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	hartrees
Energy at 0K	-270.434170
Energy at 298.15K	-270.444077
Nuclear repulsion energy	241.899686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3095	22.10
2	A	3213	3073	1.75
3	A	3140	3003	32.24
4	A	3124	2988	34.38
5	A	3086	2952	33.95
6	A	3069	2935	14.83
7	A	3037	2905	48.16
8	A	3032	2901	37.21
9	A	1729	1654	91.74
10	A	1502	1437	4.04
11	A	1486	1422	5.40
12	A	1473	1409	3.16
13	A	1429	1367	6.05
14	A	1397	1336	4.13
15	A	1371	1311	1.86
16	A	1345	1287	5.25
17	A	1300	1244	4.72
18	A	1286	1230	110.34
19	A	1255	1200	5.25
20	A	1206	1154	3.08
21	A	1113	1065	59.26
22	A	1100	1052	12.81
23	A	1074	1027	12.67
24	A	1037	992	3.52
25	A	961	919	13.79
26	A	948	907	0.65
27	A	919	879	22.98
28	A	886	847	1.77
29	A	862	825	4.38
30	A	762	729	15.26
31	A	739	707	22.76
32	A	506	484	7.06
33	A	489	468	2.23
34	A	445	425	13.32
35	A	278	266	0.60
36	A	183	175	3.05

Atom	x (Å)	y (Å)	z (Å)
H1	1.657	1.833	-0.203
C2	0.893	1.073	-0.084
H3	-0.701	2.395	0.100
C4	-0.406	1.352	0.066
H5	-2.298	0.539	-0.517
H6	-1.858	0.181	1.140
C7	-1.451	0.276	0.125
H8	-0.727	-1.055	-1.416
H9	-1.463	-1.898	-0.053
C10	-0.834	-1.046	-0.327
H11	1.021	-2.140	0.007
H12	0.465	-1.175	1.393
C13	0.540	-1.205	0.298
O14	1.432	-0.173	-0.115

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0841	2.4427	2.1357	4.1731	4.1098	3.4913	3.9363	4.8663	3.8097	4.0295	3.6076	3.2758	2.0201
C2	1.0841		2.0787	1.3373	3.2639	3.1407	2.4841	2.9876	3.7923	2.7450	3.2175	2.7238	2.3373	1.3580
H3	2.4427	2.0787		1.0841	2.5250	2.7063	2.2480	3.7684	4.3634	3.4705	4.8521	3.9719	3.8136	3.3450
C4	2.1357	1.3373	1.0841		2.1399	2.1524	1.5007	2.8452	3.4202	2.4682	3.7734	2.9841	2.7371	2.3955
H5	4.1731	3.2639	2.5250	2.1399		1.7513	1.0953	2.4121	2.6179	2.1662	4.2972	3.7706	3.4294	3.8185
H6	4.1098	3.1407	2.7063	2.1524	1.7513		1.0978	3.0570	2.4300	2.1701	3.8684	2.7018	2.8958	3.5397
C7	3.4913	2.4841	2.2480	1.5007	1.0953	1.0978		2.1615	2.1817	1.5276	3.4583	2.7166	2.4874	2.9273
H8	3.9363	2.9876	3.7684	2.8452	2.4121	3.0570	2.1615		1.7646	1.0948	2.5013	3.0542	2.1367	2.6705
H9	4.8663	3.7923	4.3634	3.4202	2.6179	2.4300	2.1817	1.7646		1.0938	2.4961	2.5161	2.1483	3.3710
C10	3.8097	2.7450	3.4705	2.4682	2.1662	2.1701	1.5276	1.0948	1.0938		2.1791	2.1593	1.5179	2.4381
H11	4.0295	3.2175	4.8521	3.7734	4.2972	3.8684	3.4583	2.5013	2.4961	2.1791		1.7789	1.0908	2.0140
H12	3.6076	2.7238	3.9719	2.9841	3.7706	2.7018	2.7166	3.0542	2.5161	2.1593	1.7789		1.0985	2.0532
C13	3.2758	2.3373	3.8136	2.7371	3.4294	2.8958	2.4874	2.1367	2.1483	1.5179	1.0908	1.0985		1.4259
O14	2.0201	1.3580	3.3450	2.3955	3.8185	3.5397	2.9273	2.6705	3.3710	2.4381	2.0140	2.0532	1.4259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.430	H1	C2	O14	111.132
C2	C4	H3	117.904	C2	C4	C7	122.054
C2	O14	C13	114.174	H3	C4	C7	119.981
C4	C2	O14	125.437	C4	C7	H5	110.056
C4	C7	H6	110.902	C4	C7	C10	109.178
H5	C7	H6	105.981	H5	C7	C10	110.267
H6	C7	C10	110.426	C7	C10	H8	109.930
C7	C10	H9	111.599	C7	C10	C13	109.518
H8	C10	H9	107.463	H8	C10	C13	108.652
H9	C10	C13	109.615	C10	C13	H11	112.264
C10	C13	H12	110.206	C10	C13	O14	111.797
H11	C13	H12	108.693	H11	C13	O14	105.534
H12	C13	O14	108.144

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

using model chemistry: B1B95/6-31+G**

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	0.143
2	C	-0.175
3	H	0.144
4	C	0.046
5	H	0.162
6	H	0.168
7	C	-0.410
8	H	0.180
9	H	0.158
10	C	-0.288
11	H	0.156
12	H	0.156
13	C	-0.146
14	O	-0.295

	x	y	z	Total
	-1.298	-0.593	0.291	1.456
CHELPG
AIM
ESP

	x	y	z
x	9.840	-0.283	-0.143
y	-0.283	9.408	-0.036
z	-0.143	-0.036	7.201

<r²>	140.541
(<r²>)^1/2	11.855

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

using model chemistry: B1B95/6-31+G**

States and conformations

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