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	hartrees
Energy at 0K	-50.235185
Energy at 298.15K	-50.247919
Nuclear repulsion energy	144.081859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2993	115.74
2	A'	3090	2984	66.79
3	A'	3071	2965	50.39
4	A'	3037	2932	14.85
5	A'	3024	2920	34.58
6	A'	2976	2874	133.50
7	A'	1511	1459	3.54
8	A'	1496	1445	5.30
9	A'	1478	1428	8.84
10	A'	1420	1372	11.63
11	A'	1371	1324	0.51
12	A'	1316	1271	2.61
13	A'	1273	1229	4.89
14	A'	1161	1122	2.58
15	A'	1039	1003	11.93
16	A'	1009	974	9.66
17	A'	879	849	22.48
18	A'	842	813	6.69
19	A'	813	786	2.01
20	A'	549	530	3.67
21	A'	427	412	1.31
22	A'	393	380	4.69
23	A'	242	234	4.18
24	A"	3093	2987	37.56
25	A"	3080	2975	64.15
26	A"	3035	2931	68.49
27	A"	2971	2869	30.88
28	A"	1496	1445	0.25
29	A"	1471	1421	2.58
30	A"	1392	1344	9.69
31	A"	1376	1329	0.38
32	A"	1341	1295	0.07
33	A"	1288	1244	8.52
34	A"	1217	1176	39.19
35	A"	1180	1140	0.72
36	A"	1111	1073	76.78
37	A"	1050	1014	13.21
38	A"	967	934	5.85
39	A"	877	847	0.32
40	A"	801	774	0.06
41	A"	451	436	0.01
42	A"	234	225	0.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.453	0.000
C2	0.065	-1.476	0.000
H3	-1.004	-1.765	0.000
H4	0.653	-2.411	0.000
C5	0.371	-0.637	1.267
C6	0.371	-0.637	-1.267
C7	-0.354	0.727	-1.187
C8	-0.354	0.727	1.187
H9	0.050	-1.170	2.181
H10	0.050	-1.170	-2.181
H11	1.459	-0.459	1.345
H12	1.459	-0.459	-1.345
H13	-1.455	0.571	-1.215
H14	-1.455	0.571	1.215
H15	-0.078	1.378	-2.033
H16	-0.078	1.378	2.033

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9294	3.3703	3.9181	2.4716	2.4716	1.4358	1.4358	3.4116	3.4116	2.7559	2.7559	2.0907	2.0907	2.0362	2.0362
C2	2.9294		1.1070	1.1043	1.5503	1.5503	2.5376	2.5376	2.2026	2.2026	2.1881	2.1881	2.8247	2.8247	3.5067	3.5067
H3	3.3703	1.1070		1.7783	2.1837	2.1837	2.8359	2.8359	2.4946	2.4946	3.0952	3.0952	2.6716	2.6716	3.8556	3.8556
H4	3.9181	1.1043	1.7783		2.1980	2.1980	3.5028	3.5028	2.5806	2.5806	2.5036	2.5036	3.8488	3.8488	4.3610	4.3610
C5	2.4716	1.5503	2.1837	2.1980		2.5340	2.9001	1.5468	1.1060	3.5039	1.1049	2.8354	3.3102	2.1905	3.8924	2.2014
C6	2.4716	1.5503	2.1837	2.1980	2.5340		1.5468	2.9001	3.5039	1.1060	2.8354	1.1049	2.1905	3.3102	2.2014	3.8924
C7	1.4358	2.5376	2.8359	3.5028	2.9001	1.5468		2.3749	3.8874	2.1797	3.3332	2.1725	1.1127	2.6477	1.1021	3.2974
C8	1.4358	2.5376	2.8359	3.5028	1.5468	2.9001	2.3749		2.1797	3.8874	2.1725	3.3332	2.6477	1.1127	3.2974	1.1021
H9	3.4116	2.2026	2.4946	2.5806	1.1060	3.5039	3.8874	2.1797		4.3624	1.7855	3.8635	4.1032	2.4966	4.9264	2.5551
H10	3.4116	2.2026	2.4946	2.5806	3.5039	1.1060	2.1797	3.8874	4.3624		3.8635	1.7855	2.4966	4.1032	2.5551	4.9264
H11	2.7559	2.1881	3.0952	2.5036	1.1049	2.8354	3.3332	2.1725	1.7855	3.8635		2.6908	4.0140	3.0939	4.1414	2.4917
H12	2.7559	2.1881	3.0952	2.5036	2.8354	1.1049	2.1725	3.3332	3.8635	1.7855	2.6908		3.0939	4.0140	2.4917	4.1414
H13	2.0907	2.8247	2.6716	3.8488	3.3102	2.1905	1.1127	2.6477	4.1032	2.4966	4.0140	3.0939		2.4306	1.7935	3.6195
H14	2.0907	2.8247	2.6716	3.8488	2.1905	3.3102	2.6477	1.1127	2.4966	4.1032	3.0939	4.0140	2.4306		3.6195	1.7935
H15	2.0362	3.5067	3.8556	4.3610	3.8924	2.2014	1.1021	3.2974	4.9264	2.5551	4.1414	2.4917	1.7935	3.6195		4.0667
H16	2.0362	3.5067	3.8556	4.3610	2.2014	3.8924	3.2974	1.1021	2.5551	4.9264	2.4917	4.1414	3.6195	1.7935	4.0667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.872	O1	C7	H13	109.596
O1	C7	H15	105.958	O1	C8	C5	111.872
O1	C8	H14	109.596	O1	C8	H16	105.958
C2	C5	C8	110.038	C2	C5	H9	110.922
C2	C5	H11	109.851	C2	C6	C7	110.038
C2	C6	H10	110.922	C2	C6	H12	109.851
H3	C2	H4	107.066	H3	C2	C5	109.391
H3	C2	C6	109.391	H4	C2	C5	110.664
H4	C2	C6	110.664	C5	C2	C6	109.616
C5	C8	H14	109.828	C5	C8	H16	111.304
C6	C7	H13	109.828	C6	C7	H15	111.304
C7	O1	C8	111.594	C7	C6	H10	109.377
C7	C6	H12	108.880	C8	C5	H9	109.377
C8	C5	H11	108.880	H9	C5	H11	107.719
H10	C6	H12	107.719	H13	C7	H15	108.151
H14	C8	H16	108.151

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

using model chemistry: B3LYP/CEP-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	-0.199
2	C	-0.240
3	H	0.118
4	H	0.176
5	C	-0.232
6	C	-0.232
7	C	-0.304
8	C	-0.304
9	H	0.156
10	H	0.156
11	H	0.130
12	H	0.130
13	H	0.113
14	H	0.113
15	H	0.211
16	H	0.211

	x	y	z	Total
	-0.467	-1.645	0.000	1.710
CHELPG
AIM
ESP

	x	y	z
x	7.144	-0.303	0.000
y	-0.303	8.022	0.000
z	0.000	0.000	8.813

<r²>	129.511
(<r²>)^1/2	11.380

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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