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	hartrees
Energy at 0K	-271.492665
Energy at 298.15K	-271.505564
HF Energy	-271.492665
Nuclear repulsion energy	260.499128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2985	32.38
2	A'	3112	2971	59.01
3	A'	3101	2961	35.70
4	A'	3057	2918	17.55
5	A'	3041	2903	30.73
6	A'	2982	2847	108.07
7	A'	1506	1438	3.73
8	A'	1492	1424	9.77
9	A'	1482	1415	8.43
10	A'	1420	1356	8.88
11	A'	1384	1321	1.45
12	A'	1332	1272	5.16
13	A'	1287	1229	5.17
14	A'	1179	1126	3.48
15	A'	1063	1015	11.90
16	A'	1031	984	9.35
17	A'	906	866	23.76
18	A'	864	825	5.75
19	A'	842	804	2.41
20	A'	564	539	4.00
21	A'	437	417	1.68
22	A'	401	383	4.14
23	A'	254	242	4.38
24	A"	3124	2983	46.33
25	A"	3107	2967	35.34
26	A"	3057	2918	34.46
27	A"	2976	2842	26.28
28	A"	1492	1424	1.90
29	A"	1473	1406	3.47
30	A"	1395	1332	5.09
31	A"	1384	1321	0.89
32	A"	1351	1290	0.04
33	A"	1304	1245	8.68
34	A"	1242	1185	53.38
35	A"	1194	1140	0.04
36	A"	1149	1097	66.87
37	A"	1075	1027	12.05
38	A"	984	940	3.27
39	A"	902	861	0.43
40	A"	822	785	0.42
41	A"	464	443	0.02
42	A"	240	229	0.43

Atom	x (Å)	y (Å)	z (Å)
O1	-0.675	-1.255	0.000
C2	0.652	1.311	0.000
H3	1.707	1.011	0.000
H4	0.618	2.406	0.000
C5	-0.024	0.734	1.248
C6	-0.024	0.734	-1.248
C7	-0.024	-0.794	-1.171
C8	-0.024	-0.794	1.171
H9	0.479	1.060	2.165
H10	0.479	1.060	-2.165
H11	-1.065	1.073	1.290
H12	-1.065	1.073	-1.290
H13	1.013	-1.163	-1.181
H14	1.013	-1.163	1.181
H15	-0.556	-1.233	-2.019
H16	-0.556	-1.233	2.019

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8893	3.2882	3.8830	2.4368	2.4368	1.4172	1.4172	3.3735	3.3735	2.6900	2.6900	2.0626	2.0626	2.0231	2.0231
C2	2.8893		1.0973	1.0953	1.5323	1.5323	2.5019	2.5019	2.1864	2.1864	2.1608	2.1608	2.7658	2.7658	3.4655	3.4655
H3	3.2882	1.0973		1.7698	2.1520	2.1520	2.7614	2.7614	2.4895	2.4895	3.0583	3.0583	2.5699	2.5699	3.7728	3.7728
H4	3.8830	1.0953	1.7698		2.1833	2.1833	3.4674	3.4674	2.5532	2.5532	2.5051	2.5051	3.7805	3.7805	4.3243	4.3243
C5	2.4368	1.5323	2.1520	2.1833		2.4964	2.8610	1.5295	1.0955	3.4655	1.0959	2.7646	3.2518	2.1632	3.8508	2.1785
C6	2.4368	1.5323	2.1520	2.1833	2.4964		1.5295	2.8610	3.4655	1.0955	2.7646	1.0959	2.1632	3.2518	2.1785	3.8508
C7	1.4172	2.5019	2.7614	3.4674	2.8610	1.5295		2.3419	3.8495	2.1629	3.2598	2.1407	1.1011	2.5967	1.0934	3.2641
C8	1.4172	2.5019	2.7614	3.4674	1.5295	2.8610	2.3419		2.1629	3.8495	2.1407	3.2598	2.5967	1.1011	3.2641	1.0934
H9	3.3735	2.1864	2.4895	2.5532	1.0955	3.4655	3.8495	2.1629		4.3301	1.7748	3.7848	4.0526	2.4896	4.8825	2.5200
H10	3.3735	2.1864	2.4895	2.5532	3.4655	1.0955	2.1629	3.8495	4.3301		3.7848	1.7748	2.4896	4.0526	2.5200	4.8825
H11	2.6900	2.1608	3.0583	2.5051	1.0959	2.7646	3.2598	2.1407	1.7748	3.7848		2.5806	3.9276	3.0549	4.0659	2.4715
H12	2.6900	2.1608	3.0583	2.5051	2.7646	1.0959	2.1407	3.2598	3.7848	1.7748	2.5806		3.0549	3.9276	2.4715	4.0659
H13	2.0626	2.7658	2.5699	3.7805	3.2518	2.1632	1.1011	2.5967	4.0526	2.4896	3.9276	3.0549		2.3615	1.7803	3.5647
H14	2.0626	2.7658	2.5699	3.7805	2.1632	3.2518	2.5967	1.1011	2.4896	4.0526	3.0549	3.9276	2.3615		3.5647	1.7803
H15	2.0231	3.4655	3.7728	4.3243	3.8508	2.1785	1.0934	3.2641	4.8825	2.5200	4.0659	2.4715	1.7803	3.5647		4.0389
H16	2.0231	3.4655	3.7728	4.3243	2.1785	3.8508	3.2641	1.0934	2.5200	4.8825	2.4715	4.0659	3.5647	1.7803	4.0389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.520	O1	C7	H13	109.338
O1	C7	H15	106.670	O1	C8	C5	111.520
O1	C8	H14	109.338	O1	C8	H16	106.670
C2	C5	C8	109.595	C2	C5	H9	111.536
C2	C5	H11	109.483	C2	C6	C7	109.595
C2	C6	H10	111.536	C2	C6	H12	109.483
H3	C2	H4	107.639	H3	C2	C5	108.714
H3	C2	C6	108.714	H4	C2	C5	111.302
H4	C2	C6	111.302	C5	C2	C6	109.093
C5	C8	H14	109.558	C5	C8	H16	111.227
C6	C7	H13	109.558	C6	C7	H15	111.227
C7	O1	C8	111.429	C7	C6	H10	109.865
C7	C6	H12	108.116	C8	C5	H9	109.865
C8	C5	H11	108.116	H9	C5	H11	108.171
H10	C6	H12	108.171	H13	C7	H15	108.435
H14	C8	H16	108.435

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.318
2	C	-0.278
3	H	0.164
4	H	0.164
5	C	-0.301
6	C	-0.301
7	C	-0.196
8	C	-0.196
9	H	0.160
10	H	0.160
11	H	0.174
12	H	0.174
13	H	0.140
14	H	0.140
15	H	0.158
16	H	0.158

	x	y	z	Total
	1.078	1.189	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	8.288	0.100	0.000
y	0.100	8.902	0.000
z	0.000	0.000	9.693

<r²>	152.155
(<r²>)^1/2	12.335

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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