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	hartrees
Energy at 0K	-271.784099
Energy at 298.15K	-271.797045
HF Energy	-271.784099
Nuclear repulsion energy	261.032123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2980	34.83
2	A'	3107	2971	54.71
3	A'	3099	2962	40.02
4	A'	3056	2921	21.31
5	A'	3038	2904	25.65
6	A'	2973	2842	106.89
7	A'	1516	1450	3.67
8	A'	1503	1436	7.36
9	A'	1493	1427	7.44
10	A'	1429	1366	5.91
11	A'	1385	1324	3.03
12	A'	1339	1280	5.14
13	A'	1292	1235	4.59
14	A'	1188	1135	3.41
15	A'	1066	1019	10.23
16	A'	1032	987	9.85
17	A'	905	865	22.22
18	A'	875	836	4.58
19	A'	838	801	1.70
20	A'	571	546	3.94
21	A'	444	424	1.60
22	A'	404	386	3.95
23	A'	255	244	3.71
24	A"	3114	2977	47.86
25	A"	3102	2966	40.90
26	A"	3056	2922	26.72
27	A"	2969	2838	21.56
28	A"	1499	1434	1.54
29	A"	1483	1418	2.90
30	A"	1400	1338	3.69
31	A"	1379	1319	1.10
32	A"	1357	1298	0.02
33	A"	1308	1251	9.83
34	A"	1244	1189	55.49
35	A"	1198	1145	0.07
36	A"	1146	1095	66.67
37	A"	1076	1029	9.57
38	A"	991	947	2.37
39	A"	896	857	0.23
40	A"	826	789	0.65
41	A"	468	448	0.02
42	A"	230	220	0.33

Atom	x (Å)	y (Å)	z (Å)
O1	-0.663	-1.256	0.000
C2	0.624	1.320	0.000
H3	1.693	1.082	0.000
H4	0.543	2.408	0.000
C5	-0.020	0.727	1.251
C6	-0.020	0.727	-1.251
C7	-0.020	-0.793	-1.172
C8	-0.020	-0.793	1.172
H9	0.504	1.048	2.153
H10	0.504	1.048	-2.153
H11	-1.054	1.072	1.332
H12	-1.054	1.072	-1.332
H13	1.013	-1.167	-1.191
H14	1.013	-1.167	1.191
H15	-0.555	-1.237	-2.010
H16	-0.555	-1.237	2.010

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8798	3.3188	3.8572	2.4308	2.4308	1.4149	1.4149	3.3623	3.3623	2.7101	2.7101	2.0587	2.0587	2.0135	2.0135
C2	2.8798		1.0946	1.0906	1.5272	1.5272	2.5006	2.5006	2.1729	2.1729	2.1571	2.1571	2.7850	2.7850	3.4598	3.4598
H3	3.3188	1.0946		1.7547	2.1506	2.1506	2.7966	2.7966	2.4590	2.4590	3.0526	3.0526	2.6338	2.6338	3.8039	3.8039
H4	3.8572	1.0906	1.7547		2.1699	2.1699	3.4546	3.4546	2.5462	2.5462	2.4722	2.4722	3.7972	3.7972	4.3048	4.3048
C5	2.4308	1.5272	2.1506	2.1699		2.5018	2.8600	1.5214	1.0916	3.4586	1.0925	2.8036	3.2586	2.1584	3.8442	2.1721
C6	2.4308	1.5272	2.1506	2.1699	2.5018		1.5214	2.8600	3.4586	1.0916	2.8036	1.0925	2.1584	3.2586	2.1721	3.8442
C7	1.4149	2.5006	2.7966	3.4546	2.8600	1.5214		2.3443	3.8363	2.1506	3.2888	2.1376	1.0996	2.6064	1.0890	3.2577
C8	1.4149	2.5006	2.7966	3.4546	1.5214	2.8600	2.3443		2.1506	3.8363	2.1376	3.2888	2.6064	1.0996	3.2577	1.0890
H9	3.3623	2.1729	2.4590	2.5462	1.0916	3.4586	3.8363	2.1506		4.3050	1.7609	3.8174	4.0430	2.4679	4.8655	2.5225
H10	3.3623	2.1729	2.4590	2.5462	3.4586	1.0916	2.1506	3.8363	4.3050		3.8174	1.7609	2.4679	4.0430	2.5225	4.8655
H11	2.7101	2.1571	3.0526	2.4722	1.0925	2.8036	3.2888	2.1376	1.7609	3.8174		2.6648	3.9564	3.0504	4.0929	2.4570
H12	2.7101	2.1571	3.0526	2.4722	2.8036	1.0925	2.1376	3.2888	3.8174	1.7609	2.6648		3.0504	3.9564	2.4570	4.0929
H13	2.0587	2.7850	2.6338	3.7972	3.2586	2.1584	1.0996	2.6064	4.0430	2.4679	3.9564	3.0504		2.3822	1.7710	3.5658
H14	2.0587	2.7850	2.6338	3.7972	2.1584	3.2586	2.6064	1.0996	2.4679	4.0430	3.0504	3.9564	2.3822		3.5658	1.7710
H15	2.0135	3.4598	3.8039	4.3048	3.8442	2.1721	1.0890	3.2577	4.8655	2.5225	4.0929	2.4570	1.7710	3.5658		4.0210
H16	2.0135	3.4598	3.8039	4.3048	2.1721	3.8442	3.2577	1.0890	2.5225	4.8655	2.4570	4.0929	3.5658	1.7710	4.0210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.700	O1	C7	H13	109.273
O1	C7	H15	106.324	O1	C8	C5	111.700
O1	C8	H14	109.273	O1	C8	H16	106.324
C2	C5	C8	110.219	C2	C5	H9	111.053
C2	C5	H11	109.741	C2	C6	C7	110.219
C2	C6	H10	111.053	C2	C6	H12	109.741
H3	C2	H4	106.833	H3	C2	C5	109.108
H3	C2	C6	109.108	H4	C2	C5	110.865
H4	C2	C6	110.865	C5	C2	C6	109.981
C5	C8	H14	109.826	C5	C8	H16	111.552
C6	C7	H13	109.826	C6	C7	H15	111.552
C7	O1	C8	111.876	C7	C6	H10	109.683
C7	C6	H12	108.612	C8	C5	H9	109.683
C8	C5	H11	108.612	H9	C5	H11	107.461
H10	C6	H12	107.461	H13	C7	H15	108.033
H14	C8	H16	108.033

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.304
2	C	-0.195
3	H	0.095
4	H	0.100
5	C	-0.180
6	C	-0.180
7	C	0.003
8	C	0.003
9	H	0.093
10	H	0.093
11	H	0.089
12	H	0.089
13	H	0.058
14	H	0.058
15	H	0.089
16	H	0.089

	x	y	z	Total
	0.943	1.055	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	8.228	0.083	0.000
y	0.083	8.930	0.000
z	0.000	0.000	9.744

<r²>	151.444
(<r²>)^1/2	12.306

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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