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	hartrees
Energy at 0K	-230.021833
Energy at 298.15K
HF Energy	-230.021833
Nuclear repulsion energy	161.920304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3297	3297	0.02	204.05	0.11	0.20
2	A₁	3271	3271	0.10	25.19	0.35	0.52
3	A₁	1539	1539	22.59	60.40	0.10	0.18
4	A₁	1436	1436	2.93	21.38	0.28	0.44
5	A₁	1179	1179	0.65	33.95	0.13	0.23
6	A₁	1110	1110	19.08	5.84	0.07	0.13
7	A₁	1028	1028	37.70	0.72	0.34	0.51
8	A₁	895	895	14.72	0.24	0.62	0.77
9	A₂	915	915	0.00	0.63	0.75	0.86
10	A₂	761	761	0.00	1.85	0.75	0.86
11	A₂	622	622	0.00	0.08	0.75	0.86
12	B₁	885	885	0.25	1.97	0.75	0.86
13	B₁	775	775	110.79	0.02	0.75	0.86
14	B₁	631	631	25.10	0.83	0.75	0.86
15	B₂	3290	3290	0.49	8.67	0.75	0.86
16	B₂	3261	3261	2.09	91.84	0.75	0.86
17	B₂	1619	1619	0.03	0.24	0.75	0.86
18	B₂	1303	1303	0.48	0.60	0.75	0.86
19	B₂	1239	1239	18.59	0.06	0.75	0.86
20	B₂	1079	1079	2.32	5.24	0.75	0.86
21	B₂	897	897	0.84	2.97	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.149
C2	1.085	0.347
C3	-1.085	0.347
C4	0.715	-0.952
C5	-0.715	-0.952
H6	2.040	0.842
H7	-2.040	0.842
H8	1.372	-1.805
H9	-1.372	-1.805

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3499	1.3499	2.2201	2.2201	2.0630	2.0630	3.2572	3.2572
C2	1.3499		2.1706	1.3507	2.2200	1.0754	3.1642	2.1705	3.2660
C3	1.3499	2.1706		2.2200	1.3507	3.1642	1.0754	3.2660	2.1705
C4	2.2201	1.3507	2.2200		1.4301	2.2303	3.2876	1.0762	2.2544
C5	2.2201	2.2200	1.3507	1.4301		3.2876	2.2303	2.2544	1.0762
H6	2.0630	1.0754	3.1642	2.2303	3.2876		4.0798	2.7296	4.3180
H7	2.0630	3.1642	1.0754	3.2876	2.2303	4.0798		4.3180	2.7296
H8	3.2572	2.1705	3.2660	1.0762	2.2544	2.7296	4.3180		2.7439
H9	3.2572	3.2660	2.1705	2.2544	1.0762	4.3180	2.7296	2.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.581	O1	C2	H6	116.096
O1	C3	C5	110.581	O1	C3	H7	116.096
C2	O1	C3	107.021	C2	C4	C5	105.909
C2	C4	H8	126.473	C3	C5	C4	105.909
C3	C5	H9	126.473	C4	C2	H6	133.322
C4	C5	H9	127.618	C5	C3	H7	133.322
C5	C4	H8	127.618

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	O	-0.555
2	C	0.081
3	C	0.081
4	C	-0.111
5	C	-0.111
6	H	0.158
7	H	0.158
8	H	0.149
9	H	0.149

<r²>	80.679
(<r²>)^1/2	8.982

All results from a given calculation for C4H4O (Furan)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄O (Furan)