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	hartrees
Energy at 0K	-271.832461
Energy at 298.15K	-271.845341
Nuclear repulsion energy	259.504827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2988	41.91
2	A'	3068	2965	92.53
3	A'	3057	2954	50.40
4	A'	3023	2922	17.65
5	A'	3008	2906	27.27
6	A'	2956	2856	119.56
7	A'	1523	1472	4.11
8	A'	1507	1457	6.51
9	A'	1497	1447	8.03
10	A'	1429	1381	6.21
11	A'	1388	1341	1.20
12	A'	1337	1292	4.32
13	A'	1295	1251	5.92
14	A'	1183	1144	3.05
15	A'	1053	1018	7.84
16	A'	1018	984	10.72
17	A'	884	854	24.11
18	A'	868	839	4.72
19	A'	823	795	2.75
20	A'	568	549	3.59
21	A'	439	424	1.73
22	A'	401	388	4.80
23	A'	247	238	3.81
24	A"	3089	2985	59.96
25	A"	3061	2958	42.05
26	A"	3023	2921	38.87
27	A"	2948	2848	22.39
28	A"	1508	1458	1.30
29	A"	1487	1437	2.81
30	A"	1402	1355	6.99
31	A"	1386	1339	0.75
32	A"	1366	1320	0.22
33	A"	1313	1269	8.10
34	A"	1231	1190	33.80
35	A"	1203	1162	0.08
36	A"	1109	1072	83.88
37	A"	1064	1028	13.45
38	A"	992	958	4.27
39	A"	883	853	0.68
40	A"	823	795	1.03
41	A"	467	451	0.00
42	A"	240	232	0.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.427	0.000
C2	0.067	-1.466	0.000
H3	-0.988	-1.771	0.000
H4	0.655	-2.389	0.000
C5	0.355	-0.638	1.260
C6	0.355	-0.638	-1.260
C7	-0.352	0.716	-1.180
C8	-0.352	0.716	1.180
H9	0.036	-1.171	2.162
H10	0.036	-1.171	-2.162
H11	1.433	-0.465	1.352
H12	1.433	-0.465	-1.352
H13	-1.446	0.574	-1.214
H14	-1.446	0.574	1.214
H15	-0.074	1.364	-2.014
H16	-0.074	1.364	2.014

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8942	3.3470	3.8720	2.4447	2.4447	1.4223	1.4223	3.3807	3.3807	2.7319	2.7319	2.0715	2.0715	2.0162	2.0162
C2	2.8942		1.0981	1.0945	1.5356	1.5356	2.5161	2.5161	2.1827	2.1827	2.1676	2.1676	2.8147	2.8147	3.4764	3.4764
H3	3.3470	1.0981		1.7562	2.1625	2.1625	2.8250	2.8250	2.4667	2.4667	3.0656	3.0656	2.6793	2.6793	3.8364	3.8364
H4	3.8720	1.0945	1.7562		2.1786	2.1786	3.4712	3.4712	2.5579	2.5579	2.4770	2.4770	3.8296	3.8296	4.3210	4.3210
C5	2.4447	1.5356	2.1625	2.1786		2.5204	2.8788	1.5290	1.0958	3.4787	1.0961	2.8315	3.2908	2.1706	3.8611	2.1811
C6	2.4447	1.5356	2.1625	2.1786	2.5204		1.5290	2.8788	3.4787	1.0958	2.8315	1.0961	2.1706	3.2908	2.1811	3.8611
C7	1.4223	2.5161	2.8250	3.4712	2.8788	1.5290		2.3606	3.8583	2.1626	3.3161	2.1477	1.1031	2.6358	1.0919	3.2711
C8	1.4223	2.5161	2.8250	3.4712	1.5290	2.8788	2.3606		2.1626	3.8583	2.1477	3.3161	2.6358	1.1031	3.2711	1.0919
H9	3.3807	2.1827	2.4667	2.5579	1.0958	3.4787	3.8583	2.1626		4.3249	1.7632	3.8476	4.0791	2.4780	4.8868	2.5419
H10	3.3807	2.1827	2.4667	2.5579	3.4787	1.0958	2.1626	3.8583	4.3249		3.8476	1.7632	2.4780	4.0791	2.5419	4.8868
H11	2.7319	2.1676	3.0656	2.4770	1.0961	2.8315	3.3161	2.1477	1.7632	3.8476		2.7042	3.9940	3.0639	4.1165	2.4605
H12	2.7319	2.1676	3.0656	2.4770	2.8315	1.0961	2.1477	3.3161	3.8476	1.7632	2.7042		3.0639	3.9940	2.4605	4.1165
H13	2.0715	2.8147	2.6793	3.8296	3.2908	2.1706	1.1031	2.6358	4.0791	2.4780	3.9940	3.0639		2.4275	1.7739	3.5950
H14	2.0715	2.8147	2.6793	3.8296	2.1706	3.2908	2.6358	1.1031	2.4780	4.0791	3.0639	3.9940	2.4275		3.5950	1.7739
H15	2.0162	3.4764	3.8364	4.3210	3.8611	2.1811	1.0919	3.2711	4.8868	2.5419	4.1165	2.4605	1.7739	3.5950		4.0277
H16	2.0162	3.4764	3.8364	4.3210	2.1811	3.8611	3.2711	1.0919	2.5419	4.8868	2.4605	4.1165	3.5950	1.7739	4.0277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.804	O1	C7	H13	109.571
O1	C7	H15	105.875	O1	C8	C5	111.804
O1	C8	H14	109.571	O1	C8	H16	105.875
C2	C5	C8	110.370	C2	C5	H9	110.985
C2	C5	H11	109.777	C2	C6	C7	110.370
C2	C6	H10	110.985	C2	C6	H12	109.777
H3	C2	H4	106.444	H3	C2	C5	109.262
H3	C2	C6	109.262	H4	C2	C5	110.739
H4	C2	C6	110.739	C5	C2	C6	110.300
C5	C8	H14	110.048	C5	C8	H16	111.555
C6	C7	H13	110.048	C6	C7	H15	111.555
C7	O1	C8	112.167	C7	C6	H10	109.853
C7	C6	H12	108.673	C8	C5	H9	109.853
C8	C5	H11	108.673	H9	C5	H11	107.099
H10	C6	H12	107.099	H13	C7	H15	107.831
H14	C8	H16	107.831

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	O	-0.338	-0.406
2	C	-0.421	0.066
3	H	0.196	0.007
4	H	0.211	-0.015
5	C	-0.404	-0.064
6	C	-0.404	-0.064
7	C	-0.212	0.124
8	C	-0.212	0.124
9	H	0.202	0.003
10	H	0.202	0.003
11	H	0.204	0.043
12	H	0.204	0.043
13	H	0.178	0.018
14	H	0.178	0.018
15	H	0.208	0.050
16	H	0.208	0.050

	x	y	z	Total
	-0.368	-1.386	0.000	1.434
CHELPG
AIM
ESP	-0.395	-1.368	0.000	1.424

	x	y	z
x	8.006	-0.214	0.000
y	-0.214	8.394	0.000
z	0.000	0.000	9.427

<r²>	153.409
(<r²>)^1/2	12.386

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

using model chemistry: B3LYP/6-311G*

States and conformations

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