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	hartrees
Energy at 0K	-271.705403
Energy at 298.15K	-271.718269
Nuclear repulsion energy	259.887326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2997	37.37
2	A'	3095	2986	58.54
3	A'	3083	2974	36.90
4	A'	3040	2932	16.96
5	A'	3026	2918	28.91
6	A'	2966	2861	103.45
7	A'	1484	1431	3.14
8	A'	1467	1415	8.68
9	A'	1459	1407	6.63
10	A'	1397	1348	6.76
11	A'	1364	1316	1.42
12	A'	1315	1268	5.06
13	A'	1272	1227	4.88
14	A'	1166	1125	2.81
15	A'	1050	1013	10.28
16	A'	1022	986	8.25
17	A'	895	863	22.03
18	A'	854	823	4.44
19	A'	835	805	3.13
20	A'	558	539	3.79
21	A'	434	419	1.57
22	A'	393	379	3.59
23	A'	248	240	3.73
24	A"	3104	2995	44.69
25	A"	3090	2981	39.43
26	A"	3040	2932	33.59
27	A"	2959	2855	26.67
28	A"	1468	1416	2.17
29	A"	1450	1399	2.67
30	A"	1373	1325	3.06
31	A"	1365	1317	1.08
32	A"	1331	1284	0.00
33	A"	1288	1242	7.47
34	A"	1220	1177	43.39
35	A"	1179	1137	0.19
36	A"	1130	1090	62.66
37	A"	1062	1024	16.96
38	A"	972	937	2.90
39	A"	896	864	0.50
40	A"	810	782	0.65
41	A"	461	445	0.01
42	A"	235	227	0.34

Atom	x (Å)	y (Å)	z (Å)
O1	-0.661	-1.265	0.000
C2	0.624	1.323	0.000
H3	1.702	1.089	0.000
H4	0.539	2.420	0.000
C5	-0.021	0.729	1.254
C6	-0.021	0.729	-1.254
C7	-0.021	-0.793	-1.177
C8	-0.021	-0.793	1.177
H9	0.513	1.050	2.161
H10	0.513	1.050	-2.161
H11	-1.060	1.081	1.344
H12	-1.060	1.081	-1.344
H13	1.020	-1.173	-1.207
H14	1.020	-1.173	1.207
H15	-0.568	-1.239	-2.017
H16	-0.568	-1.239	2.017

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8896	3.3353	3.8752	2.4409	2.4409	1.4202	1.4202	3.3776	3.3776	2.7326	2.7326	2.0720	2.0720	2.0197	2.0197
C2	2.8896		1.1031	1.0995	1.5298	1.5298	2.5059	2.5059	2.1809	2.1809	2.1683	2.1683	2.8010	2.8010	3.4723	3.4723
H3	3.3353	1.1031		1.7666	2.1606	2.1606	2.8097	2.8097	2.4665	2.4665	3.0717	3.0717	2.6530	2.6530	3.8265	3.8265
H4	3.8752	1.0995	1.7666		2.1780	2.1780	3.4671	3.4671	2.5585	2.5585	2.4817	2.4817	3.8203	3.8203	4.3224	4.3224
C5	2.4409	1.5298	2.1606	2.1780		2.5075	2.8678	1.5244	1.1006	3.4710	1.1010	2.8201	3.2799	2.1689	3.8567	2.1811
C6	2.4409	1.5298	2.1606	2.1780	2.5075		1.5244	2.8678	3.4710	1.1006	2.8201	1.1010	2.1689	3.2799	2.1811	3.8567
C7	1.4202	2.5059	2.8097	3.4671	2.8678	1.5244		2.3531	3.8499	2.1569	3.3085	2.1495	1.1085	2.6286	1.0979	3.2710
C8	1.4202	2.5059	2.8097	3.4671	1.5244	2.8678	2.3531		2.1569	3.8499	2.1495	3.3085	2.6286	1.1085	3.2710	1.0979
H9	3.3776	2.1809	2.4665	2.5585	1.1006	3.4710	3.8499	2.1569		4.3218	1.7732	3.8422	4.0672	2.4716	4.8855	2.5359
H10	3.3776	2.1809	2.4665	2.5585	3.4710	1.1006	2.1569	3.8499	4.3218		3.8422	1.7732	2.4716	4.0672	2.5359	4.8855
H11	2.7326	2.1683	3.0717	2.4817	1.1010	2.8201	3.3085	2.1495	1.7732	3.8422		2.6883	3.9896	3.0703	4.1139	2.4653
H12	2.7326	2.1683	3.0717	2.4817	2.8201	1.1010	2.1495	3.3085	3.8422	1.7732	2.6883		3.0703	3.9896	2.4653	4.1139
H13	2.0720	2.8010	2.6530	3.8203	3.2799	2.1689	1.1085	2.6286	4.0672	2.4716	3.9896	3.0703		2.4142	1.7843	3.5950
H14	2.0720	2.8010	2.6530	3.8203	2.1689	3.2799	2.6286	1.1085	2.4716	4.0672	3.0703	3.9896	2.4142		3.5950	1.7843
H15	2.0197	3.4723	3.8265	4.3224	3.8567	2.1811	1.0979	3.2710	4.8855	2.5359	4.1139	2.4653	1.7843	3.5950		4.0347
H16	2.0197	3.4723	3.8265	4.3224	2.1811	3.8567	3.2710	1.0979	2.5359	4.8855	2.4653	4.1139	3.5950	1.7843	4.0347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.933	O1	C7	H13	109.431
O1	C7	H15	105.948	O1	C8	C5	111.933
O1	C8	H14	109.431	O1	C8	H16	105.948
C2	C5	C8	110.267	C2	C5	H9	110.966
C2	C5	H11	109.942	C2	C6	C7	110.267
C2	C6	H10	110.966	C2	C6	H12	109.942
H3	C2	H4	106.654	H3	C2	C5	109.223
H3	C2	C6	109.223	H4	C2	C5	110.791
H4	C2	C6	110.791	C5	C2	C6	110.076
C5	C8	H14	109.920	C5	C8	H16	111.522
C6	C7	H13	109.920	C6	C7	H15	111.522
C7	O1	C8	111.880	C7	C6	H10	109.447
C7	C6	H12	108.849	C8	C5	H9	109.447
C8	C5	H11	108.849	H9	C5	H11	107.299
H10	C6	H12	107.299	H13	C7	H15	107.934
H14	C8	H16	107.934

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

using model chemistry: B3PW91/aug-cc-pVDZ

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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Number	Element	Mulliken
1	O	-0.601
2	C	0.500
3	H	-0.332
4	H	-0.231
5	C	0.583
6	C	0.583
7	C	0.883
8	C	0.883
9	H	-0.220
10	H	-0.220
11	H	-0.300
12	H	-0.300
13	H	-0.241
14	H	-0.241
15	H	-0.374
16	H	-0.374

	x	y	z	Total
	0.985	1.109	0.000	1.484
CHELPG
AIM
ESP

	x	y	z
x	8.777	0.163	0.000
y	0.163	9.595	0.000
z	0.000	0.000	10.401

<r²>	152.692
(<r²>)^1/2	12.357

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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