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	hartrees
Energy at 0K	-270.340974
Energy at 298.15K	-270.350897
Nuclear repulsion energy	240.065857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3117	21.37
2	A	3229	3079	6.14
3	A	3170	3023	29.71
4	A	3135	2990	36.16
5	A	3094	2951	38.51
6	A	3077	2934	12.78
7	A	3058	2917	40.76
8	A	3038	2897	36.10
9	A	1738	1657	54.50
10	A	1539	1468	4.23
11	A	1527	1456	5.21
12	A	1520	1450	3.06
13	A	1442	1375	1.45
14	A	1409	1344	2.66
15	A	1392	1327	0.11
16	A	1381	1317	6.42
17	A	1309	1249	3.17
18	A	1290	1230	44.31
19	A	1265	1206	25.37
20	A	1224	1167	4.18
21	A	1126	1074	4.77
22	A	1107	1056	65.43
23	A	1091	1040	27.38
24	A	1054	1005	3.63
25	A	980	934	0.30
26	A	954	910	7.93
27	A	913	870	8.77
28	A	899	857	12.50
29	A	847	808	10.74
30	A	776	740	17.38
31	A	749	715	17.97
32	A	510	487	7.93
33	A	489	467	2.98
34	A	450	429	16.61
35	A	278	265	0.74
36	A	173	165	5.81

Atom	x (Å)	y (Å)	z (Å)
H1	1.671	1.840	-0.207
C2	0.899	1.094	-0.084
H3	-0.713	2.405	0.090
C4	-0.402	1.367	0.063
H5	-2.306	0.551	-0.493
H6	-1.837	0.185	1.157
C7	-1.447	0.286	0.135
H8	-0.728	-1.032	-1.425
H9	-1.494	-1.888	-0.085
C10	-0.844	-1.045	-0.336
H11	1.007	-2.165	-0.017
H12	0.450	-1.224	1.390
C13	0.526	-1.239	0.296
O14	1.445	-0.180	-0.107

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0813	2.4676	2.1438	4.1906	4.1117	3.5006	3.9352	4.8926	3.8298	4.0646	3.6649	3.3238	2.0359
C2	1.0813		2.0848	1.3376	3.2758	3.1384	2.4903	2.9932	3.8234	2.7702	3.2613	2.7833	2.3929	1.3865
H3	2.4676	2.0848		1.0836	2.5130	2.7075	2.2431	3.7557	4.3673	3.4783	4.8841	4.0264	3.8546	3.3732
C4	2.1438	1.3376	1.0836		2.1445	2.1567	1.5050	2.8416	3.4369	2.4843	3.8039	3.0333	2.7767	2.4159
H5	4.1906	3.2758	2.5130	2.1445		1.7537	1.0961	2.4218	2.6027	2.1695	4.3103	3.7803	3.4422	3.8410
H6	4.1117	3.1384	2.7075	2.1567	1.7537		1.0990	3.0623	2.4408	2.1740	3.8716	2.6961	2.8904	3.5357
C7	3.5006	2.4903	2.2431	1.5050	1.0961	1.0990		2.1645	2.1857	1.5346	3.4716	2.7303	2.4992	2.9391
H8	3.9352	2.9932	3.7557	2.8416	2.4218	3.0623	2.1645		1.7658	1.0953	2.5051	3.0576	2.1395	2.6799
H9	4.8926	3.8234	4.3673	3.4369	2.6027	2.4408	2.1857	1.7658		1.0943	2.5176	2.5294	2.1563	3.3996
C10	3.8298	2.7702	3.4783	2.4843	2.1695	2.1740	1.5346	1.0953	1.0943		2.1873	2.1650	1.5218	2.4577
H11	4.0646	3.2613	4.8841	3.8039	4.3103	3.8716	3.4716	2.5051	2.5176	2.1873		1.7824	1.0892	2.0344
H12	3.6649	2.7833	4.0264	3.0333	3.7803	2.6961	2.7303	3.0576	2.5294	2.1650	1.7824		1.0969	2.0785
C13	3.3238	2.3929	3.8546	2.7767	3.4422	2.8904	2.4992	2.1395	2.1563	1.5218	1.0892	1.0969		1.4586
O14	2.0359	1.3865	3.3732	2.4159	3.8410	3.5357	2.9391	2.6799	3.3996	2.4577	2.0344	2.0785	1.4586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.480	H1	C2	O14	110.566
C2	C4	H3	118.498	C2	C4	C7	122.234
C2	O14	C13	114.485	H3	C4	C7	119.218
C4	C2	O14	124.953	C4	C7	H5	110.068
C4	C7	H6	110.869	C4	C7	C10	109.627
H5	C7	H6	106.049	H5	C7	C10	109.996
H6	C7	C10	110.180	C7	C10	H8	109.655
C7	C10	H9	111.389	C7	C10	C13	109.705
H8	C10	H9	107.507	H8	C10	C13	108.571
H9	C10	C13	109.947	C10	C13	H11	112.749
C10	C13	H12	110.478	C10	C13	O14	111.081
H11	C13	H12	109.238	H11	C13	O14	105.049
H12	C13	O14	108.011

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

using model chemistry: B1B95/6-31G

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	0.169
2	C	0.106
3	H	0.146
4	C	-0.170
5	H	0.165
6	H	0.164
7	C	-0.329
8	H	0.180
9	H	0.158
10	C	-0.339
11	H	0.177
12	H	0.167
13	C	-0.066
14	O	-0.527

	x	y	z	Total
	-1.608	-0.451	0.362	1.709
CHELPG
AIM
ESP

	x	y	z
x	8.680	-0.291	-0.275
y	-0.291	8.409	-0.120
z	-0.275	-0.120	5.507

<r²>	141.885
(<r²>)^1/2	11.912

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

using model chemistry: B1B95/6-31G

States and conformations

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