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	hartrees
Energy at 0K	-229.794224
Energy at 298.15K
HF Energy	-229.794224
Nuclear repulsion energy	161.077026

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	3315	3189	0.01	216.84	0.12	0.22
2	A₁	3286	3161	0.07	26.77	0.32	0.48
3	A₁	1542	1483	21.18	37.46	0.20	0.34
4	A₁	1436	1381	1.35	11.46	0.48	0.65
5	A₁	1174	1130	2.23	27.75	0.21	0.34
6	A₁	1112	1070	13.86	6.36	0.42	0.59
7	A₁	1017	978	42.10	1.16	0.41	0.58
8	A₁	887	853	11.93	0.22	0.63	0.77
9	A₂	890	856	0.00	0.84	0.75	0.86
10	A₂	741	713	0.00	1.59	0.75	0.86
11	A₂	619	595	0.00	0.02	0.75	0.86
12	B₁	853	821	0.14	0.01	0.75	0.86
13	B₁	763	734	88.04	1.04	0.75	0.86
14	B₁	631	607	20.77	2.22	0.75	0.86
15	B₂	3308	3182	0.28	12.40	0.75	0.86
16	B₂	3275	3150	1.99	106.72	0.75	0.86
17	B₂	1621	1559	0.49	0.43	0.75	0.86
18	B₂	1273	1225	1.04	0.73	0.75	0.86
19	B₂	1237	1190	15.81	0.57	0.75	0.86
20	B₂	1062	1022	4.52	5.29	0.75	0.86
21	B₂	889	855	0.28	3.54	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
C2	1.088	0.350
C3	-1.088	0.350
C4	0.716	-0.959
C5	-0.716	-0.959
H6	2.050	0.854
H7	-2.050	0.854
H8	1.379	-1.820
H9	-1.379	-1.820

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3545	1.3545	2.2333	2.2333	2.0719	2.0719	3.2800	3.2800
C2	1.3545		2.1768	1.3611	2.2293	1.0854	3.1784	2.1891	3.2860
C3	1.3545	2.1768		2.2293	1.3611	3.1784	1.0854	3.2860	2.1891
C4	2.2333	1.3611	2.2293		1.4321	2.2508	3.3070	1.0865	2.2652
C5	2.2333	2.2293	1.3611	1.4321		3.3070	2.2508	2.2652	1.0865
H6	2.0719	1.0854	3.1784	2.2508	3.3070		4.0995	2.7562	4.3482
H7	2.0719	3.1784	1.0854	3.3070	2.2508	4.0995		4.3482	2.7562
H8	3.2800	2.1891	3.2860	1.0865	2.2652	2.7562	4.3482		2.7589
H9	3.2800	3.2860	2.1891	2.2652	1.0865	4.3482	2.7562	2.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.651	O1	C2	H6	115.810
O1	C3	C5	110.651	O1	C3	H7	115.810
C2	O1	C3	106.941	C2	C4	C5	105.878
C2	C4	H8	126.490	C3	C5	C4	105.878
C3	C5	H9	126.490	C4	C2	H6	133.539
C4	C5	H9	127.632	C5	C3	H7	133.539
C5	C4	H8	127.632

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.170
2	C	0.107
3	C	0.107
4	C	-0.058
5	C	-0.058
6	H	0.027
7	H	0.027
8	H	0.008
9	H	0.008

<r²>	81.141
(<r²>)^1/2	9.008

All results from a given calculation for C4H4O (Furan)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)