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	hartrees
Energy at 0K	-270.213816
Energy at 298.15K	-270.226730
HF Energy	-270.213816
Nuclear repulsion energy	258.148678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	2996	43.27
2	A'	3154	2989	23.82
3	A'	3138	2974	28.10
4	A'	3098	2936	7.74
5	A'	3071	2911	21.06
6	A'	3024	2867	86.01
7	A'	1566	1484	10.49
8	A'	1548	1468	8.21
9	A'	1545	1465	12.62
10	A'	1450	1374	0.03
11	A'	1414	1340	5.09
12	A'	1340	1270	0.60
13	A'	1330	1261	4.84
14	A'	1195	1133	1.80
15	A'	1074	1018	6.44
16	A'	1034	980	6.54
17	A'	894	847	10.09
18	A'	875	830	15.07
19	A'	825	782	2.71
20	A'	564	535	4.36
21	A'	442	419	2.25
22	A'	399	378	6.43
23	A'	252	239	5.32
24	A"	3157	2992	21.79
25	A"	3149	2984	33.68
26	A"	3098	2937	22.34
27	A"	3020	2862	15.41
28	A"	1551	1470	0.63
29	A"	1532	1452	6.24
30	A"	1413	1340	0.37
31	A"	1410	1336	0.05
32	A"	1403	1330	10.54
33	A"	1341	1271	4.53
34	A"	1251	1186	17.68
35	A"	1217	1154	6.23
36	A"	1110	1052	52.06
37	A"	1093	1036	24.35
38	A"	1021	968	5.08
39	A"	888	842	0.30
40	A"	839	795	0.06
41	A"	465	441	0.11
42	A"	235	223	0.78

Atom	x (Å)	y (Å)	z (Å)
O1	-0.681	-1.273	0.000
C2	0.648	1.316	0.000
H3	1.713	1.045	0.000
H4	0.587	2.410	0.000
C5	-0.022	0.737	1.261
C6	-0.022	0.737	-1.261
C7	-0.022	-0.796	-1.197
C8	-0.022	-0.796	1.197
H9	0.497	1.067	2.168
H10	0.497	1.067	-2.168
H11	-1.060	1.084	1.315
H12	-1.060	1.084	-1.315
H13	1.022	-1.152	-1.231
H14	1.022	-1.152	1.231
H15	-0.562	-1.229	-2.043
H16	-0.562	-1.229	2.043

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9104	3.3319	3.8949	2.4626	2.4626	1.4475	1.4475	3.4004	3.4004	2.7259	2.7259	2.1052	2.1052	2.0467	2.0467
C2	2.9104		1.0989	1.0952	1.5411	1.5411	2.5184	2.5184	2.1871	2.1871	2.1681	2.1681	2.7830	2.7830	3.4804	3.4804
H3	3.3319	1.0989		1.7696	2.1667	2.1667	2.7981	2.7981	2.4856	2.4856	3.0691	3.0691	2.6106	2.6106	3.8098	3.8098
H4	3.8949	1.0952	1.7696		2.1816	2.1816	3.4754	3.4754	2.5513	2.5513	2.4895	2.4895	3.7931	3.7931	4.3278	4.3278
C5	2.4626	1.5411	2.1667	2.1816		2.5221	2.8968	1.5338	1.0956	3.4834	1.0959	2.7990	3.2966	2.1581	3.8820	2.1831
C6	2.4626	1.5411	2.1667	2.1816	2.5221		1.5338	2.8968	3.4834	1.0956	2.7990	1.0959	2.1581	3.2966	2.1831	3.8820
C7	1.4475	2.5184	2.7981	3.4754	2.8968	1.5338		2.3944	3.8809	2.1636	3.3050	2.1508	1.1039	2.6673	1.0927	3.3130
C8	1.4475	2.5184	2.7981	3.4754	1.5338	2.8968	2.3944		2.1636	3.8809	2.1508	3.3050	2.6673	1.1039	3.3130	1.0927
H9	3.4004	2.1871	2.4856	2.5513	1.0956	3.4834	3.8809	2.1636		4.3353	1.7751	3.8148	4.0927	2.4649	4.9112	2.5313
H10	3.4004	2.1871	2.4856	2.5513	3.4834	1.0956	2.1636	3.8809	4.3353		3.8148	1.7751	2.4649	4.0927	2.5313	4.9112
H11	2.7259	2.1681	3.0691	2.4895	1.0959	2.7990	3.3050	2.1508	1.7751	3.8148		2.6300	3.9772	3.0566	4.1077	2.4755
H12	2.7259	2.1681	3.0691	2.4895	2.7990	1.0959	2.1508	3.3050	3.8148	1.7751	2.6300		3.0566	3.9772	2.4755	4.1077
H13	2.1052	2.7830	2.6106	3.7931	3.2966	2.1581	1.1039	2.6673	4.0927	2.4649	3.9772	3.0566		2.4623	1.7818	3.6379
H14	2.1052	2.7830	2.6106	3.7931	2.1581	3.2966	2.6673	1.1039	2.4649	4.0927	3.0566	3.9772	2.4623		3.6379	1.7818
H15	2.0467	3.4804	3.8098	4.3278	3.8820	2.1831	1.0927	3.3130	4.9112	2.5313	4.1077	2.4755	1.7818	3.6379		4.0855
H16	2.0467	3.4804	3.8098	4.3278	2.1831	3.8820	3.3130	1.0927	2.5313	4.9112	2.4755	4.1077	3.6379	1.7818	4.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.343	O1	C7	H13	110.475
O1	C7	H15	106.526	O1	C8	C5	111.343
O1	C8	H14	110.475	O1	C8	H16	106.526
C2	C5	C8	109.972	C2	C5	H9	110.969
C2	C5	H11	109.447	C2	C6	C7	109.972
C2	C6	H10	110.969	C2	C6	H12	109.447
H3	C2	H4	107.519	H3	C2	C5	109.173
H3	C2	C6	109.173	H4	C2	C5	110.550
H4	C2	C6	110.550	C5	C2	C6	109.825
C5	C8	H14	108.708	C5	C8	H16	111.329
C6	C7	H13	108.708	C6	C7	H15	111.329
C7	O1	C8	111.595	C7	C6	H10	109.615
C7	C6	H12	108.595	C8	C5	H9	109.615
C8	C5	H11	108.595	H9	C5	H11	108.190
H10	C6	H12	108.190	H13	C7	H15	108.416
H14	C8	H16	108.416

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

using model chemistry: wB97X-D/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	-0.496
2	C	-0.418
3	H	0.203
4	H	0.216
5	C	-0.441
6	C	-0.441
7	C	-0.155
8	C	-0.155
9	H	0.208
10	H	0.208
11	H	0.222
12	H	0.222
13	H	0.187
14	H	0.187
15	H	0.227
16	H	0.227

	x	y	z	Total
	1.176	1.174	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	6.925	0.067	0.000
y	0.067	7.264	0.000
z	0.000	0.000	8.345

<r²>	153.631
(<r²>)^1/2	12.395

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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