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	hartrees
Energy at 0K	-11823.722217
Energy at 298.15K	-11823.717520
HF Energy	-230.039016
Nuclear repulsion energy	161.090751

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	3290	3175	0.03	197.69	0.12	0.21
2	A₁	3263	3148	0.91	25.80	0.35	0.51
3	A₁	1516	1463	16.01	29.37	0.20	0.34
4	A₁	1414	1365	4.66	15.07	0.38	0.55
5	A₁	1169	1128	0.29	25.07	0.26	0.42
6	A₁	1097	1058	10.71	8.77	0.13	0.23
7	A₁	1019	983	35.42	0.90	0.24	0.39
8	A₁	887	856	15.04	0.22	0.75	0.85
9	A₂	862	832	0.00	0.88	0.75	0.86
10	A₂	736	711	0.00	1.39	0.75	0.86
11	A₂	615	594	0.00	0.08	0.75	0.86
12	B₁	823	794	1.11	0.18	0.75	0.86
13	B₁	767	740	75.28	0.67	0.75	0.86
14	B₁	625	604	15.82	2.01	0.75	0.86
15	B₂	3283	3168	1.84	11.45	0.75	0.86
16	B₂	3252	3138	2.27	99.86	0.75	0.86
17	B₂	1598	1542	0.76	0.25	0.75	0.86
18	B₂	1286	1241	0.00	0.74	0.75	0.86
19	B₂	1216	1174	17.61	1.25	0.75	0.86
20	B₂	1066	1029	1.03	4.24	0.75	0.86
21	B₂	891	860	0.39	3.09	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.157
C2	1.092	0.347
C3	-1.092	0.347
C4	0.717	-0.958
C5	-0.717	-0.958
H6	2.045	0.850
H7	-2.045	0.850
H8	1.373	-1.814
H9	-1.373	-1.814

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3594	1.3594	2.2334	2.2334	2.0680	2.0680	3.2733	3.2733
C2	1.3594		2.1837	1.3579	2.2308	1.0773	3.1768	2.1798	3.2783
C3	1.3594	2.1837		2.2308	1.3579	3.1768	1.0773	3.2783	2.1798
C4	2.2334	1.3579	2.2308		1.4345	2.2427	3.3010	1.0786	2.2587
C5	2.2334	2.2308	1.3579	1.4345		3.3010	2.2427	2.2587	1.0786
H6	2.0680	1.0773	3.1768	2.2427	3.3010		4.0900	2.7474	4.3333
H7	2.0680	3.1768	1.0773	3.3010	2.2427	4.0900		4.3333	2.7474
H8	3.2733	2.1798	3.2783	1.0786	2.2587	2.7474	4.3333		2.7457
H9	3.2733	3.2783	2.1798	2.2587	1.0786	4.3333	2.7474	2.7457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.556	O1	C2	H6	115.653
O1	C3	C5	110.556	O1	C3	H7	115.653
C2	O1	C3	106.872	C2	C4	C5	106.009
C2	C4	H8	126.524	C3	C5	C4	106.009
C3	C5	H9	126.524	C4	C2	H6	133.791
C4	C5	H9	127.468	C5	C3	H7	133.791
C5	C4	H8	127.468

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: G4

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	-0.134
2	C	0.002
3	C	0.002
4	C	-0.178
5	C	-0.178
6	H	0.133
7	H	0.133
8	H	0.110
9	H	0.110

<r²>	80.930
(<r²>)^1/2	8.996

All results from a given calculation for C4H4O (Furan)

using model chemistry: G4

States and conformations

All results from a given calculation for C₄H₄O (Furan)