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	hartrees
Energy at 0K	-229.823998
Energy at 298.15K
HF Energy	-229.823998
Nuclear repulsion energy	160.160099

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	3219	3182	0.02	222.86	0.12	0.22
2	A₁	3192	3155	0.12	36.41	0.26	0.41
3	A₁	1469	1452	16.58	44.22	0.16	0.27
4	A₁	1377	1361	2.83	13.13	0.41	0.58
5	A₁	1136	1123	0.03	28.24	0.17	0.30
6	A₁	1068	1056	7.97	8.31	0.14	0.24
7	A₁	988	977	45.82	1.96	0.15	0.26
8	A₁	861	851	13.07	0.76	0.74	0.85
9	A₂	821	812	0.00	0.79	0.75	0.86
10	A₂	690	682	0.00	0.02	0.75	0.86
11	A₂	582	575	0.00	0.03	0.75	0.86
12	B₁	792	783	0.77	0.02	0.75	0.86
13	B₁	721	713	113.33	0.49	0.75	0.86
14	B₁	607	600	19.11	1.18	0.75	0.86
15	B₂	3212	3176	0.12	14.38	0.75	0.86
16	B₂	3181	3145	1.95	100.48	0.75	0.86
17	B₂	1545	1527	0.12	0.32	0.75	0.86
18	B₂	1245	1231	0.12	0.77	0.75	0.86
19	B₂	1163	1150	18.31	0.57	0.75	0.86
20	B₂	1028	1017	3.17	4.38	0.75	0.86
21	B₂	864	854	0.34	3.82	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.167
C2	1.099	0.348
C3	-1.099	0.348
C4	0.717	-0.963
C5	-0.717	-0.963
H6	2.059	0.851
H7	-2.059	0.851
H8	1.376	-1.826
H9	-1.376	-1.826

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3705	1.3705	2.2474	2.2474	2.0834	2.0834	3.2940	3.2940
C2	1.3705		2.1981	1.3656	2.2400	1.0844	3.1983	2.1917	3.2944
C3	1.3705	2.1981		2.2400	1.3656	3.1983	1.0844	3.2944	2.1917
C4	2.2474	1.3656	2.2400		1.4343	2.2571	3.3169	1.0858	2.2642
C5	2.2474	2.2400	1.3656	1.4343		3.3169	2.2571	2.2642	1.0858
H6	2.0834	1.0844	3.1983	2.2571	3.3169		4.1188	2.7633	4.3557
H7	2.0834	3.1983	1.0844	3.3169	2.2571	4.1188		4.3557	2.7633
H8	3.2940	2.1917	3.2944	1.0858	2.2642	2.7633	4.3557		2.7524
H9	3.2940	3.2944	2.1917	2.2642	1.0858	4.3557	2.7633	2.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.445	O1	C2	H6	115.652
O1	C3	C5	110.445	O1	C3	H7	115.652
C2	O1	C3	106.631	C2	C4	C5	106.240
C2	C4	H8	126.390	C3	C5	C4	106.240
C3	C5	H9	126.390	C4	C2	H6	133.904
C4	C5	H9	127.371	C5	C3	H7	133.904
C5	C4	H8	127.371

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.092
2	C	-0.084
3	C	-0.084
4	C	-0.122
5	C	-0.122
6	H	0.125
7	H	0.125
8	H	0.128
9	H	0.128

<r²>	82.163
(<r²>)^1/2	9.064

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₄O (Furan)