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	hartrees
Energy at 0K	-271.597372
Energy at 298.15K	-271.610134
HF Energy	-271.597372
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	2988	54.95
2	A'	3035	2975	77.97
3	A'	3022	2963	48.88
4	A'	2983	2925	16.30
5	A'	2968	2910	32.36
6	A'	2900	2843	123.56
7	A'	1504	1475	2.85
8	A'	1489	1460	3.49
9	A'	1483	1454	5.55
10	A'	1409	1381	11.32
11	A'	1368	1341	0.08
12	A'	1313	1287	2.81
13	A'	1274	1249	5.94
14	A'	1164	1141	3.13
15	A'	1036	1016	5.73
16	A'	1002	982	10.95
17	A'	870	853	19.71
18	A'	854	838	4.82
19	A'	812	796	3.02
20	A'	558	547	3.24
21	A'	433	424	1.55
22	A'	398	391	4.00
23	A'	250	246	3.31
24	A"	3045	2985	59.30
25	A"	3028	2969	44.64
26	A"	2983	2924	43.88
27	A"	2891	2834	25.61
28	A"	1487	1458	0.06
29	A"	1472	1443	1.07
30	A"	1380	1353	13.28
31	A"	1366	1339	0.60
32	A"	1339	1312	0.01
33	A"	1289	1264	7.82
34	A"	1205	1181	28.49
35	A"	1180	1157	0.00
36	A"	1082	1061	78.71
37	A"	1048	1028	20.84
38	A"	975	956	3.85
39	A"	870	853	0.76
40	A"	811	795	0.97
41	A"	457	448	0.00
42	A"	233	228	0.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.674	-1.270	0.000
C2	0.635	1.327	0.000
H3	1.711	1.077	0.000
H4	0.563	2.426	0.000
C5	-0.021	0.734	1.259
C6	-0.021	0.734	-1.259
C7	-0.021	-0.798	-1.180
C8	-0.021	-0.798	1.180
H9	0.506	1.061	2.171
H10	0.506	1.061	-2.171
H11	-1.063	1.084	1.336
H12	-1.063	1.084	-1.336
H13	1.024	-1.173	-1.206
H14	1.024	-1.173	1.206
H15	-0.565	-1.246	-2.022
H16	-0.565	-1.246	2.022

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9080	3.3454	3.8968	2.4555	2.4555	1.4289	1.4289	3.3966	3.3966	2.7338	2.7338	2.0855	2.0855	2.0252	2.0252
C2	2.9080		1.1044	1.1008	1.5386	1.5386	2.5172	2.5172	2.1911	2.1911	2.1744	2.1744	2.8033	2.8033	3.4858	3.4858
H3	3.3454	1.1044		1.7711	2.1680	2.1680	2.8110	2.8110	2.4829	2.4829	3.0788	3.0788	2.6434	2.6434	3.8293	3.8293
H4	3.8968	1.1008	1.7711		2.1879	2.1879	3.4817	3.4817	2.5649	2.5649	2.4962	2.4962	3.8235	3.8235	4.3408	4.3408
C5	2.4555	1.5386	2.1680	2.1879		2.5190	2.8805	1.5342	1.1021	3.4860	1.1022	2.8190	3.2879	2.1757	3.8714	2.1910
C6	2.4555	1.5386	2.1680	2.1879	2.5190		1.5342	2.8805	3.4860	1.1021	2.8190	1.1022	2.1757	3.2879	2.1910	3.8714
C7	1.4289	2.5172	2.8110	3.4817	2.8805	1.5342		2.3596	3.8677	2.1712	3.3100	2.1565	1.1106	2.6317	1.0989	3.2788
C8	1.4289	2.5172	2.8110	3.4817	1.5342	2.8805	2.3596		2.1712	3.8677	2.1565	3.3100	2.6317	1.1106	3.2788	1.0989
H9	3.3966	2.1911	2.4829	2.5649	1.1021	3.4860	3.8677	2.1712		4.3420	1.7774	3.8422	4.0824	2.4882	4.9043	2.5479
H10	3.3966	2.1911	2.4829	2.5649	3.4860	1.1021	2.1712	3.8677	4.3420		3.8422	1.7774	2.4882	4.0824	2.5479	4.9043
H11	2.7338	2.1744	3.0788	2.4962	1.1022	2.8190	3.3100	2.1565	1.7774	3.8422		2.6725	3.9893	3.0769	4.1174	2.4788
H12	2.7338	2.1744	3.0788	2.4962	2.8190	1.1022	2.1565	3.3100	3.8422	1.7774	2.6725		3.0769	3.9893	2.4788	4.1174
H13	2.0855	2.8033	2.6434	3.8235	3.2879	2.1757	1.1106	2.6317	4.0824	2.4882	3.9893	3.0769		2.4124	1.7884	3.5993
H14	2.0855	2.8033	2.6434	3.8235	2.1757	3.2879	2.6317	1.1106	2.4882	4.0824	3.0769	3.9893	2.4124		3.5993	1.7884
H15	2.0252	3.4858	3.8293	4.3408	3.8714	2.1910	1.0989	3.2788	4.9043	2.5479	4.1174	2.4788	1.7884	3.5993		4.0443
H16	2.0252	3.4858	3.8293	4.3408	2.1910	3.8714	3.2788	1.0989	2.5479	4.9043	2.4788	4.1174	3.5993	1.7884	4.0443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.862	O1	C7	H13	109.628
O1	C7	H15	105.964	O1	C8	C5	111.862
O1	C8	H14	109.628	O1	C8	H16	105.964
C2	C5	C8	110.132	C2	C5	H9	111.140
C2	C5	H11	109.676	C2	C6	C7	110.132
C2	C6	H10	111.140	C2	C6	H12	109.676
H3	C2	H4	106.732	H3	C2	C5	109.029
H3	C2	C6	109.029	H4	C2	C5	110.966
H4	C2	C6	110.966	C5	C2	C6	110.028
C5	C8	H14	109.611	C5	C8	H16	111.667
C6	C7	H13	109.611	C6	C7	H15	111.667
C7	O1	C8	111.530	C7	C6	H10	109.908
C7	C6	H12	108.515	C8	C5	H9	109.908
C8	C5	H11	108.515	H9	C5	H11	107.393
H10	C6	H12	107.393	H13	C7	H15	107.977
H14	C8	H16	107.977

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

using model chemistry: B97D3/6-31G*

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	-0.448
2	C	-0.277
3	H	0.134
4	H	0.143
5	C	-0.281
6	C	-0.281
7	C	-0.043
8	C	-0.043
9	H	0.136
10	H	0.136
11	H	0.147
12	H	0.147
13	H	0.117
14	H	0.117
15	H	0.147
16	H	0.147

	x	y	z
x	7.565	0.097	0.000
y	0.097	8.125	0.000
z	0.000	0.000	9.129

<r²>	153.405
(<r²>)^1/2	12.386

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

using model chemistry: B97D3/6-31G*

States and conformations

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