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	hartrees
Energy at 0K	-270.114368
Energy at 298.15K	-270.127628
Nuclear repulsion energy	261.884019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	2936	44.91
2	A'	3199	2911	112.70
3	A'	3189	2902	66.27
4	A'	3154	2870	17.71
5	A'	3138	2856	30.10
6	A'	3109	2829	103.97
7	A'	1645	1497	2.44
8	A'	1621	1476	4.97
9	A'	1607	1462	4.60
10	A'	1557	1417	12.09
11	A'	1509	1373	0.82
12	A'	1443	1313	7.24
13	A'	1387	1262	5.50
14	A'	1288	1172	3.87
15	A'	1140	1038	9.07
16	A'	1097	998	15.74
17	A'	960	874	22.50
18	A'	934	850	4.06
19	A'	878	799	1.33
20	A'	611	556	4.96
21	A'	466	424	1.96
22	A'	422	384	5.10
23	A'	262	238	4.49
24	A"	3222	2932	81.32
25	A"	3190	2903	56.01
26	A"	3153	2870	33.80
27	A"	3099	2820	17.90
28	A"	1629	1483	0.23
29	A"	1600	1456	1.98
30	A"	1522	1385	9.64
31	A"	1505	1369	0.78
32	A"	1474	1342	0.09
33	A"	1409	1282	15.62
34	A"	1347	1226	70.68
35	A"	1292	1176	0.38
36	A"	1237	1126	85.82
37	A"	1132	1030	5.66
38	A"	1061	965	2.70
39	A"	942	857	1.32
40	A"	888	808	1.37
41	A"	499	454	0.00
42	A"	253	230	0.32

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.403	0.000
C2	0.053	-1.458	0.000
H3	-0.996	-1.746	0.000
H4	0.629	-2.376	0.000
C5	0.350	-0.634	1.252
C6	0.350	-0.634	-1.252
C7	-0.342	0.719	-1.171
C8	-0.342	0.719	1.171
H9	0.027	-1.156	2.146
H10	0.027	-1.156	-2.146
H11	1.421	-0.474	1.339
H12	1.421	-0.474	-1.339
H13	-1.423	0.587	-1.217
H14	-1.423	0.587	1.217
H15	-0.052	1.355	-1.996
H16	-0.052	1.355	1.996

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8609	3.3024	3.8307	2.4158	2.4158	1.3979	1.3979	3.3398	3.3398	2.7083	2.7083	2.0427	2.0427	1.9970	1.9970
C2	2.8609		1.0876	1.0840	1.5280	1.5280	2.5029	2.5029	2.1674	2.1674	2.1524	2.1524	2.8001	2.8001	3.4505	3.4505
H3	3.3024	1.0876		1.7427	2.1487	2.1487	2.8063	2.8063	2.4497	2.4497	3.0418	3.0418	2.6657	2.6657	3.8065	3.8065
H4	3.8307	1.0840	1.7427		2.1635	2.1635	3.4485	3.4485	2.5410	2.5410	2.4572	2.4572	3.8041	3.8041	4.2858	4.2858
C5	2.4158	1.5280	2.1487	2.1635		2.5035	2.8595	1.5216	1.0851	3.4531	1.0859	2.8079	3.2758	2.1533	3.8293	2.1611
C6	2.4158	1.5280	2.1487	2.1635	2.5035		1.5216	2.8595	3.4531	1.0851	2.8079	1.0859	2.1533	3.2758	2.1611	3.8293
C7	1.3979	2.5029	2.8063	3.4485	2.8595	1.5216		2.3412	3.8280	2.1457	3.2907	2.1351	1.0908	2.6246	1.0811	3.2425
C8	1.3979	2.5029	2.8063	3.4485	1.5216	2.8595	2.3412		2.1457	3.8280	2.1351	3.2907	2.6246	1.0908	3.2425	1.0811
H9	3.3398	2.1674	2.4497	2.5410	1.0851	3.4531	3.8280	2.1457		4.2924	1.7490	3.8151	4.0562	2.4505	4.8443	2.5168
H10	3.3398	2.1674	2.4497	2.5410	3.4531	1.0851	2.1457	3.8280	4.2924		3.8151	1.7490	2.4505	4.0562	2.5168	4.8443
H11	2.7083	2.1524	3.0418	2.4572	1.0859	2.8079	3.2907	2.1351	1.7490	3.8151		2.6782	3.9686	3.0382	4.0790	2.4388
H12	2.7083	2.1524	3.0418	2.4572	2.8079	1.0859	2.1351	3.2907	3.8151	1.7490	2.6782		3.0382	3.9686	2.4388	4.0790
H13	2.0427	2.8001	2.6657	3.8041	3.2758	2.1533	1.0908	2.6246	4.0562	2.4505	3.9686	3.0382		2.4341	1.7538	3.5766
H14	2.0427	2.8001	2.6657	3.8041	2.1533	3.2758	2.6246	1.0908	2.4505	4.0562	3.0382	3.9686	2.4341		3.5766	1.7538
H15	1.9970	3.4505	3.8065	4.2858	3.8293	2.1611	1.0811	3.2425	4.8443	2.5168	4.0790	2.4388	1.7538	3.5766		3.9915
H16	1.9970	3.4505	3.8065	4.2858	2.1611	3.8293	3.2425	1.0811	2.5168	4.8443	2.4388	4.0790	3.5766	1.7538	3.9915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.610	O1	C7	H13	109.707
O1	C7	H15	106.629	O1	C8	C5	111.610
O1	C8	H14	109.707	O1	C8	H16	106.629
C2	C5	C8	110.318	C2	C5	H9	110.947
C2	C5	H11	109.705	C2	C6	C7	110.318
C2	C6	H10	110.947	C2	C6	H12	109.705
H3	C2	H4	106.734	H3	C2	C5	109.318
H3	C2	C6	109.318	H4	C2	C5	110.693
H4	C2	C6	110.693	C5	C2	C6	110.013
C5	C8	H14	109.933	C5	C8	H16	111.136
C6	C7	H13	109.933	C6	C7	H15	111.136
C7	O1	C8	113.731	C7	C6	H10	109.666
C7	C6	H12	108.790	C8	C5	H9	109.666
C8	C5	H11	108.790	H9	C5	H11	107.344
H10	C6	H12	107.344	H13	C7	H15	107.700
H14	C8	H16	107.700

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

using model chemistry: HF/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	CHELPG	ESP
1	O	-0.374	-0.480	-0.445
2	C	-0.209	0.119	0.106
3	H	0.094	-0.018	-0.004
4	H	0.112	-0.028	-0.024
5	C	-0.195	-0.070	-0.088
6	C	-0.195	-0.070	-0.088
7	C	0.023	0.241	0.168
8	C	0.023	0.241	0.168
9	H	0.103	-0.009	0.003
10	H	0.103	-0.009	0.003
11	H	0.093	0.034	0.048
12	H	0.093	0.034	0.048
13	H	0.059	-0.008	0.015
14	H	0.059	-0.008	0.015
15	H	0.106	0.016	0.038
16	H	0.106	0.016	0.038

	x	y	z	Total
	-0.420	-1.431	0.000	1.492
CHELPG
AIM
ESP	-0.446	-1.416	0.000	1.485

	x	y	z
x	7.794	-0.216	0.000
y	-0.216	8.328	0.000
z	0.000	0.000	9.171

<r²>	151.085
(<r²>)^1/2	12.292

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

using model chemistry: HF/cc-pVTZ

States and conformations

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