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	hartrees
Energy at 0K	-229.942571
Energy at 298.15K
HF Energy	-229.942571
Nuclear repulsion energy	161.354140

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	3329	3157	0.04	192.19	0.12	0.22
2	A₁	3300	3130	1.36	28.53	0.28	0.44
3	A₁	1557	1477	20.82	32.34	0.23	0.38
4	A₁	1455	1380	3.42	14.86	0.43	0.60
5	A₁	1189	1127	0.77	25.54	0.28	0.44
6	A₁	1121	1063	17.10	7.00	0.21	0.34
7	A₁	1037	984	36.67	0.65	0.34	0.50
8	A₁	895	849	15.47	0.48	0.68	0.81
9	A₂	898	852	0.00	1.12	0.75	0.86
10	A₂	751	713	0.00	2.25	0.75	0.86
11	A₂	621	589	0.00	0.07	0.75	0.86
12	B₁	861	817	0.04	0.03	0.75	0.86
13	B₁	773	734	90.53	1.16	0.75	0.86
14	B₁	632	600	22.06	2.45	0.75	0.86
15	B₂	3322	3151	2.81	13.92	0.75	0.86
16	B₂	3289	3120	2.40	97.31	0.75	0.86
17	B₂	1642	1558	0.79	0.31	0.75	0.86
18	B₂	1311	1244	0.95	0.59	0.75	0.86
19	B₂	1259	1194	18.47	0.89	0.75	0.86
20	B₂	1090	1034	2.56	5.06	0.75	0.86
21	B₂	897	851	0.28	3.98	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.154
C2	1.088	0.348
C3	-1.088	0.348
C4	0.717	-0.957
C5	-0.717	-0.957
H6	2.044	0.849
H7	-2.044	0.849
H8	1.375	-1.813
H9	-1.375	-1.813

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3547	1.3547	2.2294	2.2294	2.0662	2.0662	3.2707	3.2707
C2	1.3547		2.1767	1.3565	2.2270	1.0788	3.1718	2.1801	3.2767
C3	1.3547	2.1767		2.2270	1.3565	3.1718	1.0788	3.2767	2.1801
C4	2.2294	1.3565	2.2270		1.4330	2.2411	3.2984	1.0803	2.2597
C5	2.2294	2.2270	1.3565	1.4330		3.2984	2.2411	2.2597	1.0803
H6	2.0662	1.0788	3.1718	2.2411	3.2984		4.0870	2.7455	4.3328
H7	2.0662	3.1718	1.0788	3.2984	2.2411	4.0870		4.3328	2.7455
H8	3.2707	2.1801	3.2767	1.0803	2.2597	2.7455	4.3328		2.7491
H9	3.2707	3.2767	2.1801	2.2597	1.0803	4.3328	2.7455	2.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.632	O1	C2	H6	115.755
O1	C3	C5	110.632	O1	C3	H7	115.755
C2	O1	C3	106.916	C2	C4	C5	105.910
C2	C4	H8	126.564	C3	C5	C4	105.910
C3	C5	H9	126.564	C4	C2	H6	133.613
C4	C5	H9	127.526	C5	C3	H7	133.613
C5	C4	H8	127.526

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: wB97X-D/6-31G*

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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Number	Element	Mulliken
1	O	-0.401
2	C	0.056
3	C	0.056
4	C	-0.225
5	C	-0.225
6	H	0.190
7	H	0.190
8	H	0.179
9	H	0.179

<r²>	80.650
(<r²>)^1/2	8.981

All results from a given calculation for C4H4O (Furan)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)