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	hartrees
Energy at 0K	-48.965087
Energy at 298.15K	-48.978283
Nuclear repulsion energy	145.841780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2951	63.52
2	A'	3233	2921	151.58
3	A'	3218	2907	75.59
4	A'	3184	2877	7.21
5	A'	3167	2861	53.83
6	A'	3149	2845	115.79
7	A'	1654	1495	1.55
8	A'	1633	1475	4.17
9	A'	1616	1460	3.75
10	A'	1563	1412	20.50
11	A'	1512	1366	0.18
12	A'	1443	1304	6.53
13	A'	1386	1253	6.10
14	A'	1285	1161	4.63
15	A'	1134	1025	10.47
16	A'	1093	988	16.95
17	A'	959	866	24.60
18	A'	930	840	4.39
19	A'	875	790	1.77
20	A'	606	547	5.15
21	A'	459	415	1.93
22	A'	419	379	5.90
23	A'	260	235	5.40
24	A"	3263	2948	93.85
25	A"	3223	2912	56.44
26	A"	3182	2874	63.33
27	A"	3138	2835	19.27
28	A"	1638	1480	0.06
29	A"	1610	1455	2.10
30	A"	1527	1379	22.19
31	A"	1515	1369	0.03
32	A"	1470	1328	0.00
33	A"	1407	1271	15.18
34	A"	1345	1215	69.64
35	A"	1291	1166	0.15
36	A"	1242	1122	92.76
37	A"	1127	1018	7.02
38	A"	1057	955	2.77
39	A"	941	850	1.63
40	A"	886	800	1.36
41	A"	491	444	0.00
42	A"	248	224	0.36

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.421	0.000
C2	0.066	-1.462	0.000
H3	-0.984	-1.757	0.000
H4	0.650	-2.379	0.000
C5	0.361	-0.630	1.259
C6	0.361	-0.630	-1.259
C7	-0.347	0.727	-1.177
C8	-0.347	0.727	1.177
H9	0.040	-1.155	2.157
H10	0.040	-1.155	-2.157
H11	1.433	-0.461	1.347
H12	1.433	-0.461	-1.347
H13	-1.431	0.587	-1.214
H14	-1.431	0.587	1.214
H15	-0.066	1.368	-2.005
H16	-0.066	1.368	2.005

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8838	3.3273	3.8560	2.4336	2.4336	1.4101	1.4101	3.3607	3.3607	2.7227	2.7227	2.0538	2.0538	2.0071	2.0071
C2	2.8838		1.0909	1.0878	1.5379	1.5379	2.5191	2.5191	2.1788	2.1788	2.1644	2.1644	2.8133	2.8133	3.4705	3.4705
H3	3.3273	1.0909		1.7486	2.1602	2.1602	2.8215	2.8215	2.4623	2.4623	3.0557	3.0557	2.6779	2.6779	3.8249	3.8249
H4	3.8560	1.0878	1.7486		2.1752	2.1752	3.4682	3.4682	2.5541	2.5541	2.4713	2.4713	3.8221	3.8221	4.3099	4.3099
C5	2.4336	1.5379	2.1602	2.1752		2.5185	2.8769	1.5323	1.0889	3.4714	1.0888	2.8232	3.2880	2.1669	3.8508	2.1744
C6	2.4336	1.5379	2.1602	2.1752	2.5185		1.5323	2.8769	3.4714	1.0889	2.8232	1.0888	2.1669	3.2880	2.1744	3.8508
C7	1.4101	2.5191	2.8215	3.4682	2.8769	1.5323		2.3541	3.8482	2.1571	3.3094	2.1471	1.0936	2.6292	1.0845	3.2585
C8	1.4101	2.5191	2.8215	3.4682	1.5323	2.8769	2.3541		2.1571	3.8482	2.1471	3.3094	2.6292	1.0936	3.2585	1.0845
H9	3.3607	2.1788	2.4623	2.5541	1.0889	3.4714	3.8482	2.1571		4.3140	1.7549	3.8343	4.0702	2.4678	4.8685	2.5299
H10	3.3607	2.1788	2.4623	2.5541	3.4714	1.0889	2.1571	3.8482	4.3140		3.8343	1.7549	2.4678	4.0702	2.5299	4.8685
H11	2.7227	2.1644	3.0557	2.4713	1.0888	2.8232	3.3094	2.1471	1.7549	3.8343		2.6941	3.9830	3.0532	4.1024	2.4545
H12	2.7227	2.1644	3.0557	2.4713	2.8232	1.0888	2.1471	3.3094	3.8343	1.7549	2.6941		3.0532	3.9830	2.4545	4.1024
H13	2.0538	2.8133	2.6779	3.8221	3.2880	2.1669	1.0936	2.6292	4.0702	2.4678	3.9830	3.0532		2.4284	1.7606	3.5832
H14	2.0538	2.8133	2.6779	3.8221	2.1669	3.2880	2.6292	1.0936	2.4678	4.0702	3.0532	3.9830	2.4284		3.5832	1.7606
H15	2.0071	3.4705	3.8249	4.3099	3.8508	2.1744	1.0845	3.2585	4.8685	2.5299	4.1024	2.4545	1.7606	3.5832		4.0107
H16	2.0071	3.4705	3.8249	4.3099	2.1744	3.8508	3.2585	1.0845	2.5299	4.8685	2.4545	4.1024	3.5832	1.7606	4.0107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.531	O1	C7	H13	109.583
O1	C7	H15	106.411	O1	C8	C5	111.531
O1	C8	H14	109.583	O1	C8	H16	106.411
C2	C5	C8	110.265	C2	C5	H9	110.921
C2	C5	H11	109.791	C2	C6	C7	110.265
C2	C6	H10	110.921	C2	C6	H12	109.791
H3	C2	H4	106.757	H3	C2	C5	109.343
H3	C2	C6	109.343	H4	C2	C5	110.702
H4	C2	C6	110.702	C5	C2	C6	109.928
C5	C8	H14	110.089	C5	C8	H16	111.233
C6	C7	H13	110.089	C6	C7	H15	111.233
C7	O1	C8	113.177	C7	C6	H10	109.591
C7	C6	H12	108.819	C8	C5	H9	109.591
C8	C5	H11	108.819	H9	C5	H11	107.384
H10	C6	H12	107.384	H13	C7	H15	107.863
H14	C8	H16	107.863

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

using model chemistry: HF/CEP-121G*

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	-0.426
2	C	-0.302
3	H	0.138
4	H	0.179
5	C	-0.313
6	C	-0.313
7	C	-0.100
8	C	-0.100
9	H	0.169
10	H	0.169
11	H	0.148
12	H	0.148
13	H	0.122
14	H	0.122
15	H	0.181
16	H	0.181

	x	y	z	Total
	-0.470	-1.584	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	7.674	-0.152	0.000
y	-0.152	7.956	0.000
z	0.000	0.000	8.848

<r²>	127.730
(<r²>)^1/2	11.302

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

using model chemistry: HF/CEP-121G*

States and conformations

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