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	hartrees
Energy at 0K	-270.123693
Energy at 298.15K	-270.136416
HF Energy	-270.123693
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3011	81.05
2	A'	3054	3002	24.32
3	A'	3037	2985	35.63
4	A'	2999	2949	9.72
5	A'	2985	2934	23.99
6	A'	2920	2871	104.53
7	A'	1524	1498	8.02
8	A'	1509	1484	1.75
9	A'	1506	1481	11.44
10	A'	1406	1383	0.53
11	A'	1374	1351	1.50
12	A'	1298	1276	0.74
13	A'	1289	1267	4.13
14	A'	1157	1137	1.16
15	A'	1035	1017	5.05
16	A'	993	976	5.82
17	A'	864	850	8.16
18	A'	833	819	12.68
19	A'	787	774	4.03
20	A'	540	531	3.47
21	A'	428	421	2.09
22	A'	385	378	5.55
23	A'	242	238	4.57
24	A"	3056	3004	22.05
25	A"	3048	2996	49.77
26	A"	2999	2948	40.50
27	A"	2912	2863	20.54
28	A"	1510	1484	0.11
29	A"	1494	1469	2.90
30	A"	1374	1350	0.68
31	A"	1372	1349	0.65
32	A"	1356	1333	11.78
33	A"	1305	1283	3.54
34	A"	1203	1182	7.57
35	A"	1174	1154	7.10
36	A"	1055	1037	0.00
37	A"	1019	1002	75.88
38	A"	988	971	10.05
39	A"	853	838	0.63
40	A"	807	794	0.52
41	A"	448	441	0.06
42	A"	226	222	0.64

Atom	x (Å)	y (Å)	z (Å)
O1	-0.715	-1.285	0.000
C2	0.668	1.318	0.000
H3	1.730	1.020	0.000
H4	0.623	2.417	0.000
C5	-0.018	0.744	1.265
C6	-0.018	0.744	-1.265
C7	-0.018	-0.796	-1.203
C8	-0.018	-0.796	1.203
H9	0.501	1.077	2.177
H10	0.501	1.077	-2.177
H11	-1.061	1.094	1.305
H12	-1.061	1.094	-1.305
H13	1.028	-1.161	-1.216
H14	1.028	-1.161	1.216
H15	-0.565	-1.233	-2.049
H16	-0.565	-1.233	2.049

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9471	3.3602	3.9364	2.4904	2.4904	1.4734	1.4734	3.4348	3.4348	2.7347	2.7347	2.1293	2.1293	2.0549	2.0549
C2	2.9471		1.1038	1.1004	1.5487	1.5487	2.5270	2.5270	2.1970	2.1970	2.1775	2.1775	2.7842	2.7842	3.4959	3.4959
H3	3.3602	1.1038		1.7832	2.1756	2.1756	2.7932	2.7932	2.5013	2.5013	3.0825	3.0825	2.5934	2.5934	3.8130	3.8130
H4	3.9364	1.1004	1.7832		2.1928	2.1928	3.4904	3.4904	2.5597	2.5597	2.5081	2.5081	3.8005	3.8005	4.3509	4.3509
C5	2.4904	1.5487	2.1756	2.1928		2.5290	2.9087	1.5417	1.1016	3.4967	1.1006	2.7946	3.2983	2.1741	3.8969	2.1961
C6	2.4904	1.5487	2.1756	2.1928	2.5290		1.5417	2.9087	3.4967	1.1016	2.7946	1.1006	2.1741	3.2983	2.1961	3.8969
C7	1.4734	2.5270	2.7932	3.4904	2.9087	1.5417		2.4056	3.8992	2.1744	3.3083	2.1608	1.1084	2.6609	1.0977	3.3260
C8	1.4734	2.5270	2.7932	3.4904	1.5417	2.9087	2.4056		2.1744	3.8992	2.1608	3.3083	2.6609	1.1084	3.3260	1.0977
H9	3.4348	2.1970	2.5013	2.5597	1.1016	3.4967	3.8992	2.1744		4.3547	1.7895	3.8163	4.0991	2.4918	4.9327	2.5470
H10	3.4348	2.1970	2.5013	2.5597	3.4967	1.1016	2.1744	3.8992	4.3547		3.8163	1.7895	2.4918	4.0991	2.5470	4.9327
H11	2.7347	2.1775	3.0825	2.5081	1.1006	2.7946	3.3083	2.1608	1.7895	3.8163		2.6090	3.9752	3.0750	4.1113	2.4925
H12	2.7347	2.1775	3.0825	2.5081	2.7946	1.1006	2.1608	3.3083	3.8163	1.7895	2.6090		3.0750	3.9752	2.4925	4.1113
H13	2.1293	2.7842	2.5934	3.8005	3.2983	2.1741	1.1084	2.6609	4.0991	2.4918	3.9752	3.0750		2.4327	1.7989	3.6337
H14	2.1293	2.7842	2.5934	3.8005	2.1741	3.2983	2.6609	1.1084	2.4918	4.0991	3.0750	3.9752	2.4327		3.6337	1.7989
H15	2.0549	3.4959	3.8130	4.3509	3.8969	2.1961	1.0977	3.3260	4.9327	2.5470	4.1113	2.4925	1.7989	3.6337		4.0976
H16	2.0549	3.4959	3.8130	4.3509	2.1961	3.8969	3.3260	1.0977	2.5470	4.9327	2.4925	4.1113	3.6337	1.7989	4.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.529	O1	C7	H13	110.747
O1	C7	H15	106.352	O1	C8	C5	111.529
O1	C8	H14	110.747	O1	C8	H16	106.352
C2	C5	C8	109.984	C2	C5	H9	110.995
C2	C5	H11	109.437	C2	C6	C7	109.984
C2	C6	H10	110.995	C2	C6	H12	109.437
H3	C2	H4	107.448	H3	C2	C5	109.078
H3	C2	C6	109.078	H4	C2	C5	110.569
H4	C2	C6	110.569	C5	C2	C6	110.037
C5	C8	H14	108.478	C5	C8	H16	111.331
C6	C7	H13	108.478	C6	C7	H15	111.331
C7	O1	C8	111.132	C7	C6	H10	109.710
C7	C6	H12	108.518	C8	C5	H9	109.710
C8	C5	H11	108.518	H9	C5	H11	108.139
H10	C6	H12	108.139	H13	C7	H15	108.364
H14	C8	H16	108.364

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

using model chemistry: B97D3/3-21G

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	-0.453
2	C	-0.390
3	H	0.191
4	H	0.200
5	C	-0.409
6	C	-0.409
7	C	-0.152
8	C	-0.152
9	H	0.192
10	H	0.192
11	H	0.208
12	H	0.208
13	H	0.177
14	H	0.177
15	H	0.210
16	H	0.210

	x	y	z	Total
	1.090	1.097	0.000	1.546
CHELPG
AIM
ESP

	x	y	z
x	7.098	0.131	0.000
y	0.131	7.602	0.000
z	0.000	0.000	8.779

<r²>	155.432
(<r²>)^1/2	12.467

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

using model chemistry: B97D3/3-21G

States and conformations

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