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	hartrees
Energy at 0K	-270.117341
Energy at 298.15K	-270.130569
HF Energy	-270.117341
Nuclear repulsion energy	261.827286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	2919	40.45
2	A'	3199	2894	110.71
3	A'	3189	2885	64.97
4	A'	3154	2853	16.47
5	A'	3139	2839	30.41
6	A'	3111	2814	99.35
7	A'	1644	1487	2.52
8	A'	1621	1466	5.34
9	A'	1606	1453	4.43
10	A'	1555	1406	12.11
11	A'	1508	1365	0.68
12	A'	1442	1305	7.33
13	A'	1387	1255	5.49
14	A'	1287	1164	3.70
15	A'	1138	1030	9.42
16	A'	1096	992	15.77
17	A'	958	867	22.86
18	A'	933	844	3.92
19	A'	877	793	1.37
20	A'	611	553	5.11
21	A'	466	421	1.97
22	A'	421	381	4.96
23	A'	261	237	4.63
24	A"	3223	2915	80.07
25	A"	3190	2886	54.42
26	A"	3154	2853	33.84
27	A"	3101	2805	18.72
28	A"	1628	1473	0.30
29	A"	1600	1447	2.06
30	A"	1521	1376	8.45
31	A"	1504	1361	0.71
32	A"	1474	1334	0.17
33	A"	1408	1274	14.89
34	A"	1346	1217	69.03
35	A"	1292	1169	0.35
36	A"	1234	1117	87.12
37	A"	1131	1023	5.60
38	A"	1060	959	2.66
39	A"	941	851	1.39
40	A"	887	803	1.42
41	A"	499	452	0.00
42	A"	253	229	0.34

Atom	x (Å)	y (Å)	z (Å)
O1	-0.638	-1.250	0.000
C2	0.617	1.322	0.000
H3	1.682	1.102	0.000
H4	0.521	2.402	0.000
C5	-0.024	0.724	1.252
C6	-0.024	0.724	-1.252
C7	-0.024	-0.796	-1.172
C8	-0.024	-0.796	1.172
H9	0.503	1.042	2.146
H10	0.503	1.042	-2.146
H11	-1.049	1.070	1.340
H12	-1.049	1.070	-1.340
H13	1.000	-1.170	-1.218
H14	1.000	-1.170	1.218
H15	-0.570	-1.230	-1.997
H16	-0.570	-1.230	1.997

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8614	3.3029	3.8309	2.4164	2.4164	1.3986	1.3986	3.3400	3.3400	2.7097	2.7097	2.0420	2.0420	1.9984	1.9984
C2	2.8614		1.0874	1.0839	1.5282	1.5282	2.5037	2.5037	2.1672	2.1672	2.1527	2.1527	2.8003	2.8003	3.4513	3.4513
H3	3.3029	1.0874		1.7426	2.1490	2.1490	2.8075	2.8075	2.4493	2.4493	3.0419	3.0419	2.6666	2.6666	3.8076	3.8076
H4	3.8309	1.0839	1.7426		2.1632	2.1632	3.4488	3.4488	2.5407	2.5407	2.4567	2.4567	3.8042	3.8042	4.2860	4.2860
C5	2.4164	1.5282	2.1490	2.1632		2.5038	2.8607	1.5218	1.0850	3.4530	1.0857	2.8085	3.2762	2.1532	3.8305	2.1615
C6	2.4164	1.5282	2.1490	2.1632	2.5038		1.5218	2.8607	3.4530	1.0850	2.8085	1.0857	2.1532	3.2762	2.1615	3.8305
C7	1.3986	2.5037	2.8075	3.4488	2.8607	1.5218		2.3435	3.8289	2.1453	3.2922	2.1352	1.0906	2.6261	1.0811	3.2449
C8	1.3986	2.5037	2.8075	3.4488	1.5218	2.8607	2.3435		2.1453	3.8289	2.1352	3.2922	2.6261	1.0906	3.2449	1.0811
H9	3.3400	2.1672	2.4493	2.5407	1.0850	3.4530	3.8289	2.1453		4.2918	1.7488	3.8155	4.0564	2.4499	4.8453	2.5168
H10	3.3400	2.1672	2.4493	2.5407	3.4530	1.0850	2.1453	3.8289	4.2918		3.8155	1.7488	2.4499	4.0564	2.5168	4.8453
H11	2.7097	2.1527	3.0419	2.4567	1.0857	2.8085	3.2922	2.1352	1.7488	3.8155		2.6795	3.9691	3.0379	4.0807	2.4391
H12	2.7097	2.1527	3.0419	2.4567	2.8085	1.0857	2.1352	3.2922	3.8155	1.7488	2.6795		3.0379	3.9691	2.4391	4.0807
H13	2.0420	2.8003	2.6666	3.8042	3.2762	2.1532	1.0906	2.6261	4.0564	2.4499	3.9691	3.0379		2.4354	1.7538	3.5781
H14	2.0420	2.8003	2.6666	3.8042	2.1532	3.2762	2.6261	1.0906	2.4499	4.0564	3.0379	3.9691	2.4354		3.5781	1.7538
H15	1.9984	3.4513	3.8076	4.2860	3.8305	2.1615	1.0811	3.2449	4.8453	2.5168	4.0807	2.4391	1.7538	3.5781		3.9942
H16	1.9984	3.4513	3.8076	4.2860	2.1615	3.8305	3.2449	1.0811	2.5168	4.8453	2.4391	4.0807	3.5781	1.7538	3.9942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.604	O1	C7	H13	109.619
O1	C7	H15	106.693	O1	C8	C5	111.604
O1	C8	H14	109.619	O1	C8	H16	106.693
C2	C5	C8	110.352	C2	C5	H9	110.921
C2	C5	H11	109.726	C2	C6	C7	110.352
C2	C6	H10	110.921	C2	C6	H12	109.726
H3	C2	H4	106.754	H3	C2	C5	109.337
H3	C2	C6	109.337	H4	C2	C5	110.666
H4	C2	C6	110.666	C5	C2	C6	110.011
C5	C8	H14	109.922	C5	C8	H16	111.158
C6	C7	H13	109.922	C6	C7	H15	111.158
C7	O1	C8	113.818	C7	C6	H10	109.631
C7	C6	H12	108.793	C8	C5	H9	109.631
C8	C5	H11	108.793	H9	C5	H11	107.346
H10	C6	H12	107.346	H13	C7	H15	107.719
H14	C8	H16	107.719

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

using model chemistry: HF/daug-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	-0.917
2	C	-0.602
3	H	0.324
4	H	0.410
5	C	-0.847
6	C	-0.847
7	C	-0.491
8	C	-0.491
9	H	0.399
10	H	0.399
11	H	0.196
12	H	0.196
13	H	0.532
14	H	0.532
15	H	0.604
16	H	0.604

	x	y	z	Total
	1.069	1.123	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	7.992	0.142	0.000
y	0.142	8.730	0.000
z	0.000	0.000	9.447

<r²>	151.183
(<r²>)^1/2	12.296

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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