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	hartrees
Energy at 0K	-271.410325
Energy at 298.15K	-271.423052
Nuclear repulsion energy	258.561322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	2983	50.50
2	A'	3026	2976	47.61
3	A'	3014	2964	37.66
4	A'	2975	2926	14.91
5	A'	2957	2909	26.07
6	A'	2883	2835	110.06
7	A'	1482	1457	3.48
8	A'	1467	1443	5.54
9	A'	1460	1435	7.48
10	A'	1391	1369	8.86
11	A'	1350	1328	0.26
12	A'	1299	1278	2.99
13	A'	1259	1238	6.03
14	A'	1149	1130	3.00
15	A'	1031	1014	7.13
16	A'	1000	984	9.17
17	A'	876	861	18.64
18	A'	845	831	5.23
19	A'	817	804	2.59
20	A'	548	539	3.03
21	A'	426	419	1.24
22	A'	397	390	4.20
23	A'	247	243	2.94
24	A"	3030	2980	40.70
25	A"	3021	2971	42.86
26	A"	2975	2926	31.27
27	A"	2876	2829	23.10
28	A"	1466	1442	0.45
29	A"	1450	1426	1.88
30	A"	1362	1339	11.24
31	A"	1349	1327	0.60
32	A"	1320	1298	0.01
33	A"	1275	1254	7.84
34	A"	1197	1177	33.03
35	A"	1166	1147	0.02
36	A"	1093	1075	69.49
37	A"	1046	1028	17.65
38	A"	963	948	3.26
39	A"	873	859	0.49
40	A"	803	789	0.43
41	A"	452	444	0.01
42	A"	239	235	0.48

Atom	x (Å)	y (Å)	z (Å)
O1	-0.674	-1.272	0.000
C2	0.632	1.329	0.000
H3	1.713	1.082	0.000
H4	0.558	2.432	0.000
C5	-0.020	0.734	1.260
C6	-0.020	0.734	-1.260
C7	-0.020	-0.797	-1.178
C8	-0.020	-0.797	1.178
H9	0.508	1.060	2.175
H10	0.508	1.060	-2.175
H11	-1.067	1.084	1.340
H12	-1.067	1.084	-1.340
H13	1.030	-1.173	-1.206
H14	1.030	-1.173	1.206
H15	-0.564	-1.248	-2.026
H16	-0.564	-1.248	2.026

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9099	3.3520	3.9027	2.4569	2.4569	1.4281	1.4281	3.4005	3.4005	2.7388	2.7388	2.0893	2.0893	2.0289	2.0289
C2	2.9099		1.1088	1.1050	1.5381	1.5381	2.5169	2.5169	2.1950	2.1950	2.1777	2.1777	2.8056	2.8056	3.4896	3.4896
H3	3.3520	1.1088		1.7759	2.1707	2.1707	2.8152	2.8152	2.4865	2.4865	3.0860	3.0860	2.6469	2.6469	3.8367	3.8367
H4	3.9027	1.1050	1.7759		2.1915	2.1915	3.4855	3.4855	2.5718	2.5718	2.5007	2.5007	3.8299	3.8299	4.3481	4.3481
C5	2.4569	1.5381	2.1707	2.1915		2.5192	2.8789	1.5337	1.1060	3.4903	1.1064	2.8246	3.2890	2.1777	3.8756	2.1939
C6	2.4569	1.5381	2.1707	2.1915	2.5192		1.5337	2.8789	3.4903	1.1060	2.8246	1.1064	2.1777	3.2890	2.1939	3.8756
C7	1.4281	2.5169	2.8152	3.4855	2.8789	1.5337		2.3562	3.8694	2.1733	3.3133	2.1590	1.1157	2.6318	1.1035	3.2809
C8	1.4281	2.5169	2.8152	3.4855	1.5337	2.8789	2.3562		2.1733	3.8694	2.1590	3.3133	2.6318	1.1157	3.2809	1.1035
H9	3.4005	2.1950	2.4865	2.5718	1.1060	3.4903	3.8694	2.1733		4.3500	1.7825	3.8522	4.0850	2.4895	4.9117	2.5497
H10	3.4005	2.1950	2.4865	2.5718	3.4903	1.1060	2.1733	3.8694	4.3500		3.8522	1.7825	2.4895	4.0850	2.5497	4.9117
H11	2.7388	2.1777	3.0860	2.5007	1.1064	2.8246	3.3133	2.1590	1.7825	3.8522		2.6810	3.9966	3.0835	4.1261	2.4825
H12	2.7388	2.1777	3.0860	2.5007	2.8246	1.1064	2.1590	3.3133	3.8522	1.7825	2.6810		3.0835	3.9966	2.4825	4.1261
H13	2.0893	2.8056	2.6469	3.8299	3.2890	2.1777	1.1157	2.6318	4.0850	2.4895	3.9966	3.0835		2.4114	1.7942	3.6040
H14	2.0893	2.8056	2.6469	3.8299	2.1777	3.2890	2.6318	1.1157	2.4895	4.0850	3.0835	3.9966	2.4114		3.6040	1.7942
H15	2.0289	3.4896	3.8367	4.3481	3.8756	2.1939	1.1035	3.2809	4.9117	2.5497	4.1261	2.4825	1.7942	3.6040		4.0516
H16	2.0289	3.4896	3.8367	4.3481	2.1939	3.8756	3.2809	1.1035	2.5497	4.9117	2.4825	4.1261	3.6040	1.7942	4.0516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	112.054	O1	C7	H13	109.828
O1	C7	H15	105.818	O1	C8	C5	112.054
O1	C8	H14	109.828	O1	C8	H16	105.818
C2	C5	C8	110.040	C2	C5	H9	111.177
C2	C5	H11	109.789	C2	C6	C7	110.040
C2	C6	H10	111.177	C2	C6	H12	109.789
H3	C2	H4	106.676	H3	C2	C5	109.105
H3	C2	C6	109.105	H4	C2	C5	110.956
H4	C2	C6	110.956	C5	C2	C6	109.957
C5	C8	H14	109.557	C5	C8	H16	111.550
C6	C7	H13	109.557	C6	C7	H15	111.550
C7	O1	C8	111.161	C7	C6	H10	109.771
C7	C6	H12	108.644	C8	C5	H9	109.771
C8	C5	H11	108.644	H9	C5	H11	107.349
H10	C6	H12	107.349	H13	C7	H15	107.896
H14	C8	H16	107.896

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.413
2	C	-0.297
3	H	0.144
4	H	0.152
5	C	-0.300
6	C	-0.300
7	C	-0.077
8	C	-0.077
9	H	0.146
10	H	0.146
11	H	0.156
12	H	0.156
13	H	0.126
14	H	0.126
15	H	0.156
16	H	0.156

	x	y	z	Total
	0.869	1.010	0.000	1.332
CHELPG
AIM
ESP

	x	y	z
x	7.605	0.096	0.000
y	0.096	8.185	0.000
z	0.000	0.000	9.197

<r²>	153.616
(<r²>)^1/2	12.394

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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