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	hartrees
Energy at 0K	-268.525601
Energy at 298.15K	-268.538764
Nuclear repulsion energy	259.192779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2963	46.39
2	A'	3262	2944	59.76
3	A'	3242	2926	38.00
4	A'	3212	2899	4.29
5	A'	3193	2882	27.62
6	A'	3177	2868	81.28
7	A'	1684	1520	6.08
8	A'	1656	1495	4.15
9	A'	1650	1489	8.84
10	A'	1558	1406	0.85
11	A'	1516	1368	4.31
12	A'	1432	1293	1.56
13	A'	1417	1279	5.77
14	A'	1284	1159	3.12
15	A'	1141	1030	7.50
16	A'	1079	974	9.05
17	A'	951	858	11.41
18	A'	918	829	17.82
19	A'	852	769	2.27
20	A'	600	542	6.05
21	A'	458	413	3.88
22	A'	409	369	7.02
23	A'	257	232	7.99
24	A"	3278	2959	43.52
25	A"	3253	2936	30.35
26	A"	3212	2899	33.91
27	A"	3170	2861	13.24
28	A"	1669	1507	0.07
29	A"	1637	1478	2.95
30	A"	1519	1371	3.35
31	A"	1510	1363	7.92
32	A"	1507	1361	5.10
33	A"	1429	1290	4.63
34	A"	1341	1210	29.48
35	A"	1305	1178	5.01
36	A"	1195	1078	89.62
37	A"	1134	1024	0.95
38	A"	1087	981	5.14
39	A"	917	828	0.66
40	A"	894	807	0.27
41	A"	493	445	0.07
42	A"	245	221	0.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.425	0.000
C2	0.036	-1.462	0.000
H3	-1.023	-1.709	0.000
H4	0.591	-2.393	0.000
C5	0.367	-0.638	1.260
C6	0.367	-0.638	-1.260
C7	-0.352	0.714	-1.203
C8	-0.352	0.714	1.203
H9	0.071	-1.170	2.157
H10	0.071	-1.170	-2.157
H11	1.436	-0.462	1.303
H12	1.436	-0.462	-1.303
H13	-1.427	0.559	-1.240
H14	-1.427	0.559	1.240
H15	-0.062	1.353	-2.023
H16	-0.062	1.353	2.023

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8871	3.2968	3.8633	2.4447	2.4447	1.4404	1.4404	3.3755	3.3755	2.7060	2.7060	2.0797	2.0797	2.0255	2.0255
C2	2.8871		1.0868	1.0840	1.5418	1.5418	2.5166	2.5166	2.1773	2.1773	2.1584	2.1584	2.7867	2.7867	3.4682	3.4682
H3	3.2968	1.0868		1.7526	2.1604	2.1604	2.7875	2.7875	2.4783	2.4783	3.0492	3.0492	2.6172	2.6172	3.7940	3.7940
H4	3.8633	1.0840	1.7526		2.1723	2.1723	3.4628	3.4628	2.5336	2.5336	2.4777	2.4777	3.7854	3.7854	4.3073	4.3073
C5	2.4447	1.5418	2.1604	2.1723		2.5203	2.8999	1.5324	1.0845	3.4714	1.0842	2.7829	3.3024	2.1571	3.8637	2.1748
C6	2.4447	1.5418	2.1604	2.1723	2.5203		1.5324	2.8999	3.4714	1.0845	2.7829	1.0842	2.1571	3.3024	2.1748	3.8637
C7	1.4404	2.5166	2.7875	3.4628	2.8999	1.5324		2.4051	3.8756	2.1548	3.2955	2.1427	1.0873	2.6738	1.0796	3.3012
C8	1.4404	2.5166	2.7875	3.4628	1.5324	2.8999	2.4051		2.1548	3.8756	2.1427	3.2955	2.6738	1.0873	3.3012	1.0796
H9	3.3755	2.1773	2.4783	2.5336	1.0845	3.4714	3.8756	2.1548		4.3148	1.7585	3.7867	4.0968	2.4656	4.8850	2.5305
H10	3.3755	2.1773	2.4783	2.5336	3.4714	1.0845	2.1548	3.8756	4.3148		3.7867	1.7585	2.4656	4.0968	2.5305	4.8850
H11	2.7060	2.1584	3.0492	2.4777	1.0842	2.7829	3.2955	2.1427	1.7585	3.7867		2.6066	3.9640	3.0409	4.0751	2.4615
H12	2.7060	2.1584	3.0492	2.4777	2.7829	1.0842	2.1427	3.2955	3.7867	1.7585	2.6066		3.0409	3.9640	2.4615	4.0751
H13	2.0797	2.7867	2.6172	3.7854	3.3024	2.1571	1.0873	2.6738	4.0968	2.4656	3.9640	3.0409		2.4809	1.7626	3.6257
H14	2.0797	2.7867	2.6172	3.7854	2.1571	3.3024	2.6738	1.0873	2.4656	4.0968	3.0409	3.9640	2.4809		3.6257	1.7626
H15	2.0255	3.4682	3.7940	4.3073	3.8637	2.1748	1.0796	3.3012	4.8850	2.5305	4.0751	2.4615	1.7626	3.6257		4.0466
H16	2.0255	3.4682	3.7940	4.3073	2.1748	3.8637	3.3012	1.0796	2.5305	4.8850	2.4615	4.0751	3.6257	1.7626	4.0466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	110.609	O1	C7	H13	109.944
O1	C7	H15	106.106	O1	C8	C5	110.609
O1	C8	H14	109.944	O1	C8	H16	106.106
C2	C5	C8	109.894	C2	C5	H9	110.799
C2	C5	H11	109.318	C2	C6	C7	109.894
C2	C6	H10	110.799	C2	C6	H12	109.318
H3	C2	H4	107.677	H3	C2	C5	109.319
H3	C2	C6	109.319	H4	C2	C5	110.429
H4	C2	C6	110.429	C5	C2	C6	109.631
C5	C8	H14	109.687	C5	C8	H16	111.566
C6	C7	H13	109.687	C6	C7	H15	111.566
C7	O1	C8	113.209	C7	C6	H10	109.672
C7	C6	H12	108.745	C8	C5	H9	109.672
C8	C5	H11	108.745	H9	C5	H11	108.370
H10	C6	H12	108.370	H13	C7	H15	108.859
H14	C8	H16	108.859

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

using model chemistry: HF/3-21G*

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	CHELPG
1	O	-0.641	-0.563
2	C	-0.419	0.053
3	H	0.203	0.008
4	H	0.216	0.000
5	C	-0.451	-0.118
6	C	-0.451	-0.118
7	C	-0.065	0.265
8	C	-0.065	0.265
9	H	0.207	0.011
10	H	0.207	0.011
11	H	0.223	0.059
12	H	0.223	0.059
13	H	0.183	0.005
14	H	0.183	0.005
15	H	0.223	0.028
16	H	0.223	0.028

	x	y	z	Total
	-0.579	-1.771	0.000	1.864
CHELPG	-0.598	-1.739	0.000	1.839
AIM
ESP

	x	y	z
x	6.723	-0.105	0.000
y	-0.105	7.022	0.000
z	0.000	0.000	8.096

<r²>	153.470
(<r²>)^1/2	12.388

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

using model chemistry: HF/3-21G*

States and conformations

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