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	hartrees
Energy at 0K	-267.007367
Energy at 298.15K	-267.016705
Nuclear repulsion energy	233.644107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3358	3107	4.65
2	A	3347	3097	3.22
3	A	3319	3070	3.36
4	A	3297	3051	5.89
5	A	3295	3048	1.65
6	A	3239	2996	2.13
7	A	3200	2960	8.71
8	A	3173	2936	13.53
9	A	1754	1622	41.13
10	A	1624	1502	0.78
11	A	1609	1488	1.00
12	A	1593	1473	1.32
13	A	1480	1369	1.54
14	A	1443	1335	7.77
15	A	1432	1325	3.16
16	A	1390	1286	13.08
17	A	1328	1229	1.58
18	A	1297	1200	8.47
19	A	1272	1177	13.39
20	A	1222	1131	5.39
21	A	1138	1053	6.54
22	A	1117	1033	30.78
23	A	1093	1011	3.96
24	A	1040	962	2.43
25	A	951	880	2.14
26	A	931	861	0.34
27	A	922	853	4.87
28	A	916	847	0.85
29	A	845	782	0.67
30	A	761	704	0.64
31	A	707	654	14.78
32	A	507	469	0.55
33	A	485	449	0.87
34	A	420	389	9.41
35	A	258	238	0.38
36	A	176	163	1.56

Atom	x (Å)	y (Å)	z (Å)
H1	1.636	1.933	-0.202
C2	0.882	1.128	-0.075
H3	-0.799	2.431	0.071
C4	-0.450	1.384	0.057
H5	-2.378	0.507	-0.507
H6	-1.893	0.149	1.178
C7	-1.504	0.261	0.138
H8	-0.771	-1.103	-1.446
H9	-1.480	-1.963	-0.032
C10	-0.860	-1.093	-0.338
H11	1.067	-2.185	-0.035
H12	0.492	-1.249	1.413
C13	0.574	-1.238	0.295
O14	1.534	-0.146	-0.112

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.1107	2.5002	2.1728	4.2710	4.1882	3.5737	4.0700	4.9924	3.9253	4.1606	3.7478	3.3815	2.0838
C2	1.1107		2.1316	1.3628	3.3462	3.1979	2.5471	3.0967	3.8906	2.8347	3.3184	2.8319	2.4150	1.4318
H3	2.5002	2.1316		1.1035	2.5558	2.7626	2.2834	3.8466	4.4483	3.5489	4.9803	4.1252	3.9247	3.4810
C4	2.1728	1.3628	1.1035		2.1917	2.2056	1.5424	2.9239	3.5036	2.5422	3.8797	3.1091	2.8260	2.5115
H5	4.2710	3.3462	2.5558	2.1917		1.7892	1.1136	2.4608	2.6706	2.2121	4.3975	3.8742	3.5219	3.9855
H6	4.1882	3.1979	2.7626	2.2056	1.7892		1.1162	3.1160	2.4686	2.2157	3.9597	2.7749	2.9648	3.6734
C7	3.5737	2.5471	2.2834	1.5424	1.1136	1.1162		2.2145	2.2304	1.5730	3.5526	2.8093	2.5671	3.0749
H8	4.0700	3.0967	3.8466	2.9239	2.4608	3.1160	2.2145		1.8005	1.1111	2.5577	3.1293	2.2044	2.8300
H9	4.9924	3.8906	4.4483	3.5036	2.6706	2.4686	2.2304	1.8005		1.1117	2.5573	2.5473	2.2029	3.5205
C10	3.9253	2.8347	3.5489	2.5422	2.2121	2.2157	1.5730	1.1111	1.1117		2.2355	2.2182	1.5743	2.5841
H11	4.1606	3.3184	4.9803	3.8797	4.3975	3.9597	3.5526	2.5577	2.5573	2.2355		1.8172	1.1170	2.0930
H12	3.7478	2.8319	4.1252	3.1091	3.8742	2.7749	2.8093	3.1293	2.5473	2.2182	1.8172		1.1212	2.1516
C13	3.3815	2.4150	3.9247	2.8260	3.5219	2.9648	2.5671	2.2044	2.2029	1.5743	1.1170	1.1212		1.5101
O14	2.0838	1.4318	3.4810	2.5115	3.9855	3.6734	3.0749	2.8300	3.5205	2.5841	2.0930	2.1516	1.5101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.580	H1	C2	O14	109.439
C2	C4	H3	119.231	C2	C4	C7	122.376
C2	O14	C13	110.322	H3	C4	C7	118.358
C4	C2	O14	127.962	C4	C7	H5	110.163
C4	C7	H6	111.101	C4	C7	C10	109.366
H5	C7	H6	106.721	H5	C7	C10	109.666
H6	C7	C10	109.787	C7	C10	H8	109.995
C7	C10	H9	111.192	C7	C10	C13	109.302
H8	C10	H9	108.197	H8	C10	C13	109.134
H9	C10	C13	108.984	C10	C13	H11	111.191
C10	C13	H12	109.617	C10	C13	O14	113.803
H11	C13	H12	108.568	H11	C13	O14	104.638
H12	C13	O14	108.808

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

using model chemistry: BLYP/STO-3G

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	0.076
2	C	-0.018
3	H	0.067
4	C	-0.122
5	H	0.074
6	H	0.070
7	C	-0.134
8	H	0.077
9	H	0.075
10	C	-0.133
11	H	0.082
12	H	0.076
13	C	-0.047
14	O	-0.143

	x	y	z	Total
	-0.810	-0.733	0.227	1.115
CHELPG
AIM
ESP

	x	y	z
x	5.629	-0.297	-0.234
y	-0.297	5.665	-0.142
z	-0.234	-0.142	2.857

<r²>	147.254
(<r²>)^1/2	12.135

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

using model chemistry: BLYP/STO-3G

States and conformations

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