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	hartrees
Energy at 0K	-269.995670
Energy at 298.15K	-270.008555
HF Energy	-269.995670
Nuclear repulsion energy	258.402718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3023	52.51
2	A'	3132	3017	18.31
3	A'	3116	3001	27.65
4	A'	3076	2963	7.59
5	A'	3055	2943	20.27
6	A'	3004	2893	83.78
7	A'	1551	1494	10.14
8	A'	1536	1479	6.11
9	A'	1531	1475	14.15
10	A'	1439	1387	0.02
11	A'	1406	1355	3.96
12	A'	1331	1282	0.57
13	A'	1323	1275	5.16
14	A'	1187	1144	1.58
15	A'	1069	1030	6.13
16	A'	1034	996	7.13
17	A'	885	852	10.78
18	A'	877	845	12.67
19	A'	829	798	2.87
20	A'	550	530	4.24
21	A'	436	420	2.28
22	A'	392	378	5.89
23	A'	248	239	5.13
24	A"	3134	3019	16.60
25	A"	3126	3012	40.18
26	A"	3076	2963	23.94
27	A"	2998	2888	16.14
28	A"	1538	1482	0.60
29	A"	1519	1463	5.44
30	A"	1406	1354	0.28
31	A"	1403	1352	0.14
32	A"	1392	1341	10.63
33	A"	1336	1287	3.72
34	A"	1241	1196	16.22
35	A"	1207	1163	7.50
36	A"	1109	1068	29.31
37	A"	1087	1047	44.31
38	A"	1012	975	4.82
39	A"	892	859	0.42
40	A"	831	800	0.02
41	A"	459	442	0.09
42	A"	234	226	0.78

Atom	x (Å)	y (Å)	z (Å)
O1	-0.689	-1.267	0.000
C2	0.666	1.309	0.000
H3	1.718	0.991	0.000
H4	0.643	2.406	0.000
C5	-0.024	0.740	1.258
C6	-0.024	0.740	-1.258
C7	-0.024	-0.796	-1.195
C8	-0.024	-0.796	1.195
H9	0.472	1.070	2.179
H10	0.472	1.070	-2.179
H11	-1.067	1.078	1.280
H12	-1.067	1.078	-1.280
H13	1.023	-1.145	-1.219
H14	1.023	-1.145	1.219
H15	-0.558	-1.229	-2.047
H16	-0.558	-1.229	2.047

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9107	3.3004	3.9067	2.4607	2.4607	1.4465	1.4465	3.4000	3.4000	2.6982	2.6982	2.1052	2.1052	2.0514	2.0514
C2	2.9107		1.0994	1.0968	1.5438	1.5438	2.5167	2.5167	2.2010	2.2010	2.1669	2.1669	2.7633	2.7633	3.4825	3.4825
H3	3.3004	1.0994		1.7771	2.1639	2.1639	2.7668	2.7668	2.5119	2.5119	3.0667	3.0667	2.5557	2.5557	3.7810	3.7810
H4	3.9067	1.0968	1.7771		2.1913	2.1913	3.4814	3.4814	2.5616	2.5616	2.5151	2.5151	3.7733	3.7733	4.3405	4.3405
C5	2.4607	1.5438	2.1639	2.1913		2.5168	2.8945	1.5371	1.0968	3.4889	1.0965	2.7650	3.2846	2.1570	3.8841	2.1872
C6	2.4607	1.5438	2.1639	2.1913	2.5168		1.5371	2.8945	3.4889	1.0968	2.7650	1.0965	2.1570	3.2846	2.1872	3.8841
C7	1.4465	2.5167	2.7668	3.4814	2.8945	1.5371		2.3901	3.8876	2.1671	3.2747	2.1458	1.1042	2.6545	1.0944	3.3139
C8	1.4465	2.5167	2.7668	3.4814	1.5371	2.8945	2.3901		2.1671	3.8876	2.1458	3.2747	2.6545	1.1042	3.3139	1.0944
H9	3.4000	2.2010	2.5119	2.5616	1.0968	3.4889	3.8876	2.1671		4.3587	1.7823	3.7862	4.0940	2.4767	4.9200	2.5226
H10	3.4000	2.2010	2.5119	2.5616	3.4889	1.0968	2.1671	3.8876	4.3587		3.7862	1.7823	2.4767	4.0940	2.5226	4.9200
H11	2.6982	2.1669	3.0667	2.5151	1.0965	2.7650	3.2747	2.1458	1.7823	3.7862		2.5601	3.9440	3.0519	4.0803	2.4837
H12	2.6982	2.1669	3.0667	2.5151	2.7650	1.0965	2.1458	3.2747	3.7862	1.7823	2.5601		3.0519	3.9440	2.4837	4.0803
H13	2.1052	2.7633	2.5557	3.7733	3.2846	2.1570	1.1042	2.6545	4.0940	2.4767	3.9440	3.0519		2.4380	1.7861	3.6291
H14	2.1052	2.7633	2.5557	3.7733	2.1570	3.2846	2.6545	1.1042	2.4767	4.0940	3.0519	3.9440	2.4380		3.6291	1.7861
H15	2.0514	3.4825	3.7810	4.3405	3.8841	2.1872	1.0944	3.3139	4.9200	2.5226	4.0803	2.4837	1.7861	3.6291		4.0936
H16	2.0514	3.4825	3.7810	4.3405	2.1872	3.8841	3.3139	1.0944	2.5226	4.9200	2.4837	4.0803	3.6291	1.7861	4.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.085	O1	C7	H13	110.522
O1	C7	H15	106.851	O1	C8	C5	111.085
O1	C8	H14	110.522	O1	C8	H16	106.851
C2	C5	C8	109.544	C2	C5	H9	111.810
C2	C5	H11	109.140	C2	C6	C7	109.544
C2	C6	H10	111.810	C2	C6	H12	109.140
H3	C2	H4	108.029	H3	C2	C5	108.738
H3	C2	C6	108.738	H4	C2	C5	111.035
H4	C2	C6	111.035	C5	C2	C6	109.202
C5	C8	H14	108.382	C5	C8	H16	111.324
C6	C7	H13	108.382	C6	C7	H15	111.324
C7	O1	C8	111.410	C7	C6	H10	109.591
C7	C6	H12	107.962	C8	C5	H9	109.591
C8	C5	H11	107.962	H9	C5	H11	108.710
H10	C6	H12	108.710	H13	C7	H15	108.657
H14	C8	H16	108.657

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

using model chemistry: HSEh1PBE/3-21G

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	-0.482
2	C	-0.430
3	H	0.210
4	H	0.221
5	C	-0.451
6	C	-0.451
7	C	-0.171
8	C	-0.171
9	H	0.213
10	H	0.213
11	H	0.228
12	H	0.228
13	H	0.193
14	H	0.193
15	H	0.229
16	H	0.229

	x	y	z	Total
	1.148	1.141	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	6.929	0.095	0.000
y	0.095	7.345	0.000
z	0.000	0.000	8.452

<r²>	153.364
(<r²>)^1/2	12.384

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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