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	hartrees
Energy at 0K	-270.607153
Energy at 298.15K	-270.617068
Nuclear repulsion energy	240.877175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3088	32.60
2	A	3171	3064	4.79
3	A	3109	3004	43.45
4	A	3079	2975	52.26
5	A	3045	2942	55.14
6	A	3032	2930	13.00
7	A	3010	2908	54.48
8	A	2999	2898	36.83
9	A	1709	1652	74.32
10	A	1520	1469	2.77
11	A	1505	1454	3.31
12	A	1493	1443	3.08
13	A	1437	1389	2.49
14	A	1405	1358	3.64
15	A	1378	1331	1.30
16	A	1361	1315	4.31
17	A	1312	1268	3.94
18	A	1276	1233	80.71
19	A	1260	1217	14.42
20	A	1221	1180	3.96
21	A	1112	1075	4.71
22	A	1096	1059	92.18
23	A	1062	1026	8.90
24	A	1041	1006	2.71
25	A	943	911	9.29
26	A	938	906	3.15
27	A	904	873	19.51
28	A	892	862	6.39
29	A	843	815	5.39
30	A	765	739	6.61
31	A	740	715	25.92
32	A	513	496	5.86
33	A	497	480	2.07
34	A	450	435	15.51
35	A	280	271	0.52
36	A	181	175	3.26

Atom	x (Å)	y (Å)	z (Å)
H1	1.663	1.837	-0.193
C2	0.893	1.081	-0.080
H3	-0.704	2.405	0.091
C4	-0.404	1.363	0.061
H5	-2.302	0.541	-0.518
H6	-1.865	0.199	1.140
C7	-1.453	0.283	0.126
H8	-0.756	-1.081	-1.408
H9	-1.475	-1.900	-0.023
C10	-0.844	-1.056	-0.317
H11	1.028	-2.145	-0.030
H12	0.487	-1.217	1.385
C13	0.546	-1.220	0.289
O14	1.437	-0.169	-0.114

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0847	2.4501	2.1353	4.1837	4.1118	3.4965	3.9807	4.8830	3.8300	4.0357	3.6336	3.2899	2.0205
C2	1.0847		2.0816	1.3350	3.2699	3.1427	2.4870	3.0266	3.8080	2.7642	3.2290	2.7558	2.3558	1.3635
H3	2.4501	2.0816		1.0846	2.5297	2.7054	2.2508	3.7954	4.3756	3.4877	4.8697	4.0270	3.8394	3.3542
C4	2.1353	1.3350	1.0846		2.1479	2.1579	1.5073	2.8738	3.4360	2.4876	3.7899	3.0342	2.7615	2.4014
H5	4.1837	3.2699	2.5297	2.1479		1.7488	1.0959	2.4112	2.6247	2.1713	4.3053	3.8066	3.4439	3.8269
H6	4.1118	3.1427	2.7054	2.1579	1.7488		1.0984	3.0601	2.4316	2.1773	3.9025	2.7563	2.9242	3.5511
C7	3.4965	2.4870	2.2508	1.5073	1.0959	1.0984		2.1682	2.1887	1.5362	3.4747	2.7571	2.5064	2.9350
H8	3.9807	3.0266	3.7954	2.8738	2.4112	3.0601	2.1682		1.7624	1.0949	2.4922	3.0603	2.1433	2.7051
H9	4.8830	3.8080	4.3756	3.4360	2.6247	2.4316	2.1887	1.7624		1.0945	2.5144	2.5096	2.1552	3.3889
C10	3.8300	2.7642	3.4877	2.4876	2.1713	2.1773	1.5362	1.0949	1.0945		2.1844	2.1668	1.5252	2.4557
H11	4.0357	3.2290	4.8697	3.7899	4.3053	3.9025	3.4747	2.4922	2.5144	2.1844		1.7762	1.0906	2.0194
H12	3.6336	2.7558	4.0270	3.0342	3.8066	2.7563	2.7571	3.0603	2.5096	2.1668	1.7762		1.0979	2.0608
C13	3.2899	2.3558	3.8394	2.7615	3.4439	2.9242	2.5064	2.1433	2.1552	1.5252	1.0906	1.0979		1.4350
O14	2.0205	1.3635	3.3542	2.4014	3.8269	3.5511	2.9350	2.7051	3.3889	2.4557	2.0194	2.0608	1.4350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.559	H1	C2	O14	110.725
C2	C4	H3	118.335	C2	C4	C7	121.972
C2	O14	C13	114.639	H3	C4	C7	119.651
C4	C2	O14	125.714	C4	C7	H5	110.195
C4	C7	H6	110.844	C4	C7	C10	109.641
H5	C7	H6	105.688	H5	C7	C10	110.045
H6	C7	C10	110.369	C7	C10	H8	109.853
C7	C10	H9	111.510	C7	C10	C13	109.909
H8	C10	H9	107.218	H8	C10	C13	108.662
H9	C10	C13	109.612	C10	C13	H11	112.177
C10	C13	H12	110.329	C10	C13	O14	112.073
H11	C13	H12	108.507	H11	C13	O14	105.367
H12	C13	O14	108.164

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.201	0.128
2	C	0.010	0.080
3	H	0.189	0.157
4	C	-0.282	-0.472
5	H	0.214	-0.032
6	H	0.209	-0.024
7	C	-0.403	0.300
8	H	0.218	0.067
9	H	0.207	-0.004
10	C	-0.458	-0.145
11	H	0.210	0.000
12	H	0.201	-0.001
13	C	-0.203	0.309
14	O	-0.314	-0.365

	x	y	z	Total
	-1.141	-0.543	0.273	1.292
CHELPG
AIM
ESP	-1.118	-0.520	0.299	1.269

	x	y	z
x	9.292	-0.266	-0.178
y	-0.266	8.960	-0.083
z	-0.178	-0.083	6.281

<r²>	141.784
(<r²>)^1/2	11.907

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

using model chemistry: B3LYP/6-311G*

States and conformations

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