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	hartrees
Energy at 0K	-271.517554
Energy at 298.15K	-271.530247
HF Energy	-271.517554
Nuclear repulsion energy	259.197133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3017	2981	35.32
2	A'	3009	2972	52.70
3	A'	2999	2963	35.21
4	A'	2960	2924	19.14
5	A'	2946	2910	21.85
6	A'	2873	2838	104.40
7	A'	1448	1430	4.30
8	A'	1433	1416	6.42
9	A'	1429	1412	8.33
10	A'	1360	1344	4.25
11	A'	1327	1311	1.89
12	A'	1280	1265	4.40
13	A'	1242	1227	5.02
14	A'	1136	1122	2.66
15	A'	1019	1006	8.06
16	A'	993	981	8.64
17	A'	864	854	21.94
18	A'	834	824	4.57
19	A'	808	798	3.25
20	A'	542	536	3.38
21	A'	424	419	1.46
22	A'	385	380	3.23
23	A'	243	240	3.19
24	A"	3015	2979	43.26
25	A"	3003	2967	38.74
26	A"	2960	2924	28.89
27	A"	2867	2833	24.66
28	A"	1433	1416	1.53
29	A"	1418	1401	2.88
30	A"	1339	1323	3.30
31	A"	1323	1307	0.71
32	A"	1306	1290	0.04
33	A"	1259	1244	5.70
34	A"	1179	1165	30.08
35	A"	1150	1136	0.12
36	A"	1075	1062	59.30
37	A"	1035	1022	29.45
38	A"	950	938	2.94
39	A"	867	857	0.36
40	A"	790	781	0.73
41	A"	450	444	0.00
42	A"	230	227	0.32

Atom	x (Å)	y (Å)	z (Å)
O1	-0.669	-1.269	0.000
C2	0.627	1.326	0.000
H3	1.704	1.085	0.000
H4	0.551	2.424	0.000
C5	-0.020	0.732	1.258
C6	-0.020	0.732	-1.258
C7	-0.020	-0.795	-1.181
C8	-0.020	-0.795	1.181
H9	0.508	1.058	2.168
H10	0.508	1.058	-2.168
H11	-1.062	1.079	1.342
H12	-1.062	1.079	-1.342
H13	1.024	-1.171	-1.202
H14	1.024	-1.171	1.202
H15	-0.560	-1.244	-2.026
H16	-0.560	-1.244	2.026

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9011	3.3425	3.8892	2.4510	2.4510	1.4281	1.4281	3.3913	3.3913	2.7331	2.7331	2.0789	2.0789	2.0294	2.0294
C2	2.9011		1.1036	1.1002	1.5348	1.5348	2.5127	2.5127	2.1876	2.1876	2.1717	2.1717	2.7999	2.7999	3.4816	3.4816
H3	3.3425	1.1036		1.7672	2.1633	2.1633	2.8108	2.8108	2.4759	2.4759	3.0745	3.0745	2.6450	2.6450	3.8279	3.8279
H4	3.8892	1.1002	1.7672		2.1846	2.1846	3.4759	3.4759	2.5626	2.5626	2.4922	2.4922	3.8199	3.8199	4.3351	4.3351
C5	2.4510	1.5348	2.1633	2.1846		2.5164	2.8773	1.5289	1.1013	3.4818	1.1016	2.8229	3.2808	2.1710	3.8708	2.1875
C6	2.4510	1.5348	2.1633	2.1846	2.5164		1.5289	2.8773	3.4818	1.1013	2.8229	1.1016	2.1710	3.2808	2.1875	3.8708
C7	1.4281	2.5127	2.8108	3.4759	2.8773	1.5289		2.3611	3.8633	2.1652	3.3111	2.1506	1.1098	2.6285	1.0990	3.2828
C8	1.4281	2.5127	2.8108	3.4759	1.5289	2.8773	2.3611		2.1652	3.8633	2.1506	3.3111	2.6285	1.1098	3.2828	1.0990
H9	3.3913	2.1876	2.4759	2.5626	1.1013	3.4818	3.8633	2.1652		4.3357	1.7742	3.8453	4.0733	2.4832	4.9021	2.5416
H10	3.3913	2.1876	2.4759	2.5626	3.4818	1.1013	2.1652	3.8633	4.3357		3.8453	1.7742	2.4832	4.0733	2.5416	4.9021
H11	2.7331	2.1717	3.0745	2.4922	1.1016	2.8229	3.3111	2.1506	1.7742	3.8453		2.6844	3.9860	3.0714	4.1227	2.4734
H12	2.7331	2.1717	3.0745	2.4922	2.8229	1.1016	2.1506	3.3111	3.8453	1.7742	2.6844		3.0714	3.9860	2.4734	4.1227
H13	2.0789	2.7999	2.6450	3.8199	3.2808	2.1710	1.1098	2.6285	4.0733	2.4832	3.9860	3.0714		2.4046	1.7866	3.5968
H14	2.0789	2.7999	2.6450	3.8199	2.1710	3.2808	2.6285	1.1098	2.4832	4.0733	3.0714	3.9860	2.4046		3.5968	1.7866
H15	2.0294	3.4816	3.8279	4.3351	3.8708	2.1875	1.0990	3.2828	4.9021	2.5416	4.1227	2.4734	1.7866	3.5968		4.0526
H16	2.0294	3.4816	3.8279	4.3351	2.1875	3.8708	3.2828	1.0990	2.5416	4.9021	2.4734	4.1227	3.5968	1.7866	4.0526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.922	O1	C7	H13	109.356
O1	C7	H15	106.112	O1	C8	C5	111.922
O1	C8	H14	109.356	O1	C8	H16	106.112
C2	C5	C8	110.202	C2	C5	H9	111.104
C2	C5	H11	109.828	C2	C6	C7	110.202
C2	C6	H10	111.104	C2	C6	H12	109.828
H3	C2	H4	106.628	H3	C2	C5	109.064
H3	C2	C6	109.064	H4	C2	C5	110.930
H4	C2	C6	110.930	C5	C2	C6	110.129
C5	C8	H14	109.698	C5	C8	H16	111.647
C6	C7	H13	109.698	C6	C7	H15	111.647
C7	O1	C8	111.513	C7	C6	H10	109.744
C7	C6	H12	108.590	C8	C5	H9	109.744
C8	C5	H11	108.590	H9	C5	H11	107.296
H10	C6	H12	107.296	H13	C7	H15	107.966
H14	C8	H16	107.966

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.264
2	C	-0.103
3	H	0.054
4	H	0.063
5	C	-0.095
6	C	-0.095
7	C	-0.012
8	C	-0.012
9	H	0.053
10	H	0.053
11	H	0.055
12	H	0.055
13	H	0.045
14	H	0.045
15	H	0.079
16	H	0.079

	x	y	z	Total
	0.898	1.051	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	8.806	0.121	0.000
y	0.121	9.659	0.000
z	0.000	0.000	10.560

<r²>	153.518
(<r²>)^1/2	12.390

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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