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	hartrees
Energy at 0K	-270.429179
Energy at 298.15K	-270.438920
Nuclear repulsion energy	238.249441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3121	28.46
2	A	3094	3099	3.65
3	A	3018	3023	40.17
4	A	2999	3004	42.93
5	A	2962	2966	49.12
6	A	2948	2953	14.50
7	A	2915	2919	61.88
8	A	2908	2912	31.91
9	A	1648	1650	66.96
10	A	1433	1435	1.38
11	A	1419	1421	2.39
12	A	1408	1410	0.98
13	A	1374	1376	3.22
14	A	1343	1345	6.02
15	A	1318	1320	2.05
16	A	1299	1301	4.06
17	A	1249	1251	2.41
18	A	1218	1220	49.09
19	A	1203	1205	23.89
20	A	1162	1164	4.17
21	A	1063	1065	3.43
22	A	1046	1048	67.24
23	A	1023	1025	23.90
24	A	1002	1004	2.38
25	A	912	913	6.05
26	A	893	895	0.70
27	A	869	871	15.89
28	A	854	855	3.59
29	A	811	812	8.85
30	A	735	736	2.53
31	A	712	713	19.02
32	A	495	496	3.54
33	A	480	481	1.54
34	A	432	433	12.04
35	A	276	276	0.43
36	A	177	178	2.16

Atom	x (Å)	y (Å)	z (Å)
H1	1.659	1.878	-0.200
C2	0.889	1.102	-0.081
H3	-0.747	2.422	0.089
C4	-0.430	1.370	0.062
H5	-2.337	0.516	-0.523
H6	-1.887	0.172	1.157
C7	-1.470	0.267	0.127
H8	-0.746	-1.095	-1.430
H9	-1.466	-1.939	-0.027
C10	-0.838	-1.073	-0.323
H11	1.063	-2.156	-0.033
H12	0.499	-1.224	1.404
C13	0.562	-1.224	0.291
O14	1.461	-0.153	-0.112

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0998	2.4835	2.1655	4.2339	4.1618	3.5348	4.0166	4.9363	3.8681	4.0818	3.6803	3.3270	2.0428
C2	1.0998		2.1088	1.3530	3.3081	3.1779	2.5111	3.0523	3.8466	2.7881	3.2636	2.7874	2.3784	1.3799
H3	2.4835	2.1088		1.0993	2.5565	2.7383	2.2736	3.8309	4.4215	3.5206	4.9248	4.0714	3.8795	3.3982
C4	2.1655	1.3530	1.0993		2.1700	2.1805	1.5178	2.8984	3.4686	2.5068	3.8305	3.0647	2.7868	2.4342
H5	4.2339	3.3081	2.5565	2.1700		1.7729	1.1117	2.4390	2.6519	2.1935	4.3522	3.8449	3.4782	3.8785
H6	4.1618	3.1779	2.7383	2.1805	1.7729		1.1148	3.0980	2.4568	2.2001	3.9421	2.7753	2.9493	3.5948
C7	3.5348	2.5111	2.2736	1.5178	1.1117	1.1148		2.1914	2.2112	1.5484	3.5093	2.7805	2.5262	2.9709
H8	4.0166	3.0523	3.8309	2.8984	2.4390	3.0980	2.1914		1.7888	1.1106	2.5195	3.0973	2.1651	2.7375
H9	4.9363	3.8466	4.4215	3.4686	2.6519	2.4568	2.2112	1.7888		1.1098	2.5384	2.5332	2.1740	3.4301
C10	3.8681	2.7881	3.5206	2.5068	2.1935	2.2001	1.5484	1.1106	1.1098		2.2075	2.1892	1.5369	2.4858
H11	4.0818	3.2636	4.9248	3.8305	4.3522	3.9421	3.5093	2.5195	2.5384	2.2075		1.8033	1.1066	2.0441
H12	3.6803	2.7874	4.0714	3.0647	3.8449	2.7753	2.7805	3.0973	2.5332	2.1892	1.8033		1.1147	2.0906
C13	3.3270	2.3784	3.8795	2.7868	3.4782	2.9493	2.5262	2.1651	2.1740	1.5369	1.1066	1.1147		1.4551
O14	2.0428	1.3799	3.3982	2.4342	3.8785	3.5948	2.9709	2.7375	3.4301	2.4858	2.0441	2.0906	1.4551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.652	H1	C2	O14	110.425
C2	C4	H3	118.254	C2	C4	C7	121.919
C2	O14	C13	114.031	H3	C4	C7	119.778
C4	C2	O14	125.921	C4	C7	H5	110.275
C4	C7	H6	110.916	C4	C7	C10	109.683
H5	C7	H6	105.549	H5	C7	C10	110.007
H6	C7	C10	110.345	C7	C10	H8	109.914
C7	C10	H9	111.519	C7	C10	C13	109.933
H8	C10	H9	107.341	H8	C10	C13	108.661
H9	C10	C13	109.397	C10	C13	H11	112.222
C10	C13	H12	110.291	C10	C13	O14	112.339
H11	C13	H12	108.546	H11	C13	O14	105.051
H12	C13	O14	108.154

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

using model chemistry: BLYP/cc-pVDZ

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	-0.028
2	C	0.141
3	H	-0.047
4	C	-0.080
5	H	-0.001
6	H	0.005
7	C	0.065
8	H	0.008
9	H	-0.012
10	C	0.003
11	H	-0.000
12	H	0.004
13	C	0.170
14	O	-0.227

	x	y	z	Total
	-0.977	-0.641	0.227	1.190
CHELPG
AIM
ESP

	x	y	z
x	9.648	-0.235	-0.217
y	-0.235	9.447	-0.116
z	-0.217	-0.116	6.268

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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