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	hartrees
Energy at 0K	-271.431539
Energy at 298.15K	-271.444233
Nuclear repulsion energy	258.911458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	2992	67.83
2	A'	3017	2986	12.98
3	A'	3011	2980	37.06
4	A'	2968	2937	16.12
5	A'	2954	2924	23.29
6	A'	2870	2840	99.99
7	A'	1448	1433	3.33
8	A'	1434	1420	4.87
9	A'	1428	1413	7.21
10	A'	1369	1355	7.31
11	A'	1328	1315	0.57
12	A'	1285	1272	3.74
13	A'	1243	1230	5.89
14	A'	1137	1125	2.78
15	A'	1023	1013	6.85
16	A'	993	983	8.61
17	A'	872	863	17.85
18	A'	832	824	4.00
19	A'	814	805	2.20
20	A'	539	533	2.78
21	A'	424	419	1.17
22	A'	388	384	3.28
23	A'	245	242	2.51
24	A"	3018	2987	0.46
25	A"	3014	2983	80.19
26	A"	2968	2937	25.54
27	A"	2864	2834	23.07
28	A"	1432	1418	0.55
29	A"	1416	1401	1.24
30	A"	1344	1330	8.00
31	A"	1327	1313	0.68
32	A"	1302	1289	0.13
33	A"	1259	1246	7.28
34	A"	1182	1170	35.42
35	A"	1151	1139	0.01
36	A"	1086	1075	63.14
37	A"	1037	1026	18.09
38	A"	949	939	2.41
39	A"	869	860	0.34
40	A"	790	782	0.35
41	A"	447	442	0.01
42	A"	229	226	0.40

Atom	x (Å)	y (Å)	z (Å)
O1	-0.673	-1.269	0.000
C2	0.633	1.327	0.000
H3	1.711	1.077	0.000
H4	0.564	2.428	0.000
C5	-0.021	0.734	1.258
C6	-0.021	0.734	-1.258
C7	-0.021	-0.797	-1.175
C8	-0.021	-0.797	1.175
H9	0.506	1.057	2.173
H10	0.506	1.057	-2.173
H11	-1.066	1.084	1.339
H12	-1.066	1.084	-1.339
H13	1.029	-1.170	-1.203
H14	1.029	-1.170	1.203
H15	-0.562	-1.248	-2.024
H16	-0.562	-1.248	2.024

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9060	3.3446	3.8984	2.4535	2.4535	1.4241	1.4241	3.3946	3.3946	2.7364	2.7364	2.0860	2.0860	2.0270	2.0270
C2	2.9060		1.1071	1.1030	1.5372	1.5372	2.5141	2.5141	2.1932	2.1932	2.1769	2.1769	2.8000	2.8000	3.4861	3.4861
H3	3.3446	1.1071		1.7725	2.1684	2.1684	2.8095	2.8095	2.4847	2.4847	3.0834	3.0834	2.6383	2.6383	3.8296	3.8296
H4	3.8984	1.1030	1.7725		2.1899	2.1899	3.4820	3.4820	2.5697	2.5697	2.5013	2.5013	3.8222	3.8222	4.3445	4.3445
C5	2.4535	1.5372	2.1684	2.1899		2.5166	2.8749	1.5333	1.1041	3.4865	1.1050	2.8219	3.2840	2.1752	3.8719	2.1922
C6	2.4535	1.5372	2.1684	2.1899	2.5166		1.5333	2.8749	3.4865	1.1041	2.8219	1.1050	2.1752	3.2840	2.1922	3.8719
C7	1.4241	2.5141	2.8095	3.4820	2.8749	1.5333		2.3500	3.8633	2.1708	3.3097	2.1584	1.1147	2.6257	1.1026	3.2753
C8	1.4241	2.5141	2.8095	3.4820	1.5333	2.8749	2.3500		2.1708	3.8633	2.1584	3.3097	2.6257	1.1147	3.2753	1.1026
H9	3.3946	2.1932	2.4847	2.5697	1.1041	3.4865	3.8633	2.1708		4.3457	1.7796	3.8482	4.0778	2.4853	4.9057	2.5448
H10	3.3946	2.1932	2.4847	2.5697	3.4865	1.1041	2.1708	3.8633	4.3457		3.8482	1.7796	2.4853	4.0778	2.5448	4.9057
H11	2.7364	2.1769	3.0834	2.5013	1.1050	2.8219	3.3097	2.1584	1.7796	3.8482		2.6790	3.9917	3.0807	4.1238	2.4824
H12	2.7364	2.1769	3.0834	2.5013	2.8219	1.1050	2.1584	3.3097	3.8482	1.7796	2.6790		3.0807	3.9917	2.4824	4.1238
H13	2.0860	2.8000	2.6383	3.8222	3.2840	2.1752	1.1147	2.6257	4.0778	2.4853	3.9917	3.0807		2.4051	1.7917	3.5979
H14	2.0860	2.8000	2.6383	3.8222	2.1752	3.2840	2.6257	1.1147	2.4853	4.0778	3.0807	3.9917	2.4051		3.5979	1.7917
H15	2.0270	3.4861	3.8296	4.3445	3.8719	2.1922	1.1026	3.2753	4.9057	2.5448	4.1238	2.4824	1.7917	3.5979		4.0476
H16	2.0270	3.4861	3.8296	4.3445	2.1922	3.8719	3.2753	1.1026	2.5448	4.9057	2.4824	4.1238	3.5979	1.7917	4.0476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	112.073	O1	C7	H13	109.903
O1	C7	H15	105.985	O1	C8	C5	112.073
O1	C8	H14	109.903	O1	C8	H16	105.985
C2	C5	C8	109.929	C2	C5	H9	111.212
C2	C5	H11	109.874	C2	C6	C7	109.929
C2	C6	H10	111.212	C2	C6	H12	109.874
H3	C2	H4	106.644	H3	C2	C5	109.094
H3	C2	C6	109.094	H4	C2	C5	111.018
H4	C2	C6	111.018	C5	C2	C6	109.887
C5	C8	H14	109.448	C5	C8	H16	111.494
C6	C7	H13	109.448	C6	C7	H15	111.494
C7	O1	C8	111.197	C7	C6	H10	109.723
C7	C6	H12	108.706	C8	C5	H9	109.723
C8	C5	H11	108.706	H9	C5	H11	107.328
H10	C6	H12	107.328	H13	C7	H15	107.808
H14	C8	H16	107.808

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.204
2	C	-0.216
3	H	0.106
4	H	0.106
5	C	-0.218
6	C	-0.218
7	C	-0.098
8	C	-0.098
9	H	0.104
10	H	0.104
11	H	0.114
12	H	0.114
13	H	0.089
14	H	0.089
15	H	0.113
16	H	0.113

	x	y	z	Total
	0.802	0.951	0.000	1.245
CHELPG
AIM
ESP

	x	y	z
x	7.805	0.119	0.000
y	0.119	8.544	0.000
z	0.000	0.000	9.504

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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