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	hartrees
Energy at 0K	-271.741132
Energy at 298.15K	-271.754034
Nuclear repulsion energy	260.394932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2995	36.96
2	A'	3114	2984	57.24
3	A'	3102	2972	36.72
4	A'	3057	2930	17.27
5	A'	3043	2916	28.78
6	A'	2985	2860	101.52
7	A'	1492	1430	3.19
8	A'	1475	1414	9.02
9	A'	1466	1405	6.81
10	A'	1407	1349	7.07
11	A'	1374	1316	1.59
12	A'	1324	1268	5.28
13	A'	1279	1226	4.77
14	A'	1174	1125	2.84
15	A'	1060	1015	10.85
16	A'	1029	986	8.23
17	A'	905	867	21.96
18	A'	858	823	4.36
19	A'	843	808	2.88
20	A'	560	537	3.87
21	A'	436	418	1.55
22	A'	396	380	3.69
23	A'	250	240	3.77
24	A"	3123	2993	44.63
25	A"	3109	2979	39.78
26	A"	3057	2930	32.52
27	A"	2978	2854	26.08
28	A"	1476	1415	2.29
29	A"	1458	1397	2.77
30	A"	1382	1325	3.05
31	A"	1375	1317	1.26
32	A"	1338	1282	0.00
33	A"	1296	1242	7.97
34	A"	1232	1180	48.56
35	A"	1186	1136	0.24
36	A"	1145	1098	60.63
37	A"	1069	1024	14.85
38	A"	977	936	2.79
39	A"	904	866	0.48
40	A"	815	781	0.58
41	A"	463	444	0.01
42	A"	236	227	0.34

Atom	x (Å)	y (Å)	z (Å)
O1	-0.661	-1.261	0.000
C2	0.624	1.321	0.000
H3	1.700	1.084	0.000
H4	0.541	2.415	0.000
C5	-0.021	0.728	1.251
C6	-0.021	0.728	-1.251
C7	-0.021	-0.792	-1.174
C8	-0.021	-0.792	1.174
H9	0.511	1.048	2.158
H10	0.511	1.048	-2.158
H11	-1.059	1.079	1.340
H12	-1.059	1.079	-1.340
H13	1.019	-1.171	-1.203
H14	1.019	-1.171	1.203
H15	-0.566	-1.237	-2.014
H16	-0.566	-1.237	2.014

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8837	3.3276	3.8683	2.4355	2.4355	1.4165	1.4165	3.3709	3.3709	2.7257	2.7257	2.0676	2.0676	2.0165	2.0165
C2	2.8837		1.1016	1.0980	1.5273	1.5273	2.5012	2.5012	2.1779	2.1779	2.1648	2.1648	2.7943	2.7943	3.4663	3.4663
H3	3.3276	1.1016		1.7646	2.1572	2.1572	2.8033	2.8033	2.4637	2.4637	3.0672	3.0672	2.6446	2.6446	3.8184	3.8184
H4	3.8683	1.0980	1.7646		2.1748	2.1748	3.4615	3.4615	2.5548	2.5548	2.4788	2.4788	3.8123	3.8123	4.3158	4.3158
C5	2.4355	1.5273	2.1572	2.1748		2.5024	2.8617	1.5219	1.0990	3.4652	1.0996	2.8133	3.2721	2.1651	3.8499	2.1774
C6	2.4355	1.5273	2.1572	2.1748	2.5024		1.5219	2.8617	3.4652	1.0990	2.8133	1.0996	2.1651	3.2721	2.1774	3.8499
C7	1.4165	2.5012	2.8033	3.4615	2.8617	1.5219		2.3470	3.8428	2.1537	3.3007	2.1461	1.1069	2.6211	1.0963	3.2644
C8	1.4165	2.5012	2.8033	3.4615	1.5219	2.8617	2.3470		2.1537	3.8428	2.1461	3.3007	2.6211	1.1069	3.2644	1.0963
H9	3.3709	2.1779	2.4637	2.5548	1.0990	3.4652	3.8428	2.1537		4.3156	1.7712	3.8342	4.0586	2.4683	4.8774	2.5307
H10	3.3709	2.1779	2.4637	2.5548	3.4652	1.0990	2.1537	3.8428	4.3156		3.8342	1.7712	2.4683	4.0586	2.5307	4.8774
H11	2.7257	2.1648	3.0672	2.4788	1.0996	2.8133	3.3007	2.1461	1.7712	3.8342		2.6796	3.9802	3.0654	4.1057	2.4623
H12	2.7257	2.1648	3.0672	2.4788	2.8133	1.0996	2.1461	3.3007	3.8342	1.7712	2.6796		3.0654	3.9802	2.4623	4.1057
H13	2.0676	2.7943	2.6446	3.8123	3.2721	2.1651	1.1069	2.6211	4.0586	2.4683	3.9802	3.0654		2.4052	1.7816	3.5865
H14	2.0676	2.7943	2.6446	3.8123	2.1651	3.2721	2.6211	1.1069	2.4683	4.0586	3.0654	3.9802	2.4052		3.5865	1.7816
H15	2.0165	3.4663	3.8184	4.3158	3.8499	2.1774	1.0963	3.2644	4.8774	2.5307	4.1057	2.4623	1.7816	3.5865		4.0283
H16	2.0165	3.4663	3.8184	4.3158	2.1774	3.8499	3.2644	1.0963	2.5307	4.8774	2.4623	4.1057	3.5865	1.7816	4.0283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.910	O1	C7	H13	109.431
O1	C7	H15	106.036	O1	C8	C5	111.910
O1	C8	H14	109.431	O1	C8	H16	106.036
C2	C5	C8	110.226	C2	C5	H9	110.994
C2	C5	H11	109.927	C2	C6	C7	110.226
C2	C6	H10	110.994	C2	C6	H12	109.927
H3	C2	H4	106.687	H3	C2	C5	109.215
H3	C2	C6	109.215	H4	C2	C5	110.813
H4	C2	C6	110.813	C5	C2	C6	110.019
C5	C8	H14	109.887	C5	C8	H16	111.503
C6	C7	H13	109.887	C6	C7	H15	111.503
C7	O1	C8	111.881	C7	C6	H10	109.459
C7	C6	H12	108.831	C8	C5	H9	109.459
C8	C5	H11	108.831	H9	C5	H11	107.333
H10	C6	H12	107.333	H13	C7	H15	107.925
H14	C8	H16	107.925

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.613
2	C	0.436
3	H	-0.294
4	H	-0.201
5	C	0.511
6	C	0.511
7	C	0.841
8	C	0.841
9	H	-0.189
10	H	-0.189
11	H	-0.263
12	H	-0.263
13	H	-0.210
14	H	-0.210
15	H	-0.354
16	H	-0.354

	x	y	z	Total
	0.991	1.108	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	8.694	0.160	0.000
y	0.160	9.500	0.000
z	0.000	0.000	10.295

<r²>	152.160
(<r²>)^1/2	12.335

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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