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	hartrees
Energy at 0K	-269.813466
Energy at 298.15K	-269.823452
HF Energy	-268.896884
Nuclear repulsion energy	241.508837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3081	23.12
2	A	3220	3059	0.93
3	A	3167	3009	30.08
4	A	3149	2993	30.32
5	A	3113	2958	25.12
6	A	3087	2933	17.80
7	A	3062	2910	38.99
8	A	3056	2903	38.37
9	A	1702	1617	68.70
10	A	1524	1448	2.54
11	A	1508	1433	2.57
12	A	1492	1418	3.19
13	A	1441	1369	1.94
14	A	1412	1342	5.96
15	A	1388	1319	1.57
16	A	1358	1290	3.42
17	A	1321	1255	4.47
18	A	1290	1226	98.62
19	A	1269	1206	5.94
20	A	1226	1165	3.30
21	A	1120	1064	14.03
22	A	1112	1057	55.05
23	A	1086	1032	10.21
24	A	1046	994	3.03
25	A	963	915	14.33
26	A	934	887	2.61
27	A	927	881	16.17
28	A	900	856	0.88
29	A	867	824	5.02
30	A	769	731	9.48
31	A	744	707	19.34
32	A	511	486	6.73
33	A	492	467	1.96
34	A	449	426	14.24
35	A	293	278	0.58
36	A	186	177	3.14

Atom	x (Å)	y (Å)	z (Å)
H1	1.662	1.829	-0.200
C2	0.900	1.066	-0.084
H3	-0.689	2.398	0.114
C4	-0.405	1.352	0.072
H5	-2.299	0.546	-0.530
H6	-1.868	0.173	1.135
C7	-1.459	0.277	0.121
H8	-0.698	-1.034	-1.422
H9	-1.468	-1.900	-0.079
C10	-0.835	-1.044	-0.336
H11	1.009	-2.145	0.061
H12	0.434	-1.122	1.407
C13	0.533	-1.197	0.315
O14	1.440	-0.184	-0.127

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0855	2.4397	2.1395	4.1769	4.1221	3.5011	3.9069	4.8705	3.8096	4.0363	3.5785	3.2710	2.0267
C2	1.0855		2.0833	1.3452	3.2711	3.1536	2.4958	2.9584	3.7949	2.7431	3.2159	2.6886	2.3266	1.3618
H3	2.4397	2.0833		1.0851	2.5370	2.7176	2.2567	3.7604	4.3726	3.4748	4.8507	3.9153	3.8025	3.3553
C4	2.1395	1.3452	1.0851		2.1442	2.1586	1.5061	2.8305	3.4245	2.4682	3.7721	2.9340	2.7267	2.4088
H5	4.1769	3.2711	2.5370	2.1442		1.7598	1.0960	2.4199	2.6223	2.1698	4.3047	3.7422	3.4306	3.8303
H6	4.1221	3.1536	2.7176	2.1586	1.7598		1.0981	3.0605	2.4355	2.1706	3.8477	2.6554	2.8832	3.5586
C7	3.5011	2.4958	2.2567	1.5061	1.0960	1.0981		2.1637	2.1863	1.5310	3.4586	2.6826	2.4856	2.9459
H8	3.9069	2.9584	3.7604	2.8305	2.4199	3.0605	2.1637		1.7740	1.0953	2.5192	3.0490	2.1355	2.6400
H9	4.8705	3.7949	4.3726	3.4245	2.6223	2.4355	2.1863	1.7740		1.0949	2.4927	2.5361	2.1570	3.3768
C10	3.8096	2.7431	3.4748	2.4682	2.1698	2.1706	1.5310	1.0953	1.0949		2.1839	2.1576	1.5226	2.4411
H11	4.0363	3.2159	4.8507	3.7721	4.3047	3.8477	3.4586	2.5192	2.4927	2.1839		1.7862	1.0912	2.0170
H12	3.5785	2.6886	3.9153	2.9340	3.7422	2.6554	2.6826	3.0490	2.5361	2.1576	1.7862		1.0992	2.0611
C13	3.2710	2.3266	3.8025	2.7267	3.4306	2.8832	2.4856	2.1355	2.1570	1.5226	1.0912	1.0992		1.4300
O14	2.0267	1.3618	3.3553	2.4088	3.8303	3.5586	2.9459	2.6400	3.3768	2.4411	2.0170	2.0611	1.4300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.976	H1	C2	O14	111.320
C2	C4	H3	117.612	C2	C4	C7	122.063
C2	O14	C13	112.871	H3	C4	C7	120.256
C4	C2	O14	125.703	C4	C7	H5	109.974
C4	C7	H6	110.999	C4	C7	C10	108.715
H5	C7	H6	106.656	H5	C7	C10	110.276
H6	C7	C10	110.215	C7	C10	H8	109.835
C7	C10	H9	111.661	C7	C10	C13	108.973
H8	C10	H9	108.188	H8	C10	C13	108.206
H9	C10	C13	109.914	C10	C13	H11	112.293
C10	C13	H12	109.708	C10	C13	O14	111.499
H11	C13	H12	109.270	H11	C13	O14	105.473
H12	C13	O14	108.451

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)

using model chemistry: MP2/6-311G**

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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All results from a given calculation for C5H8O (2H-Pyran, 3,4-dihydro-)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)