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	hartrees
Energy at 0K	-229.955232
Energy at 298.15K	-229.962336
Nuclear repulsion energy	171.611091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3172	5.02
2	A	3258	3143	1.25
3	A	3141	3031	36.13
4	A	3091	2983	39.19
5	A	3084	2976	10.52
6	A	3056	2948	31.41
7	A	1675	1616	36.71
8	A	1570	1515	0.36
9	A	1546	1492	0.33
10	A	1397	1348	1.82
11	A	1331	1285	10.09
12	A	1306	1260	13.23
13	A	1281	1236	0.67
14	A	1206	1164	1.67
15	A	1179	1137	20.79
16	A	1081	1043	0.18
17	A	1046	1009	78.55
18	A	984	950	1.33
19	A	946	913	2.55
20	A	910	878	19.19
21	A	892	861	30.44
22	A	840	810	0.78
23	A	836	807	1.29
24	A	735	710	46.63
25	A	703	679	3.30
26	A	456	440	26.84
27	A	69	67	1.95

Atom	x (Å)	y (Å)	z (Å)
H1	-1.095	2.058	0.000
C2	-0.612	1.094	0.000
H3	-2.272	-0.331	0.000
C4	-1.219	-0.092	0.000
O5	-0.375	-1.210	-0.000
H6	1.374	1.332	0.888
H7	1.373	1.332	-0.889
C8	0.903	0.896	-0.000
H9	1.520	-1.048	0.895
H10	1.521	-1.049	-0.894
C11	1.025	-0.668	0.000

	H1	C2	H3	C4	O5	H6	H7	C8	H9	H10	C11
H1		1.0778	2.6634	2.1536	3.3465	2.7219	2.7219	2.3116	4.1581	4.1587	3.4530
C2	1.0778		2.1873	1.3323	2.3165	2.1887	2.1886	1.5288	3.1529	3.1535	2.4053
H3	2.6634	2.1873		1.0791	2.0903	4.1043	4.1038	3.4037	3.9619	3.9624	3.3137
C4	2.1536	1.3323	1.0791		1.4012	3.0889	3.0885	2.3412	3.0370	3.0375	2.3170
O5	3.3465	2.3165	2.0903	1.4012		3.2112	3.2107	2.4635	2.1028	2.1028	1.5014
H6	2.7219	2.1887	4.1043	3.0889	3.2112		1.7767	1.0958	2.3849	2.9777	2.2159
H7	2.7219	2.1886	4.1038	3.0885	3.2107	1.7767		1.0958	2.9781	2.3850	2.2159
C8	2.3116	1.5288	3.4037	2.3412	2.4635	1.0958	1.0958		2.2273	2.2274	1.5681
H9	4.1581	3.1529	3.9619	3.0370	2.1028	2.3849	2.9781	2.2273		1.7897	1.0916
H10	4.1587	3.1535	3.9624	3.0375	2.1028	2.9777	2.3850	2.2274	1.7897		1.0916
C11	3.4530	2.4053	3.3137	2.3170	1.5014	2.2159	2.2159	1.5681	1.0916	1.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	126.324	H1	C2	C8	124.040
C2	C4	H3	129.909	C2	C4	O5	115.850
C2	C8	H6	111.950	C2	C8	H7	111.942
C2	C8	C11	101.909	H3	C4	O5	114.241
C4	C2	C8	109.636	C4	O5	C11	105.874
O5	C11	C8	106.730	O5	C11	H9	107.324
O5	C11	H10	107.324	H6	C8	H7	108.326
H6	C8	C11	111.337	H7	C8	C11	111.336
C8	C11	H9	112.503	C8	C11	H10	112.509
H9	C11	H10	110.122

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

using model chemistry: B3LYP/3-21G

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	0.181	0.150
2	C	-0.261	-0.355
3	H	0.214	0.150
4	C	0.114	0.032
5	O	-0.484	-0.315
6	H	0.207	-0.008
7	H	0.207	-0.008
8	C	-0.437	0.183
9	H	0.210	0.062
10	H	0.210	0.062
11	C	-0.161	0.049

	x	y	z	Total
	0.809	1.155	0.000	1.410
CHELPG
AIM
ESP	0.841	1.103	0.000	1.387

	x	y	z
x	6.582	0.149	-0.001
y	0.149	6.644	-0.001
z	-0.001	-0.001	3.714

<r²>	96.438
(<r²>)^1/2	9.820

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

using model chemistry: B3LYP/3-21G

States and conformations

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