	1.0986	2.1666	3.8650	4.3369		3.8322	1.7752	2.4966	4.0616	2.5412	4.8992
H11	2.7174	2.1736	3.0739	2.4967	1.0980	2.8112	3.3028	2.1510	1.7752	3.8322		2.6596	3.9656	3.0711	4.1109	2.4779
H12	2.7174	2.1736	3.0739	2.4967	2.8112	1.0980	2.1510	3.3028	3.8322	1.7752	2.6596		3.0711	3.9656	2.4779	4.1109
H13	2.0839	2.7918	2.6278	3.8111	3.2707	2.1767	1.1050	2.6098	4.0616	2.4966	3.9656	3.0711		2.3666	1.7858	3.5725
H14	2.0839	2.7918	2.6278	3.8111	2.1767	3.2707	2.6098	1.1050	2.4966	4.0616	3.0711	3.9656	2.3666		3.5725	1.7858
H15	2.0275	3.4826	3.8173	4.3356	3.8704	2.1894	1.0945	3.2792	4.8992	2.5412	4.1109	2.4779	1.7858	3.5725		4.0454
H16	2.0275	3.4826	3.8173	4.3356	2.1894	3.8704	3.2792	1.0945	2.5412	4.8992	2.4779	4.1109	3.5725	1.7858	4.0454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.379	O1	C7	H13	109.382
O1	C7	H15	105.585	O1	C8	C5	111.379
O1	C8	H14	109.382	O1	C8	H16	105.585
C2	C5	C8	109.890	C2	C5	H9	111.043
C2	C5	H11	109.874	C2	C6	C7	109.890
C2	C6	H10	111.043	C2	C6	H12	109.874
H3	C2	H4	107.132	H3	C2	C5	109.139
H3	C2	C6	109.139	H4	C2	C5	110.812
H4	C2	C6	110.812	C5	C2	C6	109.744
C5	C8	H14	110.080	C5	C8	H16	111.716
C6	C7	H13	110.080	C6	C7	H15	111.716
C7	O1	C8	110.452	C7	C6	H10	109.662
C7	C6	H12	108.482	C8	C5	H9	109.662
C8	C5	H11	108.482	H9	C5	H11	107.830
H10	C6	H12	107.830	H13	C7	H15	108.560
H14	C8	H16	108.560

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

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

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