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	hartrees
Energy at 0K	-271.883330
Energy at 298.15K	-271.896117
HF Energy	-271.883330
Nuclear repulsion energy	259.972213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2982	39.06
2	A'	3065	2968	74.30
3	A'	3053	2956	44.81
4	A'	3017	2921	14.66
5	A'	3004	2909	25.01
6	A'	2943	2850	108.85
7	A'	1510	1463	3.22
8	A'	1496	1449	4.18
9	A'	1490	1443	5.93
10	A'	1413	1368	6.83
11	A'	1377	1333	1.18
12	A'	1322	1280	4.66
13	A'	1282	1241	5.37
14	A'	1177	1139	3.06
15	A'	1045	1011	7.33
16	A'	1014	982	10.69
17	A'	880	852	21.90
18	A'	854	827	4.32
19	A'	820	794	2.64
20	A'	541	524	3.88
21	A'	423	409	1.60
22	A'	378	366	3.29
23	A'	239	232	3.33
24	A"	3077	2980	53.56
25	A"	3058	2961	38.96
26	A"	3018	2922	37.39
27	A"	2937	2844	20.82
28	A"	1497	1450	0.64
29	A"	1480	1433	1.49
30	A"	1388	1344	5.10
31	A"	1372	1329	0.77
32	A"	1354	1311	0.00
33	A"	1300	1259	6.65
34	A"	1215	1176	32.79
35	A"	1185	1147	0.01
36	A"	1099	1064	71.83
37	A"	1057	1023	21.53
38	A"	974	943	3.14
39	A"	882	854	0.63
40	A"	809	784	0.99
41	A"	451	436	0.00
42	A"	227	220	0.33

Atom	x (Å)	y (Å)	z (Å)
O1	-0.660	-1.261	0.000
C2	0.627	1.323	0.000
H3	1.697	1.086	0.000
H4	0.543	2.412	0.000
C5	-0.022	0.730	1.257
C6	-0.022	0.730	-1.257
C7	-0.022	-0.796	-1.176
C8	-0.022	-0.796	1.176
H9	0.508	1.054	2.158
H10	0.508	1.054	-2.158
H11	-1.056	1.077	1.340
H12	-1.056	1.077	-1.340
H13	1.015	-1.170	-1.213
H14	1.015	-1.170	1.213
H15	-0.568	-1.237	-2.012
H16	-0.568	-1.237	2.012

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8870	3.3267	3.8659	2.4399	2.4399	1.4169	1.4169	3.3735	3.3735	2.7243	2.7243	2.0701	2.0701	2.0140	2.0140
C2	2.8870		1.0962	1.0929	1.5334	1.5334	2.5088	2.5088	2.1780	2.1780	2.1653	2.1653	2.7989	2.7989	3.4679	3.4679
H3	3.3267	1.0962		1.7584	2.1588	2.1588	2.8070	2.8070	2.4644	2.4644	3.0621	3.0621	2.6501	2.6501	3.8173	3.8173
H4	3.8659	1.0929	1.7584		2.1746	2.1746	3.4637	3.4637	2.5504	2.5504	2.4770	2.4770	3.8112	3.8112	4.3126	4.3126
C5	2.4399	1.5334	2.1588	2.1746		2.5135	2.8720	1.5283	1.0942	3.4707	1.0944	2.8168	3.2834	2.1646	3.8536	2.1764
C6	2.4399	1.5334	2.1588	2.1746	2.5135		1.5283	2.8720	3.4707	1.0942	2.8168	1.0944	2.1646	3.2834	2.1764	3.8536
C7	1.4169	2.5088	2.8070	3.4637	2.8720	1.5283		2.3523	3.8495	2.1601	3.3033	2.1464	1.1025	2.6306	1.0912	3.2642
C8	1.4169	2.5088	2.8070	3.4637	1.5283	2.8720	2.3523		2.1601	3.8495	2.1464	3.3033	2.6306	1.1025	3.2642	1.0912
H9	3.3735	2.1780	2.4644	2.5504	1.0942	3.4707	3.8495	2.1601		4.3161	1.7649	3.8318	4.0696	2.4688	4.8775	2.5347
H10	3.3735	2.1780	2.4644	2.5504	3.4707	1.0942	2.1601	3.8495	4.3161		3.8318	1.7649	2.4688	4.0696	2.5347	4.8775
H11	2.7243	2.1653	3.0621	2.4770	1.0944	2.8168	3.3033	2.1464	1.7649	3.8318		2.6802	3.9818	3.0586	4.1023	2.4586
H12	2.7243	2.1653	3.0621	2.4770	2.8168	1.0944	2.1464	3.3033	3.8318	1.7649	2.6802		3.0586	3.9818	2.4586	4.1023
H13	2.0701	2.7989	2.6501	3.8112	3.2834	2.1646	1.1025	2.6306	4.0696	2.4688	3.9818	3.0586		2.4251	1.7744	3.5925
H14	2.0701	2.7989	2.6501	3.8112	2.1646	3.2834	2.6306	1.1025	2.4688	4.0696	3.0586	3.9818	2.4251		3.5925	1.7744
H15	2.0140	3.4679	3.8173	4.3126	3.8536	2.1764	1.0912	3.2642	4.8775	2.5347	4.1023	2.4586	1.7744	3.5925		4.0235
H16	2.0140	3.4679	3.8173	4.3126	2.1764	3.8536	3.2642	1.0912	2.5347	4.8775	2.4586	4.1023	3.5925	1.7744	4.0235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.817	O1	C7	H13	109.876
O1	C7	H15	106.105	O1	C8	C5	111.817
O1	C8	H14	109.876	O1	C8	H16	106.105
C2	C5	C8	110.049	C2	C5	H9	110.865
C2	C5	H11	109.842	C2	C6	C7	110.049
C2	C6	H10	110.865	C2	C6	H12	109.842
H3	C2	H4	106.885	H3	C2	C5	109.227
H3	C2	C6	109.227	H4	C2	C5	110.671
H4	C2	C6	110.671	C5	C2	C6	110.086
C5	C8	H14	109.670	C5	C8	H16	111.278
C6	C7	H13	109.670	C6	C7	H15	111.278
C7	O1	C8	112.213	C7	C6	H10	109.809
C7	C6	H12	108.720	C8	C5	H9	109.809
C8	C5	H11	108.720	H9	C5	H11	107.494
H10	C6	H12	107.494	H13	C7	H15	107.972
H14	C8	H16	107.972

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

using model chemistry: TPSSh/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	-0.306
2	C	-0.121
3	H	0.057
4	H	0.064
5	C	-0.106
6	C	-0.106
7	C	0.057
8	C	0.057
9	H	0.055
10	H	0.055
11	H	0.054
12	H	0.054
13	H	0.027
14	H	0.027
15	H	0.067
16	H	0.067

	x	y	z	Total
	0.939	1.030	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	8.332	0.130	0.000
y	0.130	9.162	0.000
z	0.000	0.000	10.053

<r²>	152.460
(<r²>)^1/2	12.347

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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