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	hartrees
Energy at 0K	-50.175340
Energy at 298.15K	-50.188130
Nuclear repulsion energy	143.129892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3007	52.46
2	A'	3051	2973	116.42
3	A'	3032	2955	57.53
4	A'	2989	2913	10.41
5	A'	2969	2893	44.83
6	A'	2943	2868	119.85
7	A'	1523	1484	5.54
8	A'	1509	1470	5.33
9	A'	1504	1466	8.73
10	A'	1406	1370	3.30
11	A'	1381	1345	1.28
12	A'	1303	1270	1.04
13	A'	1280	1248	5.42
14	A'	1176	1146	2.68
15	A'	1042	1016	5.79
16	A'	1016	990	7.27
17	A'	867	845	7.57
18	A'	845	824	17.07
19	A'	793	773	7.18
20	A'	556	542	4.80
21	A'	425	414	3.29
22	A'	377	367	4.99
23	A'	233	227	6.26
24	A"	3082	3003	57.71
25	A"	3041	2963	42.77
26	A"	2988	2912	65.46
27	A"	2935	2860	24.99
28	A"	1505	1467	1.32
29	A"	1495	1457	4.02
30	A"	1386	1351	7.96
31	A"	1374	1339	0.16
32	A"	1365	1330	3.73
33	A"	1293	1260	5.52
34	A"	1207	1176	22.09
35	A"	1182	1152	2.10
36	A"	1096	1068	20.97
37	A"	1051	1024	65.39
38	A"	984	959	6.25
39	A"	875	853	1.61
40	A"	818	798	1.70
41	A"	451	439	0.01
42	A"	228	222	0.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.466	0.000
C2	0.062	-1.475	0.000
H3	-1.001	-1.768	0.000
H4	0.647	-2.405	0.000
C5	0.368	-0.642	1.278
C6	0.368	-0.642	-1.278
C7	-0.354	0.725	-1.222
C8	-0.354	0.725	1.222
H9	0.056	-1.187	2.182
H10	0.056	-1.187	-2.182
H11	1.451	-0.468	1.356
H12	1.451	-0.468	-1.356
H13	-1.451	0.584	-1.255
H14	-1.451	0.584	1.255
H15	-0.058	1.377	-2.050
H16	-0.058	1.377	2.050

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9416	3.3851	3.9252	2.4925	2.4925	1.4720	1.4720	3.4353	3.4353	2.7721	2.7721	2.1111	2.1111	2.0523	2.0523
C2	2.9416		1.1030	1.0991	1.5556	1.5556	2.5504	2.5504	2.2010	2.2010	2.1869	2.1869	2.8468	2.8468	3.5144	3.5144
H3	3.3851	1.1030		1.7675	2.1850	2.1850	2.8503	2.8503	2.4932	2.4932	3.0892	3.0892	2.7035	2.7035	3.8706	3.8706
H4	3.9252	1.0991	1.7675		2.1955	2.1955	3.5061	3.5061	2.5683	2.5683	2.4980	2.4980	3.8619	3.8619	4.3598	4.3598
C5	2.4925	1.5556	2.1850	2.1955		2.5557	2.9388	1.5468	1.1006	3.5163	1.1000	2.8535	3.3506	2.1934	3.9155	2.2035
C6	2.4925	1.5556	2.1850	2.1955	2.5557		1.5468	2.9388	3.5163	1.1006	2.8535	1.1000	2.1934	3.3506	2.2035	3.9155
C7	1.4720	2.5504	2.8503	3.5061	2.9388	1.5468		2.4431	3.9251	2.1782	3.3653	2.1675	1.1062	2.7122	1.0949	3.3486
C8	1.4720	2.5504	2.8503	3.5061	1.5468	2.9388	2.4431		2.1782	3.9251	2.1675	3.3653	2.7122	1.1062	3.3486	1.0949
H9	3.4353	2.2010	2.4932	2.5683	1.1006	3.5163	3.9251	2.1782		4.3640	1.7735	3.8708	4.1497	2.5030	4.9491	2.5701
H10	3.4353	2.2010	2.4932	2.5683	3.5163	1.1006	2.1782	3.9251	4.3640		3.8708	1.7735	2.5030	4.1497	2.5701	4.9491
H11	2.7721	2.1869	3.0892	2.4980	1.1000	2.8535	3.3653	2.1675	1.7735	3.8708		2.7125	4.0429	3.0881	4.1571	2.4825
H12	2.7721	2.1869	3.0892	2.4980	2.8535	1.1000	2.1675	3.3653	3.8708	1.7735	2.7125		3.0881	4.0429	2.4825	4.1571
H13	2.1111	2.8468	2.7035	3.8619	3.3506	2.1934	1.1062	2.7122	4.1497	2.5030	4.0429	3.0881		2.5102	1.7885	3.6727
H14	2.1111	2.8468	2.7035	3.8619	2.1934	3.3506	2.7122	1.1062	2.5030	4.1497	3.0881	4.0429	2.5102		3.6727	1.7885
H15	2.0523	3.5144	3.8706	4.3598	3.9155	2.2035	1.0949	3.3486	4.9491	2.5701	4.1571	2.4825	1.7885	3.6727		4.0991
H16	2.0523	3.5144	3.8706	4.3598	2.2035	3.9155	3.3486	1.0949	2.5701	4.9491	2.4825	4.1571	3.6727	1.7885	4.0991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.287	O1	C7	H13	109.116
O1	C7	H15	105.223	O1	C8	C5	111.287
O1	C8	H14	109.116	O1	C8	H16	105.223
C2	C5	C8	110.583	C2	C5	H9	110.746
C2	C5	H11	109.686	C2	C6	C7	110.583
C2	C6	H10	110.746	C2	C6	H12	109.686
H3	C2	H4	106.767	H3	C2	C5	109.359
H3	C2	C6	109.359	H4	C2	C5	110.406
H4	C2	C6	110.406	C5	C2	C6	110.463
C5	C8	H14	110.435	C5	C8	H16	111.909
C6	C7	H13	110.435	C6	C7	H15	111.909
C7	O1	C8	112.173	C7	C6	H10	109.574
C7	C6	H12	108.780	C8	C5	H9	109.574
C8	C5	H11	108.780	H9	C5	H11	107.396
H10	C6	H12	107.396	H13	C7	H15	108.697
H14	C8	H16	108.697

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

using model chemistry: B3LYP/CEP-121G

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	-0.266
2	C	-0.251
3	H	0.123
4	H	0.144
5	C	-0.247
6	C	-0.247
7	C	-0.157
8	C	-0.157
9	H	0.131
10	H	0.131
11	H	0.136
12	H	0.136
13	H	0.109
14	H	0.109
15	H	0.154
16	H	0.154

	x	y	z	Total
	-0.518	-1.900	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	8.234	-0.135	0.000
y	-0.135	8.614	0.000
z	0.000	0.000	9.834

<r²>	131.735
(<r²>)^1/2	11.478

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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