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	hartrees
Energy at 0K	-271.628985
Energy at 298.15K	-271.641858
Nuclear repulsion energy	261.299895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2978	43.83
2	A'	3129	2970	51.26
3	A'	3117	2959	37.30
4	A'	3075	2919	14.96
5	A'	3058	2903	26.25
6	A'	2992	2841	105.74
7	A'	1531	1453	3.55
8	A'	1517	1440	6.17
9	A'	1507	1430	7.85
10	A'	1444	1371	10.55
11	A'	1401	1330	0.67
12	A'	1348	1279	4.16
13	A'	1300	1234	6.03
14	A'	1188	1128	4.04
15	A'	1074	1020	9.94
16	A'	1036	983	10.02
17	A'	919	872	18.98
18	A'	868	824	5.43
19	A'	851	808	1.57
20	A'	553	525	3.99
21	A'	430	408	1.44
22	A'	398	378	4.12
23	A'	253	240	3.51
24	A"	3135	2976	45.54
25	A"	3124	2965	39.20
26	A"	3075	2919	29.31
27	A"	2987	2835	19.35
28	A"	1516	1439	0.50
29	A"	1497	1421	2.01
30	A"	1413	1342	10.67
31	A"	1402	1331	1.03
32	A"	1366	1297	0.00
33	A"	1319	1252	10.83
34	A"	1256	1193	56.59
35	A"	1206	1145	0.03
36	A"	1165	1106	63.44
37	A"	1082	1028	8.87
38	A"	991	941	3.08
39	A"	910	864	0.47
40	A"	826	784	0.22
41	A"	458	435	0.02
42	A"	239	227	0.52

Atom	x (Å)	y (Å)	z (Å)
O1	-0.670	-1.249	0.000
C2	0.631	1.313	0.000
H3	1.699	1.059	0.000
H4	0.566	2.405	0.000
C5	-0.021	0.726	1.248
C6	-0.021	0.726	-1.248
C7	-0.021	-0.792	-1.165
C8	-0.021	-0.792	1.165
H9	0.499	1.050	2.156
H10	0.499	1.050	-2.156
H11	-1.057	1.073	1.324
H12	-1.057	1.073	-1.324
H13	1.017	-1.164	-1.183
H14	1.017	-1.164	1.183
H15	-0.553	-1.240	-2.007
H16	-0.553	-1.240	2.007

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8737	3.3078	3.8576	2.4253	2.4253	1.4098	1.4098	3.3613	3.3613	2.7006	2.7006	2.0626	2.0626	2.0102	2.0102
C2	2.8737		1.0977	1.0939	1.5257	1.5257	2.4926	2.4926	2.1756	2.1756	2.1589	2.1589	2.7726	2.7726	3.4565	3.4565
H3	3.3078	1.0977		1.7592	2.1512	2.1512	2.7825	2.7825	2.4670	2.4670	3.0579	3.0579	2.6095	2.6095	3.7929	3.7929
H4	3.8576	1.0939	1.7592		2.1727	2.1727	3.4528	3.4528	2.5471	2.5471	2.4825	2.4825	3.7874	3.7874	4.3088	4.3088
C5	2.4253	1.5257	2.1512	2.1727		2.4965	2.8511	1.5205	1.0948	3.4585	1.0954	2.7943	3.2504	2.1582	3.8399	2.1737
C6	2.4253	1.5257	2.1512	2.1727	2.4965		1.5205	2.8511	3.4585	1.0948	2.7943	1.0954	2.1582	3.2504	2.1737	3.8399
C7	1.4098	2.4926	2.7825	3.4528	2.8511	1.5205		2.3300	3.8325	2.1548	3.2778	2.1392	1.1034	2.5944	1.0921	3.2472
C8	1.4098	2.4926	2.7825	3.4528	1.5205	2.8511	2.3300		2.1548	3.8325	2.1392	3.2778	2.5944	1.1034	3.2472	1.0921
H9	3.3613	2.1756	2.4670	2.5471	1.0948	3.4585	3.8325	2.1548		4.3111	1.7653	3.8116	4.0395	2.4731	4.8657	2.5243
H10	3.3613	2.1756	2.4670	2.5471	3.4585	1.0948	2.1548	3.8325	4.3111		3.8116	1.7653	2.4731	4.0395	2.5243	4.8657
H11	2.7006	2.1589	3.0579	2.4825	1.0954	2.7943	3.2778	2.1392	1.7653	3.8116		2.6471	3.9489	3.0545	4.0858	2.4636
H12	2.7006	2.1589	3.0579	2.4825	2.7943	1.0954	2.1392	3.2778	3.8116	1.7653	2.6471		3.0545	3.9489	2.4636	4.0858
H13	2.0626	2.7726	2.6095	3.7874	3.2504	2.1582	1.1034	2.5944	4.0395	2.4731	3.9489	3.0545		2.3663	1.7751	3.5564
H14	2.0626	2.7726	2.6095	3.7874	2.1582	3.2504	2.5944	1.1034	2.4731	4.0395	3.0545	3.9489	2.3663		3.5564	1.7751
H15	2.0102	3.4565	3.7929	4.3088	3.8399	2.1737	1.0921	3.2472	4.8657	2.5243	4.0858	2.4636	1.7751	3.5564		4.0135
H16	2.0102	3.4565	3.7929	4.3088	2.1737	3.8399	3.2472	1.0921	2.5243	4.8657	2.4636	4.0858	3.5564	1.7751	4.0135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.660	O1	C7	H13	109.714
O1	C7	H15	106.232	O1	C8	C5	111.660
O1	C8	H14	109.714	O1	C8	H16	106.232
C2	C5	C8	109.826	C2	C5	H9	111.180
C2	C5	H11	109.825	C2	C6	C7	109.826
C2	C6	H10	111.180	C2	C6	H12	109.825
H3	C2	H4	106.778	H3	C2	C5	109.084
H3	C2	C6	109.084	H4	C2	C5	111.006
H4	C2	C6	111.006	C5	C2	C6	109.802
C5	C8	H14	109.652	C5	C8	H16	111.557
C6	C7	H13	109.652	C6	C7	H15	111.557
C7	O1	C8	111.451	C7	C6	H10	109.891
C7	C6	H12	108.634	C8	C5	H9	109.891
C8	C5	H11	108.634	H9	C5	H11	107.420
H10	C6	H12	107.420	H13	C7	H15	107.905
H14	C8	H16	107.905

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

using model chemistry: B1B95/6-31G*

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	-0.470
2	C	-0.316
3	H	0.152
4	H	0.163
5	C	-0.320
6	C	-0.320
7	C	-0.065
8	C	-0.065
9	H	0.156
10	H	0.156
11	H	0.166
12	H	0.166
13	H	0.133
14	H	0.133
15	H	0.166
16	H	0.166

	x	y	z	Total
	0.955	1.044	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	7.353	0.067	0.000
y	0.067	7.841	0.000
z	0.000	0.000	8.763

<r²>	150.717
(<r²>)^1/2	12.277

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

using model chemistry: B1B95/6-31G*

States and conformations

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