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	hartrees
Energy at 0K	-271.730217
Energy at 298.15K	-271.743105
Nuclear repulsion energy	260.418075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2987	41.27
2	A'	3084	2969	78.19
3	A'	3072	2958	44.48
4	A'	3034	2921	18.30
5	A'	3018	2906	29.35
6	A'	2962	2852	119.05
7	A'	1516	1460	4.68
8	A'	1500	1444	8.39
9	A'	1489	1433	9.29
10	A'	1429	1375	6.21
11	A'	1386	1334	1.74
12	A'	1339	1289	4.90
13	A'	1295	1247	5.74
14	A'	1180	1136	3.19
15	A'	1060	1020	10.36
16	A'	1025	987	10.01
17	A'	900	866	23.18
18	A'	865	833	5.66
19	A'	835	804	2.29
20	A'	562	541	3.64
21	A'	437	420	1.62
22	A'	402	387	4.65
23	A'	247	238	3.72
24	A"	3100	2984	56.04
25	A"	3077	2963	40.51
26	A"	3033	2920	35.88
27	A"	2955	2845	23.40
28	A"	1502	1446	1.97
29	A"	1479	1424	3.44
30	A"	1400	1348	6.19
31	A"	1385	1334	0.87
32	A"	1358	1308	0.24
33	A"	1313	1264	8.43
34	A"	1238	1192	42.27
35	A"	1201	1157	0.03
36	A"	1133	1091	76.86
37	A"	1070	1030	12.04
38	A"	988	952	3.88
39	A"	895	861	0.37
40	A"	821	791	0.50
41	A"	464	447	0.01
42	A"	241	232	0.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.423	0.000
C2	0.067	-1.461	0.000
H3	-0.990	-1.762	0.000
H4	0.653	-2.386	0.000
C5	0.356	-0.634	1.254
C6	0.356	-0.634	-1.254
C7	-0.353	0.712	-1.172
C8	-0.353	0.712	1.172
H9	0.041	-1.167	2.159
H10	0.041	-1.167	-2.159
H11	1.435	-0.459	1.343
H12	1.435	-0.459	-1.343
H13	-1.446	0.565	-1.201
H14	-1.446	0.565	1.201
H15	-0.082	1.360	-2.010
H16	-0.082	1.360	2.010

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8846	3.3350	3.8645	2.4351	2.4351	1.4152	1.4152	3.3716	3.3716	2.7205	2.7205	2.0663	2.0663	2.0122	2.0122
C2	2.8846		1.0988	1.0951	1.5296	1.5296	2.5046	2.5046	2.1787	2.1787	2.1632	2.1632	2.7993	2.7993	3.4665	3.4665
H3	3.3350	1.0988		1.7573	2.1576	2.1576	2.8110	2.8110	2.4648	2.4648	3.0629	3.0629	2.6578	2.6578	3.8220	3.8220
H4	3.8645	1.0951	1.7573		2.1749	2.1749	3.4619	3.4619	2.5536	2.5536	2.4761	2.4761	3.8154	3.8154	4.3139	4.3139
C5	2.4351	1.5296	2.1576	2.1749		2.5079	2.8635	1.5236	1.0962	3.4682	1.0968	2.8175	3.2727	2.1653	3.8493	2.1766
C6	2.4351	1.5296	2.1576	2.1749	2.5079		1.5236	2.8635	3.4682	1.0962	2.8175	1.0968	2.1653	3.2727	2.1766	3.8493
C7	1.4152	2.5046	2.8110	3.4619	2.8635	1.5236		2.3440	3.8443	2.1585	3.2999	2.1435	1.1041	2.6168	1.0927	3.2580
C8	1.4152	2.5046	2.8110	3.4619	1.5236	2.8635	2.3440		2.1585	3.8443	2.1435	3.2999	2.6168	1.1041	3.2580	1.0927
H9	3.3716	2.1787	2.4648	2.5536	1.0962	3.4682	3.8443	2.1585		4.3171	1.7639	3.8348	4.0613	2.4754	4.8756	2.5340
H10	3.3716	2.1787	2.4648	2.5536	3.4682	1.0962	2.1585	3.8443	4.3171		3.8348	1.7639	2.4754	4.0613	2.5340	4.8756
H11	2.7205	2.1632	3.0629	2.4761	1.0968	2.8175	3.2999	2.1435	1.7639	3.8348		2.6856	3.9771	3.0608	4.1041	2.4597
H12	2.7205	2.1632	3.0629	2.4761	2.8175	1.0968	2.1435	3.2999	3.8348	1.7639	2.6856		3.0608	3.9771	2.4597	4.1041
H13	2.0663	2.7993	2.6578	3.8154	3.2727	2.1653	1.1041	2.6168	4.0613	2.4754	3.9771	3.0608		2.4012	1.7744	3.5776
H14	2.0663	2.7993	2.6578	3.8154	2.1653	3.2727	2.6168	1.1041	2.4754	4.0613	3.0608	3.9771	2.4012		3.5776	1.7744
H15	2.0122	3.4665	3.8220	4.3139	3.8493	2.1766	1.0927	3.2580	4.8756	2.5340	4.1041	2.4597	1.7744	3.5776		4.0190
H16	2.0122	3.4665	3.8220	4.3139	2.1766	3.8493	3.2580	1.0927	2.5340	4.8756	2.4597	4.1041	3.5776	1.7744	4.0190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.864	O1	C7	H13	109.590
O1	C7	H15	105.995	O1	C8	C5	111.864
O1	C8	H14	109.590	O1	C8	H16	105.995
C2	C5	C8	110.233	C2	C5	H9	111.065
C2	C5	H11	109.807	C2	C6	C7	110.233
C2	C6	H10	111.065	C2	C6	H12	109.807
H3	C2	H4	106.455	H3	C2	C5	109.250
H3	C2	C6	109.250	H4	C2	C5	110.834
H4	C2	C6	110.834	C5	C2	C6	110.128
C5	C8	H14	109.952	C5	C8	H16	111.539
C6	C7	H13	109.952	C6	C7	H15	111.539
C7	O1	C8	111.823	C7	C6	H10	109.886
C7	C6	H12	108.674	C8	C5	H9	109.886
C8	C5	H11	108.674	H9	C5	H11	107.095
H10	C6	H12	107.095	H13	C7	H15	107.748
H14	C8	H16	107.748

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

using model chemistry: B3PW91/6-311G*

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
1	O	-0.331
2	C	-0.455
3	H	0.213
4	H	0.226
5	C	-0.438
6	C	-0.438
7	C	-0.239
8	C	-0.239
9	H	0.218
10	H	0.218
11	H	0.221
12	H	0.221
13	H	0.192
14	H	0.192
15	H	0.219
16	H	0.219

<r²>	152.120
(<r²>)^1/2	12.334

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

using model chemistry: B3PW91/6-311G*

States and conformations

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