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	hartrees
Energy at 0K	-231.220123
Energy at 298.15K	-231.227311
Nuclear repulsion energy	174.817365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3129	5.25
2	A	3225	3101	2.25
3	A	3111	2992	31.46
4	A	3069	2951	31.51
5	A	3041	2924	39.76
6	A	3019	2903	41.46
7	A	1688	1623	62.04
8	A	1514	1456	0.96
9	A	1491	1434	0.74
10	A	1407	1353	4.25
11	A	1324	1273	1.40
12	A	1303	1253	9.06
13	A	1249	1201	7.99
14	A	1209	1163	10.58
15	A	1168	1123	68.30
16	A	1097	1055	40.57
17	A	1073	1031	5.63
18	A	1015	976	6.76
19	A	948	912	18.70
20	A	940	904	39.58
21	A	927	892	3.71
22	A	849	816	1.35
23	A	839	806	5.98
24	A	721	693	40.49
25	A	692	666	2.55
26	A	461	444	19.74
27	A	96	92	1.04

Atom	x (Å)	y (Å)	z (Å)
H1	1.028	2.073	0.084
C2	0.561	1.102	0.043
H3	2.254	-0.275	0.020
C4	1.195	-0.063	0.009
O5	0.397	-1.162	-0.068
H6	-1.324	1.190	-1.018
H7	-1.500	1.330	0.726
C8	-0.919	0.844	-0.061
H9	-1.564	-1.181	-0.693
H10	-1.319	-1.001	1.055
C11	-0.962	-0.690	0.070

	H1	C2	H3	C4	O5	H6	H7	C8	H9	H10	C11
H1		1.0782	2.6496	2.1441	3.2991	2.7428	2.7120	2.3074	4.2320	3.9881	3.4050
C2	1.0782		2.1826	1.3270	2.2724	2.1645	2.1829	1.5061	3.2045	2.9973	2.3519
H3	2.6496	2.1826		1.0806	2.0596	4.0031	4.1433	3.3657	3.9885	3.7906	3.2436
C4	2.1441	1.3270	1.0806		1.3594	2.9946	3.1169	2.3012	3.0580	2.8798	2.2468
O5	3.2991	2.2724	2.0596	1.3594		3.0653	3.2309	2.3989	2.0586	2.0577	1.4460
H6	2.7428	2.1645	4.0031	2.9946	3.0653		1.7583	1.0953	2.4053	3.0167	2.2019
H7	2.7120	2.1829	4.1433	3.1169	3.2309	1.7583		1.0921	2.8849	2.3613	2.1903
C8	2.3074	1.5061	3.3657	2.3012	2.3989	1.0953	1.0921		2.2168	2.1930	1.5394
H9	4.2320	3.2045	3.9885	3.0580	2.0586	2.4053	2.8849	2.2168		1.7747	1.0892
H10	3.9881	2.9973	3.7906	2.8798	2.0577	3.0167	2.3613	2.1930	1.7747		1.0930
C11	3.4050	2.3519	3.2436	2.2468	1.4460	2.2019	2.1903	1.5394	1.0892	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.801	H1	C2	C8	125.653
C2	C4	H3	129.785	C2	C4	O5	115.534
C2	C8	H6	111.646	C2	C8	H7	113.353
C2	C8	C11	101.104	H3	C4	O5	114.675
C4	C2	C8	108.469	C4	O5	C11	106.392
O5	C11	C8	106.898	O5	C11	H9	107.759
O5	C11	H10	107.470	H6	C8	H7	106.990
H6	C8	C11	112.289	H7	C8	C11	111.546
C8	C11	H9	113.890	C8	C11	H10	111.711
H9	C11	H10	108.831

All results from a given calculation for C₄H₆O (Furan, 2,3-dihydro-)

using model chemistry: B3PW91/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	0.118
2	C	-0.244
3	H	0.121
4	C	0.028
5	O	-0.247
6	H	0.086
7	H	0.087
8	C	-0.138
9	H	0.076
10	H	0.068
11	C	0.047

<r²>	93.635
(<r²>)^1/2	9.677

All results from a given calculation for C4H6O (Furan, 2,3-dihydro-)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Furan, 2,3-dihydro-)