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	hartrees
Energy at 0K	-271.875501
Energy at 298.15K	-271.888384
HF Energy	-271.875501
Nuclear repulsion energy	259.877027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	2979	28.65
2	A'	3061	2962	69.85
3	A'	3051	2952	42.60
4	A'	3018	2920	17.95
5	A'	3002	2904	22.25
6	A'	2947	2852	99.99
7	A'	1509	1460	3.19
8	A'	1494	1446	6.34
9	A'	1486	1438	5.90
10	A'	1415	1369	5.80
11	A'	1381	1336	1.41
12	A'	1324	1281	4.82
13	A'	1285	1243	5.24
14	A'	1179	1141	2.83
15	A'	1048	1014	7.71
16	A'	1017	984	10.54
17	A'	878	849	24.57
18	A'	866	838	4.33
19	A'	819	793	2.98
20	A'	567	548	3.92
21	A'	438	423	1.72
22	A'	394	381	3.92
23	A'	244	236	3.77
24	A"	3077	2977	51.64
25	A"	3055	2956	37.88
26	A"	3017	2919	29.82
27	A"	2942	2846	22.99
28	A"	1497	1448	1.00
29	A"	1478	1430	2.51
30	A"	1392	1347	4.04
31	A"	1374	1329	0.55
32	A"	1361	1317	0.01
33	A"	1302	1260	6.83
34	A"	1221	1182	32.93
35	A"	1193	1154	0.00
36	A"	1100	1064	76.60
37	A"	1061	1027	17.54
38	A"	985	953	3.43
39	A"	881	852	0.66
40	A"	820	793	1.38
41	A"	466	451	0.00
42	A"	239	231	0.32

Atom	x (Å)	y (Å)	z (Å)
O1	-0.650	-1.265	0.000
C2	0.619	1.327	0.000
H3	1.691	1.102	0.000
H4	0.527	2.414	0.000
C5	-0.022	0.729	1.259
C6	-0.022	0.729	-1.259
C7	-0.022	-0.797	-1.180
C8	-0.022	-0.797	1.180
H9	0.507	1.053	2.158
H10	0.507	1.053	-2.158
H11	-1.055	1.075	1.347
H12	-1.055	1.075	-1.347
H13	1.013	-1.169	-1.224
H14	1.013	-1.169	1.224
H15	-0.568	-1.236	-2.015
H16	-0.568	-1.236	2.015

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8856	3.3289	3.8627	2.4405	2.4405	1.4166	1.4166	3.3718	3.3718	2.7303	2.7303	2.0667	2.0667	2.0170	2.0170
C2	2.8856		1.0947	1.0913	1.5337	1.5337	2.5127	2.5127	2.1779	2.1779	2.1635	2.1635	2.8072	2.8072	3.4695	3.4695
H3	3.3289	1.0947		1.7534	2.1578	2.1578	2.8165	2.8165	2.4613	2.4613	3.0584	3.0584	2.6673	2.6673	3.8248	3.8248
H4	3.8627	1.0913	1.7534		2.1735	2.1735	3.4648	3.4648	2.5512	2.5512	2.4720	2.4720	3.8171	3.8171	4.3108	4.3108
C5	2.4405	1.5337	2.1578	2.1735		2.5175	2.8773	1.5281	1.0924	3.4724	1.0929	2.8244	3.2919	2.1622	3.8573	2.1755
C6	2.4405	1.5337	2.1578	2.1735	2.5175		1.5281	2.8773	3.4724	1.0924	2.8244	1.0929	2.1622	3.2919	2.1755	3.8573
C7	1.4166	2.5127	2.8165	3.4648	2.8773	1.5281		2.3609	3.8531	2.1581	3.3105	2.1444	1.1006	2.6438	1.0898	3.2715
C8	1.4166	2.5127	2.8165	3.4648	1.5281	2.8773	2.3609		2.1581	3.8531	2.1444	3.3105	2.6438	1.1006	3.2715	1.0898
H9	3.3718	2.1779	2.4613	2.5512	1.0924	3.4724	3.8531	2.1581		4.3156	1.7604	3.8375	4.0776	2.4627	4.8795	2.5332
H10	3.3718	2.1779	2.4613	2.5512	3.4724	1.0924	2.1581	3.8531	4.3156		3.8375	1.7604	2.4627	4.0776	2.5332	4.8795
H11	2.7303	2.1635	3.0584	2.4720	1.0929	2.8244	3.3105	2.1444	1.7604	3.8375		2.6942	3.9900	3.0539	4.1088	2.4545
H12	2.7303	2.1635	3.0584	2.4720	2.8244	1.0929	2.1444	3.3105	3.8375	1.7604	2.6942		3.0539	3.9900	2.4545	4.1088
H13	2.0667	2.8072	2.6673	3.8171	3.2919	2.1622	1.1006	2.6438	4.0776	2.4627	3.9900	3.0539		2.4475	1.7691	3.6047
H14	2.0667	2.8072	2.6673	3.8171	2.1622	3.2919	2.6438	1.1006	2.4627	4.0776	3.0539	3.9900	2.4475		3.6047	1.7691
H15	2.0170	3.4695	3.8248	4.3108	3.8573	2.1755	1.0898	3.2715	4.8795	2.5332	4.1088	2.4545	1.7691	3.6047		4.0302
H16	2.0170	3.4695	3.8248	4.3108	2.1755	3.8573	3.2715	1.0898	2.5332	4.8795	2.4545	4.1088	3.6047	1.7691	4.0302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.888	O1	C7	H13	109.738
O1	C7	H15	106.439	O1	C8	C5	111.888
O1	C8	H14	109.738	O1	C8	H16	106.439
C2	C5	C8	110.302	C2	C5	H9	110.942
C2	C5	H11	109.770	C2	C6	C7	110.302
C2	C6	H10	110.942	C2	C6	H12	109.770
H3	C2	H4	106.667	H3	C2	C5	109.225
H3	C2	C6	109.225	H4	C2	C5	110.661
H4	C2	C6	110.661	C5	C2	C6	110.313
C5	C8	H14	109.605	C5	C8	H16	111.305
C6	C7	H13	109.605	C6	C7	H15	111.305
C7	O1	C8	112.878	C7	C6	H10	109.765
C7	C6	H12	108.664	C8	C5	H9	109.765
C8	C5	H11	108.664	H9	C5	H11	107.324
H10	C6	H12	107.324	H13	C7	H15	107.739
H14	C8	H16	107.739

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.648
2	C	-0.187
3	H	0.141
4	H	0.155
5	C	-0.325
6	C	-0.325
7	C	-0.122
8	C	-0.122
9	H	0.197
10	H	0.197
11	H	0.097
12	H	0.097
13	H	0.165
14	H	0.165
15	H	0.257
16	H	0.257

	x	y	z	Total
	1.002	1.138	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	8.791	0.166	0.000
y	0.166	9.597	0.000
z	0.000	0.000	10.399

<r²>	153.102
(<r²>)^1/2	12.373

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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