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	hartrees
Energy at 0K	-47.640695
Energy at 298.15K	-47.650910
Nuclear repulsion energy	129.895846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3447	3108	38.45
2	A	3387	3053	15.39
3	A	3344	3014	73.44
4	A	3293	2968	115.74
5	A	3258	2937	60.88
6	A	3242	2922	75.42
7	A	3233	2914	47.55
8	A	3206	2890	69.57
9	A	1839	1658	80.77
10	A	1653	1490	2.70
11	A	1638	1477	3.09
12	A	1627	1466	4.82
13	A	1547	1395	1.38
14	A	1526	1376	5.72
15	A	1508	1359	0.40
16	A	1482	1336	9.71
17	A	1396	1259	5.39
18	A	1376	1240	79.61
19	A	1361	1227	29.44
20	A	1316	1186	4.32
21	A	1217	1097	9.52
22	A	1189	1072	110.52
23	A	1162	1047	8.39
24	A	1119	1009	6.51
25	A	1089	982	0.27
26	A	1004	905	9.18
27	A	978	882	7.52
28	A	949	855	37.32
29	A	888	800	8.18
30	A	850	766	42.11
31	A	805	725	8.59
32	A	542	489	9.40
33	A	523	472	4.74
34	A	475	428	21.76
35	A	296	267	0.87
36	A	181	164	8.26

Atom	x (Å)	y (Å)	z (Å)
H1	1.867	1.691	-0.185
C2	1.029	1.026	-0.080
H3	-0.453	2.491	0.084
C4	-0.251	1.434	0.054
H5	-2.232	0.793	-0.491
H6	-1.797	0.398	1.155
C7	-1.411	0.447	0.135
H8	-0.860	-0.977	-1.415
H9	-1.663	-1.718	-0.035
C10	-0.944	-0.954	-0.330
H11	0.815	-2.236	-0.060
H12	0.377	-1.291	1.373
C13	0.429	-1.285	0.284
O14	1.423	-0.304	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0750	2.4689	2.1462	4.2074	4.1096	3.5200	4.0087	4.9099	3.8626	4.0682	3.6799	3.3387	2.0450
C2	1.0750		2.0912	1.3499	3.2955	3.1471	2.5166	3.0601	3.8445	2.8064	3.2693	2.8114	2.4151	1.3869
H3	2.4689	2.0912		1.0772	2.5259	2.7078	2.2578	3.8007	4.3816	3.5050	4.8972	4.0816	3.8832	3.3723
C4	2.1462	1.3499	1.0772		2.1530	2.1623	1.5251	2.8886	3.4553	2.5163	3.8236	3.0920	2.8119	2.4182
H5	4.2074	3.2955	2.5259	2.1530		1.7482	1.0896	2.4230	2.6152	2.1771	4.3185	3.8248	3.4642	3.8350
H6	4.1096	3.1471	2.7078	2.1623	1.7482		1.0920	3.0620	2.4318	2.1821	3.9037	2.7620	2.9232	3.5310
C7	3.5200	2.5166	2.2578	1.5251	1.0896	1.0920		2.1759	2.1866	1.5485	3.4917	2.7840	2.5309	2.9418
H8	4.0087	3.0601	3.8007	2.8886	2.4230	3.0620	2.1759		1.7605	1.0890	2.4953	3.0661	2.1547	2.7133
H9	4.9099	3.8445	4.3816	3.4553	2.6152	2.4318	2.1866	1.7605		1.0898	2.5317	2.5153	2.1599	3.3959
C10	3.8626	2.8064	3.5050	2.5163	2.1771	2.1821	1.5485	1.0890	1.0898		2.1930	2.1810	1.5394	2.4643
H11	4.0682	3.2693	4.8972	3.8236	4.3185	3.9037	3.4917	2.4953	2.5317	2.1930		1.7712	1.0829	2.0270
H12	3.6799	2.8114	4.0816	3.0920	3.8248	2.7620	2.7840	3.0661	2.5153	2.1810	1.7712		1.0898	2.0679
C13	3.3387	2.4151	3.8832	2.8119	3.4642	2.9232	2.5309	2.1547	2.1599	1.5394	1.0829	1.0898		1.4524
O14	2.0450	1.3869	3.3723	2.4182	3.8350	3.5310	2.9418	2.7133	3.3959	2.4643	2.0270	2.0679	1.4524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.134	H1	C2	O14	111.708
C2	C4	H3	118.565	C2	C4	C7	122.053
C2	O14	C13	116.534	H3	C4	C7	119.371
C4	C2	O14	124.155	C4	C7	H5	109.737
C4	C7	H6	110.333	C4	C7	C10	109.906
H5	C7	H6	106.526	H5	C7	C10	110.017
H6	C7	C10	110.269	C7	C10	H8	109.956
C7	C10	H9	110.750	C7	C10	C13	110.093
H8	C10	H9	107.798	H8	C10	C13	108.916
H9	C10	C13	109.276	C10	C13	H11	112.330
C10	C13	H12	110.936	C10	C13	O14	110.876
H11	C13	H12	109.211	H11	C13	O14	105.236
H12	C13	O14	108.014

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

using model chemistry: HF/CEP-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	H	0.213
2	C	-0.213
3	H	0.256
4	C	-0.221
5	H	0.113
6	H	0.093
7	C	-0.152
8	H	0.107
9	H	0.108
10	C	-0.116
11	H	0.165
12	H	0.112
13	C	-0.101
14	O	-0.364

	x	y	z	Total
	-2.000	-0.226	0.506	2.076
CHELPG
AIM
ESP

	x	y	z
x	8.640	-0.474	-0.243
y	-0.474	7.753	-0.015
z	-0.243	-0.015	5.538

<r²>	119.239
(<r²>)^1/2	10.920

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

using model chemistry: HF/CEP-31G

States and conformations

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