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	hartrees
Energy at 0K	-271.470286
Energy at 298.15K	-271.483005
Nuclear repulsion energy	258.816087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	2993	41.61
2	A'	3010	2979	75.16
3	A'	2999	2968	43.09
4	A'	2960	2929	19.02
5	A'	2946	2915	27.21
6	A'	2873	2843	126.20
7	A'	1464	1449	5.36
8	A'	1449	1434	7.43
9	A'	1445	1430	10.44
10	A'	1375	1360	4.62
11	A'	1338	1324	1.47
12	A'	1294	1281	4.07
13	A'	1255	1242	5.61
14	A'	1141	1130	2.83
15	A'	1024	1013	8.21
16	A'	994	984	8.68
17	A'	867	858	22.44
18	A'	838	829	5.37
19	A'	810	802	3.43
20	A'	546	540	3.22
21	A'	425	421	1.44
22	A'	392	388	3.85
23	A'	248	245	3.41
24	A"	3023	2991	53.14
25	A"	3003	2972	40.08
26	A"	2960	2930	37.37
27	A"	2865	2835	24.86
28	A"	1448	1433	2.04
29	A"	1432	1417	3.52
30	A"	1349	1335	5.51
31	A"	1338	1324	0.87
32	A"	1313	1299	0.28
33	A"	1271	1258	7.02
34	A"	1189	1177	28.88
35	A"	1163	1151	0.03
36	A"	1079	1067	65.08
37	A"	1038	1028	28.24
38	A"	958	948	4.17
39	A"	868	859	0.34
40	A"	794	786	0.63
41	A"	449	445	0.01
42	A"	231	228	0.39

Atom	x (Å)	y (Å)	z (Å)
O1	-0.673	-1.270	0.000
C2	0.626	1.330	0.000
H3	1.708	1.095	0.000
H4	0.545	2.429	0.000
C5	-0.019	0.732	1.259
C6	-0.019	0.732	-1.259
C7	-0.019	-0.797	-1.178
C8	-0.019	-0.797	1.178
H9	0.511	1.058	2.171
H10	0.511	1.058	-2.171
H11	-1.063	1.082	1.348
H12	-1.063	1.082	-1.348
H13	1.027	-1.175	-1.201
H14	1.027	-1.175	1.201
H15	-0.561	-1.248	-2.023
H16	-0.561	-1.248	2.023

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9065	3.3560	3.8947	2.4542	2.4542	1.4284	1.4284	3.3969	3.3969	2.7388	2.7388	2.0840	2.0840	2.0261	2.0261
C2	2.9065		1.1065	1.1026	1.5362	1.5362	2.5151	2.5151	2.1909	2.1909	2.1754	2.1754	2.8065	2.8065	3.4854	3.4854
H3	3.3560	1.1065		1.7698	2.1680	2.1680	2.8194	2.8194	2.4791	2.4791	3.0813	3.0813	2.6569	2.6569	3.8382	3.8382
H4	3.8947	1.1026	1.7698		2.1873	2.1873	3.4801	3.4801	2.5677	2.5677	2.4934	2.4934	3.8295	3.8295	4.3404	4.3404
C5	2.4542	1.5362	2.1680	2.1873		2.5190	2.8774	1.5307	1.1040	3.4865	1.1044	2.8303	3.2844	2.1760	3.8717	2.1906
C6	2.4542	1.5362	2.1680	2.1873	2.5190		1.5307	2.8774	3.4865	1.1040	2.8303	1.1044	2.1760	3.2844	2.1906	3.8717
C7	1.4284	2.5151	2.8194	3.4801	2.8774	1.5307		2.3567	3.8653	2.1697	3.3166	2.1556	1.1130	2.6270	1.1006	3.2781
C8	1.4284	2.5151	2.8194	3.4801	1.5307	2.8774	2.3567		2.1697	3.8653	2.1556	3.3166	2.6270	1.1130	3.2781	1.1006
H9	3.3969	2.1909	2.4791	2.5677	1.1040	3.4865	3.8653	2.1697		4.3420	1.7766	3.8551	4.0776	2.4889	4.9052	2.5483
H10	3.3969	2.1909	2.4791	2.5677	3.4865	1.1040	2.1697	3.8653	4.3420		3.8551	1.7766	2.4889	4.0776	2.5483	4.9052
H11	2.7388	2.1754	3.0813	2.4934	1.1044	2.8303	3.3166	2.1556	1.7766	3.8551		2.6959	3.9951	3.0796	4.1284	2.4772
H12	2.7388	2.1754	3.0813	2.4934	2.8303	1.1044	2.1556	3.3166	3.8551	1.7766	2.6959		3.0796	3.9951	2.4772	4.1284
H13	2.0840	2.8065	2.6569	3.8295	3.2844	2.1760	1.1130	2.6270	4.0776	2.4889	3.9951	3.0796		2.4026	1.7900	3.5951
H14	2.0840	2.8065	2.6569	3.8295	2.1760	3.2844	2.6270	1.1130	2.4889	4.0776	3.0796	3.9951	2.4026		3.5951	1.7900
H15	2.0261	3.4854	3.8382	4.3404	3.8717	2.1906	1.1006	3.2781	4.9052	2.5483	4.1284	2.4772	1.7900	3.5951		4.0459
H16	2.0261	3.4854	3.8382	4.3404	2.1906	3.8717	3.2781	1.1006	2.5483	4.9052	2.4772	4.1284	3.5951	1.7900	4.0459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	112.019	O1	C7	H13	109.549
O1	C7	H15	105.751	O1	C8	C5	112.019
O1	C8	H14	109.549	O1	C8	H16	105.751
C2	C5	C8	110.178	C2	C5	H9	111.099
C2	C5	H11	109.856	C2	C6	C7	110.178
C2	C6	H10	111.099	C2	C6	H12	109.856
H3	C2	H4	106.482	H3	C2	C5	109.161
H3	C2	C6	109.161	H4	C2	C5	110.902
H4	C2	C6	110.902	C5	C2	C6	110.138
C5	C8	H14	109.781	C5	C8	H16	111.668
C6	C7	H13	109.781	C6	C7	H15	111.668
C7	O1	C8	111.161	C7	C6	H10	109.818
C7	C6	H12	108.691	C8	C5	H9	109.818
C8	C5	H11	108.691	H9	C5	H11	107.121
H10	C6	H12	107.121	H13	C7	H15	107.920
H14	C8	H16	107.920

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

using model chemistry: PBEPBE/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	-0.287
2	C	-0.440
3	H	0.207
4	H	0.219
5	C	-0.421
6	C	-0.421
7	C	-0.250
8	C	-0.250
9	H	0.210
10	H	0.210
11	H	0.214
12	H	0.214
13	H	0.186
14	H	0.186
15	H	0.213
16	H	0.213

	x	y	z	Total
	0.894	1.014	0.000	1.352
CHELPG
AIM
ESP

	x	y	z
x	8.212	0.040	0.000
y	0.040	8.844	0.000
z	0.000	0.000	9.821

<r²>	153.878
(<r²>)^1/2	12.405

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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