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	hartrees
Energy at 0K	-270.349938
Energy at 298.15K	-270.359663
Nuclear repulsion energy	236.382126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3135	27.41
2	A	3118	3094	10.40
3	A	3062	3038	36.91
4	A	3020	2997	50.24
5	A	2980	2957	51.59
6	A	2966	2944	13.18
7	A	2960	2937	47.26
8	A	2924	2902	43.77
9	A	1649	1637	47.87
10	A	1504	1492	1.92
11	A	1494	1483	3.19
12	A	1488	1477	0.53
13	A	1399	1389	0.77
14	A	1365	1355	4.35
15	A	1352	1341	0.52
16	A	1340	1329	6.78
17	A	1267	1257	3.06
18	A	1244	1235	20.74
19	A	1214	1205	18.79
20	A	1183	1174	4.52
21	A	1093	1085	3.77
22	A	1055	1047	39.34
23	A	1017	1010	4.23
24	A	1009	1001	60.08
25	A	914	907	0.89
26	A	902	895	8.37
27	A	887	880	4.74
28	A	845	838	9.98
29	A	777	771	12.81
30	A	744	738	5.79
31	A	719	714	25.02
32	A	499	495	3.70
33	A	481	477	2.27
34	A	434	431	16.76
35	A	271	269	0.70
36	A	168	167	4.60

Atom	x (Å)	y (Å)	z (Å)
H1	1.727	1.832	-0.198
C2	0.930	1.097	-0.080
H3	-0.676	2.450	0.083
C4	-0.381	1.398	0.059
H5	-2.318	0.603	-0.506
H6	-1.864	0.242	1.163
C7	-1.459	0.325	0.134
H8	-0.796	-1.063	-1.428
H9	-1.557	-1.876	-0.039
C10	-0.886	-1.047	-0.327
H11	0.978	-2.208	-0.063
H12	0.453	-1.292	1.393
C13	0.508	-1.279	0.288
O14	1.472	-0.206	-0.106

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0907	2.4970	2.1674	4.2389	4.1571	3.5404	4.0326	4.9560	3.8905	4.1114	3.7299	3.3766	2.0562
C2	1.0907		2.1066	1.3523	3.3133	3.1759	2.5203	3.0764	3.8764	2.8208	3.3052	2.8460	2.4408	1.4109
H3	2.4970	2.1066		1.0930	2.5403	2.7299	2.2648	3.8261	4.4163	3.5275	4.9451	4.1217	3.9177	3.4206
C4	2.1674	1.3523	1.0930		2.1689	2.1808	1.5228	2.9052	3.4800	2.5264	3.8554	3.1155	2.8297	2.4556
H5	4.2389	3.3133	2.5403	2.1689		1.7675	1.1064	2.4380	2.6353	2.1930	4.3552	3.8573	3.4876	3.8959
H6	4.1571	3.1759	2.7299	2.1808	1.7675		1.1096	3.0920	2.4552	2.2007	3.9485	2.7890	2.9514	3.5973
C7	3.5404	2.5203	2.2648	1.5228	1.1064	1.1096		2.1925	2.2104	1.5577	3.5215	2.8034	2.5437	2.9885
H8	4.0326	3.0764	3.8261	2.9052	2.4380	3.0920	2.1925		1.7799	1.1045	2.5143	3.0934	2.1663	2.7617
H9	4.9560	3.8764	4.4163	3.4800	2.6353	2.4552	2.2104	1.7799		1.1046	2.5572	2.5365	2.1748	3.4593
C10	3.8905	2.8208	3.5275	2.5264	2.1930	2.2007	1.5577	1.1045	1.1046		2.2117	2.1933	1.5413	2.5129
H11	4.1114	3.3052	4.9451	3.8554	4.3552	3.9485	3.5215	2.5143	2.5572	2.2117		1.7986	1.0989	2.0625
H12	3.7299	2.8460	4.1217	3.1155	3.8573	2.7890	2.8034	3.0934	2.5365	2.1933	1.7986		1.1060	2.1119
C13	3.3766	2.4408	3.9177	2.8297	3.4876	2.9514	2.5437	2.1663	2.1748	1.5413	1.0989	1.1060		1.4948
O14	2.0562	1.4109	3.4206	2.4556	3.8959	3.5973	2.9885	2.7617	3.4593	2.5129	2.0625	2.1119	1.4948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.693	H1	C2	O14	109.903
C2	C4	H3	118.578	C2	C4	C7	122.352
C2	O14	C13	114.253	H3	C4	C7	119.035
C4	C2	O14	125.401	C4	C7	H5	110.153
C4	C7	H6	110.902	C4	C7	C10	110.192
H5	C7	H6	105.802	H5	C7	C10	109.644
H6	C7	C10	110.057	C7	C10	H8	109.714
C7	C10	H9	111.108	C7	C10	C13	110.332
H8	C10	H9	107.357	H8	C10	C13	108.803
H9	C10	C13	109.452	C10	C13	H11	112.721
C10	C13	H12	110.821	C10	C13	O14	111.713
H11	C13	H12	109.321	H11	C13	O14	104.309
H12	C13	O14	107.648

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

using model chemistry: BLYP/6-31G

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	0.118
2	C	0.104
3	H	0.093
4	C	-0.099
5	H	0.121
6	H	0.122
7	C	-0.249
8	H	0.135
9	H	0.114
10	C	-0.240
11	H	0.135
12	H	0.130
13	C	-0.020
14	O	-0.464

	x	y	z	Total
	-1.523	-0.510	0.332	1.640
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.095
(<r²>)^1/2	12.087

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

using model chemistry: BLYP/6-31G

States and conformations

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