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	hartrees
Energy at 0K	-271.215637
Energy at 298.15K	-271.228564
HF Energy	-270.121833
Nuclear repulsion energy	261.189713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2996	30.76
2	A'	3138	2986	39.60
3	A'	3126	2974	24.55
4	A'	3077	2928	12.68
5	A'	3065	2916	22.98
6	A'	3014	2868	83.35
7	A'	1518	1444	4.06
8	A'	1499	1427	6.02
9	A'	1488	1415	6.96
10	A'	1426	1356	6.05
11	A'	1385	1318	2.01
12	A'	1338	1273	5.04
13	A'	1293	1231	4.64
14	A'	1185	1128	2.56
15	A'	1063	1011	9.67
16	A'	1036	986	8.22
17	A'	905	861	21.23
18	A'	871	828	4.64
19	A'	842	802	3.01
20	A'	562	534	3.82
21	A'	431	410	1.10
22	A'	413	393	4.36
23	A'	253	241	3.69
24	A"	3147	2994	34.02
25	A"	3134	2982	29.24
26	A"	3078	2928	27.85
27	A"	3011	2865	21.17
28	A"	1505	1432	0.99
29	A"	1479	1407	2.46
30	A"	1399	1331	4.57
31	A"	1384	1317	0.74
32	A"	1359	1293	0.01
33	A"	1314	1250	6.96
34	A"	1238	1178	39.43
35	A"	1198	1140	0.11
36	A"	1147	1091	61.56
37	A"	1077	1024	17.34
38	A"	987	939	2.96
39	A"	906	862	0.70
40	A"	825	785	0.55
41	A"	459	437	0.02
42	A"	245	233	0.38

Atom	x (Å)	y (Å)	z (Å)
O1	-0.680	-1.254	0.000
C2	0.638	1.310	0.000
H3	1.700	1.049	0.000
H4	0.577	2.398	0.000
C5	-0.020	0.728	1.246
C6	-0.020	0.728	-1.246
C7	-0.020	-0.789	-1.169
C8	-0.020	-0.789	1.169
H9	0.499	1.048	2.150
H10	0.499	1.048	-2.150
H11	-1.053	1.074	1.315
H12	-1.053	1.074	-1.315
H13	1.013	-1.161	-1.176
H14	1.013	-1.161	1.176
H15	-0.549	-1.232	-2.009
H16	-0.549	-1.232	2.009

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8825	3.3111	3.8619	2.4319	2.4319	1.4199	1.4199	3.3636	3.3636	2.6993	2.6993	2.0627	2.0627	2.0136	2.0136
C2	2.8825		1.0935	1.0900	1.5249	1.5249	2.4909	2.4909	2.1706	2.1706	2.1555	2.1555	2.7621	2.7621	3.4512	3.4512
H3	3.3111	1.0935		1.7559	2.1484	2.1484	2.7753	2.7753	2.4628	2.4628	3.0514	3.0514	2.5959	2.5959	3.7816	3.7816
H4	3.8619	1.0900	1.7559		2.1677	2.1677	3.4467	3.4467	2.5400	2.5400	2.4779	2.4779	3.7738	3.7738	4.2996	4.2996
C5	2.4319	1.5249	2.1484	2.1677		2.4922	2.8516	1.5189	1.0911	3.4509	1.0914	2.7832	3.2406	2.1543	3.8367	2.1692
C6	2.4319	1.5249	2.1484	2.1677	2.4922		1.5189	2.8516	3.4509	1.0911	2.7832	1.0914	2.1543	3.2406	2.1692	3.8367
C7	1.4199	2.4909	2.7753	3.4467	2.8516	1.5189		2.3370	3.8290	2.1472	3.2719	2.1350	1.0981	2.5887	1.0878	3.2519
C8	1.4199	2.4909	2.7753	3.4467	1.5189	2.8516	2.3370		2.1472	3.8290	2.1350	3.2719	2.5887	1.0981	3.2519	1.0878
H9	3.3636	2.1706	2.4628	2.5400	1.0911	3.4509	3.8290	2.1472		4.3006	1.7632	3.7975	4.0260	2.4690	4.8584	2.5144
H10	3.3636	2.1706	2.4628	2.5400	3.4509	1.0911	2.1472	3.8290	4.3006		3.7975	1.7632	2.4690	4.0260	2.5144	4.8584
H11	2.6993	2.1555	3.0514	2.4779	1.0914	2.7832	3.2719	2.1350	1.7632	3.7975		2.6303	3.9329	3.0468	4.0773	2.4606
H12	2.6993	2.1555	3.0514	2.4779	2.7832	1.0914	2.1350	3.2719	3.7975	1.7632	2.6303		3.0468	3.9329	2.4606	4.0773
H13	2.0627	2.7621	2.5959	3.7738	3.2406	2.1543	1.0981	2.5887	4.0260	2.4690	3.9329	3.0468		2.3515	1.7719	3.5481
H14	2.0627	2.7621	2.5959	3.7738	2.1543	3.2406	2.5887	1.0981	2.4690	4.0260	3.0468	3.9329	2.3515		3.5481	1.7719
H15	2.0136	3.4512	3.7816	4.2996	3.8367	2.1692	1.0878	3.2519	4.8584	2.5144	4.0773	2.4606	1.7719	3.5481		4.0186
H16	2.0136	3.4512	3.7816	4.2996	2.1692	3.8367	3.2519	1.0878	2.5144	4.8584	2.4606	4.0773	3.5481	1.7719	4.0186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.647	O1	C7	H13	109.347
O1	C7	H15	106.077	O1	C8	C5	111.647
O1	C8	H14	109.347	O1	C8	H16	106.077
C2	C5	C8	109.841	C2	C5	H9	111.061
C2	C5	H11	109.847	C2	C6	C7	109.841
C2	C6	H10	111.061	C2	C6	H12	109.847
H3	C2	H4	107.057	H3	C2	C5	109.161
H3	C2	C6	109.161	H4	C2	C5	110.895
H4	C2	C6	110.895	C5	C2	C6	109.610
C5	C8	H14	109.768	C5	C8	H16	111.572
C6	C7	H13	109.768	C6	C7	H15	111.572
C7	O1	C8	110.770	C7	C6	H10	109.615
C7	C6	H12	108.643	C8	C5	H9	109.615
C8	C5	H11	108.643	H9	C5	H11	107.777
H10	C6	H12	107.777	H13	C7	H15	108.307
H14	C8	H16	108.307

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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