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	hartrees
Energy at 0K	-268.933388
Energy at 298.15K	-268.943669
HF Energy	-268.933388
Nuclear repulsion energy	243.232423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3035	22.90
2	A	3325	3008	3.79
3	A	3243	2933	50.86
4	A	3210	2903	68.32
5	A	3185	2881	53.02
6	A	3165	2863	17.28
7	A	3149	2848	52.04
8	A	3143	2843	33.67
9	A	1848	1672	105.21
10	A	1638	1482	1.83
11	A	1618	1464	2.60
12	A	1602	1449	2.60
13	A	1559	1410	4.43
14	A	1526	1380	7.63
15	A	1498	1355	1.30
16	A	1474	1333	4.70
17	A	1410	1276	8.98
18	A	1385	1253	128.45
19	A	1359	1229	6.26
20	A	1315	1190	2.32
21	A	1208	1092	12.41
22	A	1200	1086	90.62
23	A	1135	1026	17.27
24	A	1122	1015	3.48
25	A	1090	986	0.51
26	A	1011	915	25.23
27	A	969	877	10.96
28	A	964	872	12.10
29	A	901	815	3.37
30	A	841	761	28.33
31	A	806	730	8.92
32	A	551	499	7.27
33	A	533	482	2.78
34	A	486	439	12.28
35	A	301	273	0.62
36	A	196	177	3.41

Atom	x (Å)	y (Å)	z (Å)
H1	1.732	1.743	-0.173
C2	0.940	1.026	-0.077
H3	-0.562	2.418	0.094
C4	-0.324	1.373	0.056
H5	-2.250	0.651	-0.517
H6	-1.831	0.297	1.131
C7	-1.428	0.352	0.123
H8	-0.810	-1.048	-1.391
H9	-1.550	-1.812	-0.003
C10	-0.889	-1.010	-0.310
H11	0.915	-2.174	-0.029
H12	0.434	-1.228	1.372
C13	0.490	-1.233	0.287
O14	1.399	-0.237	-0.119

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0722	2.4060	2.1017	4.1437	4.0604	3.4655	3.9670	4.8413	3.8036	4.0040	3.5918	3.2577	2.0084
C2	1.0722		2.0551	1.3178	3.2428	3.1100	2.4708	3.0157	3.7765	2.7472	3.2009	2.7275	2.3325	1.3445
H3	2.4060	2.0551		1.0727	2.5196	2.6807	2.2405	3.7795	4.3451	3.4678	4.8256	3.9900	3.8046	3.3075
C4	2.1017	1.3178	1.0727		2.1355	2.1411	1.5051	2.8622	3.4131	2.4764	3.7582	3.0120	2.7399	2.3646
H5	4.1437	3.2428	2.5196	2.1355		1.7374	1.0843	2.3928	2.6119	2.1582	4.2711	3.7824	3.4213	3.7770
H6	4.0604	3.1100	2.6807	2.1411	1.7374		1.0866	3.0354	2.4108	2.1620	3.8719	2.7409	2.9050	3.5045
C7	3.4655	2.4708	2.2405	1.5051	1.0843	1.0866		2.1535	2.1713	1.5284	3.4494	2.7431	2.4938	2.8983
H8	3.9670	3.0157	3.7795	2.8622	2.3928	3.0354	2.1535		1.7489	1.0846	2.4705	3.0360	2.1308	2.6752
H9	4.8413	3.7765	4.3451	3.4131	2.6119	2.4108	2.1713	1.7489		1.0837	2.4918	2.4833	2.1399	3.3453
C10	3.8036	2.7472	3.4678	2.4764	2.1582	2.1620	1.5284	1.0846	1.0837		2.1651	2.1510	1.5185	2.4224
H11	4.0040	3.2009	4.8256	3.7582	4.2711	3.8719	3.4494	2.4705	2.4918	2.1651		1.7573	1.0797	1.9988
H12	3.5918	2.7275	3.9900	3.0120	3.7824	2.7409	2.7431	3.0360	2.4833	2.1510	1.7573		1.0868	2.0344
C13	3.2577	2.3325	3.8046	2.7399	3.4213	2.9050	2.4938	2.1308	2.1399	1.5185	1.0797	1.0868		1.4087
O14	2.0084	1.3445	3.3075	2.3646	3.7770	3.5045	2.8983	2.6752	3.3453	2.4224	1.9988	2.0344	1.4087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.793	H1	C2	O14	111.922
C2	C4	H3	118.197	C2	C4	C7	122.012
C2	O14	C13	115.796	H3	C4	C7	119.777
C4	C2	O14	125.283	C4	C7	H5	110.054
C4	C7	H6	110.367	C4	C7	C10	109.435
H5	C7	H6	106.326	H5	C7	C10	110.230
H6	C7	C10	110.393	C7	C10	H8	109.837
C7	C10	H9	111.314	C7	C10	C13	109.864
H8	C10	H9	107.521	H8	C10	C13	108.738
H9	C10	C13	109.502	C10	C13	H11	111.768
C10	C13	H12	110.200	C10	C13	O14	111.639
H11	C13	H12	108.406	H11	C13	O14	106.130
H12	C13	O14	108.534

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

using model chemistry: HF/daug-cc-pVTZ

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	0.736
2	C	-0.846
3	H	0.476
4	C	-0.736
5	H	0.209
6	H	0.349
7	C	-0.463
8	H	0.462
9	H	0.293
10	C	-0.659
11	H	0.528
12	H	0.625
13	C	-0.587
14	O	-0.388

	x	y	z	Total
	-1.257	-0.466	0.321	1.379
CHELPG
AIM
ESP

	x	y	z
x	9.642	-0.216	-0.107
y	-0.216	9.142	-0.029
z	-0.107	-0.029	7.220

<r²>	139.677
(<r²>)^1/2	11.819

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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