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	hartrees
Energy at 0K	-271.454083
Energy at 298.15K
HF Energy	-271.173506
Nuclear repulsion energy	259.938314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2980	42.69
2	A'	3126	2965	64.04
3	A'	3112	2953	35.66
4	A'	3075	2917	11.27
5	A'	3059	2902	26.79
6	A'	3009	2854	98.31
7	A'	1558	1478	3.17
8	A'	1542	1463	3.87
9	A'	1532	1454	5.79
10	A'	1457	1382	10.36
11	A'	1417	1345	0.25
12	A'	1353	1283	3.18
13	A'	1314	1246	5.89
14	A'	1207	1145	3.37
15	A'	1072	1017	6.41
16	A'	1039	986	10.52
17	A'	903	856	19.26
18	A'	883	838	5.26
19	A'	841	798	2.77
20	A'	573	543	3.80
21	A'	441	418	1.56
22	A'	410	389	4.98
23	A'	254	241	3.76
24	A"	3139	2978	47.20
25	A"	3119	2959	32.20
26	A"	3074	2917	35.20
27	A"	3003	2848	19.17
28	A"	1543	1463	0.09
29	A"	1523	1445	1.62
30	A"	1426	1353	12.90
31	A"	1416	1343	0.69
32	A"	1386	1314	0.19
33	A"	1329	1261	8.16
34	A"	1253	1188	35.64
35	A"	1217	1155	0.12
36	A"	1143	1084	74.98
37	A"	1084	1029	14.05
38	A"	1006	955	3.53
39	A"	903	857	1.11
40	A"	839	796	0.74
41	A"	467	443	0.01
42	A"	245	233	0.50

Atom	x (Å)	y (Å)	z (Å)
O1	-0.661	-1.261	0.000
C2	0.626	1.324	0.000
H3	1.699	1.088	0.000
H4	0.541	2.415	0.000
C5	-0.021	0.730	1.257
C6	-0.021	0.730	-1.257
C7	-0.021	-0.797	-1.176
C8	-0.021	-0.797	1.176
H9	0.506	1.056	2.161
H10	0.506	1.056	-2.161
H11	-1.058	1.075	1.338
H12	-1.058	1.075	-1.338
H13	1.017	-1.169	-1.216
H14	1.017	-1.169	1.216
H15	-0.568	-1.239	-2.013
H16	-0.568	-1.239	2.013

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8873	3.3298	3.8676	2.4397	2.4397	1.4167	1.4167	3.3766	3.3766	2.7208	2.7208	2.0743	2.0743	2.0152	2.0152
C2	2.8873		1.0979	1.0948	1.5339	1.5339	2.5098	2.5098	2.1813	2.1813	2.1654	2.1654	2.8012	2.8012	3.4702	3.4702
H3	3.3298	1.0979		1.7606	2.1604	2.1604	2.8099	2.8099	2.4692	2.4692	3.0643	3.0643	2.6534	2.6534	3.8214	3.8214
H4	3.8676	1.0948	1.7606		2.1767	2.1767	3.4666	3.4666	2.5534	2.5534	2.4788	2.4788	3.8150	3.8150	4.3165	4.3165
C5	2.4397	1.5339	2.1604	2.1767		2.5147	2.8725	1.5289	1.0961	3.4745	1.0959	2.8159	3.2864	2.1649	3.8558	2.1780
C6	2.4397	1.5339	2.1604	2.1767	2.5147		1.5289	2.8725	3.4745	1.0961	2.8159	1.0959	2.1649	3.2864	2.1780	3.8558
C7	1.4167	2.5098	2.8099	3.4666	2.8725	1.5289		2.3516	3.8535	2.1641	3.3012	2.1461	1.1037	2.6336	1.0929	3.2652
C8	1.4167	2.5098	2.8099	3.4666	1.5289	2.8725	2.3516		2.1641	3.8535	2.1461	3.3012	2.6336	1.1037	3.2652	1.0929
H9	3.3766	2.1813	2.4692	2.5534	1.0961	3.4745	3.8535	2.1641		4.3229	1.7674	3.8328	4.0768	2.4719	4.8830	2.5377
H10	3.3766	2.1813	2.4692	2.5534	3.4745	1.0961	2.1641	3.8535	4.3229		3.8328	1.7674	2.4719	4.0768	2.5377	4.8830
H11	2.7208	2.1654	3.0643	2.4788	1.0959	2.8159	3.3012	2.1461	1.7674	3.8328		2.6757	3.9830	3.0592	4.1013	2.4594
H12	2.7208	2.1654	3.0643	2.4788	2.8159	1.0959	2.1461	3.3012	3.8328	1.7674	2.6757		3.0592	3.9830	2.4594	4.1013
H13	2.0743	2.8012	2.6534	3.8150	3.2864	2.1649	1.1037	2.6336	4.0768	2.4719	3.9830	3.0592		2.4313	1.7753	3.5972
H14	2.0743	2.8012	2.6534	3.8150	2.1649	3.2864	2.6336	1.1037	2.4719	4.0768	3.0592	3.9830	2.4313		3.5972	1.7753
H15	2.0152	3.4702	3.8214	4.3165	3.8558	2.1780	1.0929	3.2652	4.8830	2.5377	4.1013	2.4594	1.7753	3.5972		4.0259
H16	2.0152	3.4702	3.8214	4.3165	2.1780	3.8558	3.2652	1.0929	2.5377	4.8830	2.4594	4.1013	3.5972	1.7753	4.0259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.780	O1	C7	H13	110.151
O1	C7	H15	106.116	O1	C8	C5	111.780
O1	C8	H14	110.151	O1	C8	H16	106.116
C2	C5	C8	110.058	C2	C5	H9	110.975
C2	C5	H11	109.732	C2	C6	C7	110.058
C2	C6	H10	110.975	C2	C6	H12	109.732
H3	C2	H4	106.821	H3	C2	C5	109.227
H3	C2	C6	109.227	H4	C2	C5	110.691
H4	C2	C6	110.691	C5	C2	C6	110.109
C5	C8	H14	109.577	C5	C8	H16	111.260
C6	C7	H13	109.577	C6	C7	H15	111.260
C7	O1	C8	112.184	C7	C6	H10	109.966
C7	C6	H12	108.574	C8	C5	H9	109.966
C8	C5	H11	108.574	H9	C5	H11	107.467
H10	C6	H12	107.467	H13	C7	H15	107.840
H14	C8	H16	107.840

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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