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	hartrees
Energy at 0K	-270.641502
Energy at 298.15K	-270.651438
HF Energy	-270.641502
Nuclear repulsion energy	241.047555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3091	20.57
2	A	3180	3070	1.77
3	A	3107	2999	34.18
4	A	3081	2975	40.27
5	A	3048	2943	42.55
6	A	3036	2931	11.41
7	A	3008	2904	49.50
8	A	3002	2898	28.34
9	A	1703	1644	79.20
10	A	1510	1458	2.96
11	A	1495	1443	4.26
12	A	1484	1432	2.70
13	A	1433	1384	2.76
14	A	1401	1353	3.23
15	A	1373	1325	1.08
16	A	1359	1312	3.60
17	A	1304	1259	3.49
18	A	1274	1230	75.50
19	A	1253	1210	18.55
20	A	1215	1173	3.09
21	A	1109	1071	4.90
22	A	1093	1055	95.73
23	A	1059	1023	10.21
24	A	1041	1005	3.02
25	A	951	918	1.27
26	A	939	907	10.33
27	A	901	869	17.80
28	A	889	859	9.70
29	A	841	812	6.05
30	A	765	739	9.68
31	A	741	716	25.71
32	A	515	497	4.99
33	A	499	482	2.07
34	A	451	435	14.36
35	A	279	270	0.50
36	A	181	175	3.15

Atom	x (Å)	y (Å)	z (Å)
H1	2.075	1.297	-0.086
C2	1.182	0.760	-0.038
H3	-0.022	2.406	-0.329
C4	0.005	1.401	-0.046
H5	-2.120	1.247	-0.032
H6	-1.289	0.498	1.337
C7	-1.234	0.679	0.263
H8	-1.021	-0.603	-1.478
H9	-2.006	-1.310	-0.169
C10	-1.133	-0.696	-0.398
H11	0.276	-2.349	-0.133
H12	-0.019	-1.364	1.309
C13	0.117	-1.332	0.226
O14	1.313	-0.587	-0.058

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0435	2.3850	2.0735	4.1960	3.7389	3.3843	3.8905	4.8440	3.7901	4.0661	3.6626	3.2929	2.0324
C2	1.0435		2.0601	1.3406	3.3379	2.8397	2.4359	2.9640	3.8037	2.7586	3.2396	2.7874	2.3622	1.3535
H3	2.3850	2.0601		1.0441	2.4149	2.8322	2.1910	3.3724	4.2158	3.2956	4.7682	4.1108	3.7818	3.2887
C4	2.0735	1.3406	1.0441		2.1305	2.0981	1.4666	2.6687	3.3783	2.4120	3.7610	3.0798	2.7494	2.3804
H5	4.1960	3.3379	2.4149	2.1305		1.7686	1.0934	2.5934	2.5641	2.2101	4.3226	3.6103	3.4247	3.8930
H6	3.7389	2.8397	2.8322	2.0981	1.7686		1.0903	3.0351	2.4606	2.1120	3.5653	2.2540	2.5613	3.1453
C7	3.3843	2.4359	2.1910	1.4666	1.0934	1.0903		2.1736	2.1779	1.5295	3.4068	2.5972	2.4236	2.8628
H8	3.8905	2.9640	3.3724	2.6687	2.5934	3.0351	2.1736		1.7846	1.0900	2.5574	3.0580	2.1756	2.7327
H9	4.8440	3.8037	4.2158	3.3783	2.5641	2.4606	2.1779	1.7846		1.0917	2.5075	2.4773	2.1604	3.3994
C10	3.7901	2.7586	3.2956	2.4120	2.2101	2.1120	1.5295	1.0900	1.0917		2.1883	2.1453	1.5361	2.4728
H11	4.0661	3.2396	4.7682	3.7610	4.3226	3.5653	3.4068	2.5574	2.5075	2.1883		1.7702	1.0897	2.0461
H12	3.6626	2.7874	4.1108	3.0798	3.6103	2.2540	2.5972	3.0580	2.4773	2.1453	1.7702		1.0915	2.0609
C13	3.2929	2.3622	3.7818	2.7494	3.4247	2.5613	2.4236	2.1756	2.1604	1.5361	1.0897	1.0915		1.4375
O14	2.0324	1.3535	3.2887	2.3804	3.8930	3.1453	2.8628	2.7327	3.3994	2.4728	2.0461	2.0609	1.4375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.346	H1	C2	O14	115.368
C2	C4	H3	118.984	C2	C4	C7	120.318
C2	O14	C13	115.609	H3	C4	C7	120.603
C4	C2	O14	124.148	C4	C7	H5	111.824
C4	C7	H6	109.397	C4	C7	C10	107.210
H5	C7	H6	108.172	H5	C7	C10	113.800
H6	C7	C10	106.239	C7	C10	H8	111.043
C7	C10	H9	111.281	C7	C10	C13	104.482
H8	C10	H9	109.759	H8	C10	C13	110.739
H9	C10	C13	109.431	C10	C13	H11	111.771
C10	C13	H12	108.277	C10	C13	O14	112.482
H11	C13	H12	108.494	H11	C13	O14	107.320
H12	C13	O14	108.380

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

using model chemistry: B3LYP/TZVP

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	0.107
2	C	-0.007
3	H	0.128
4	C	-0.201
5	H	0.126
6	H	0.120
7	C	-0.197
8	H	0.129
9	H	0.127
10	C	-0.263
11	H	0.134
12	H	0.115
13	C	-0.095
14	O	-0.223

	x	y	z	Total
	-1.306	-0.562	0.291	1.451
CHELPG
AIM
ESP

	x	y	z
x	9.851	-0.283	-0.154
y	-0.283	9.444	-0.063
z	-0.154	-0.063	7.053

<r²>	141.755
(<r²>)^1/2	11.906

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

using model chemistry: B3LYP/TZVP

States and conformations

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