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	hartrees
Energy at 0K	-228.656682
Energy at 298.15K
HF Energy	-228.656682
Nuclear repulsion energy	162.133854

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	3449	3145	0.05	171.27	0.13	0.23
2	A₁	3415	3115	0.43	33.06	0.25	0.40
3	A₁	1659	1513	33.44	101.70	0.08	0.14
4	A₁	1529	1394	2.31	26.87	0.26	0.41
5	A₁	1248	1138	0.60	36.30	0.14	0.25
6	A₁	1143	1043	35.98	5.80	0.06	0.11
7	A₁	1075	980	39.90	1.16	0.53	0.69
8	A₁	949	865	18.55	0.24	0.54	0.70
9	A₂	984	897	0.00	1.81	0.75	0.86
10	A₂	833	760	0.00	2.17	0.75	0.86
11	A₂	651	594	0.00	0.27	0.75	0.86
12	B₁	982	895	2.25	4.20	0.75	0.86
13	B₁	850	776	117.38	0.00	0.75	0.86
14	B₁	651	594	34.05	1.39	0.75	0.86
15	B₂	3442	3139	1.37	11.57	0.75	0.86
16	B₂	3403	3103	3.86	85.64	0.75	0.86
17	B₂	1740	1586	0.07	1.25	0.75	0.86
18	B₂	1384	1262	0.06	0.38	0.75	0.86
19	B₂	1292	1178	23.12	0.11	0.75	0.86
20	B₂	1143	1042	0.02	6.95	0.75	0.86
21	B₂	954	870	2.36	3.29	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.145
C2	1.084	0.346
C3	-1.084	0.346
C4	0.722	-0.949
C5	-0.722	-0.949
H6	2.039	0.835
H7	-2.039	0.835
H8	1.382	-1.797
H9	-1.382	-1.797

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3462	1.3462	2.2142	2.2142	2.0623	2.0623	3.2501	3.2501
C2	1.3462		2.1671	1.3439	2.2218	1.0732	3.1605	2.1634	3.2669
C3	1.3462	2.1671		2.2218	1.3439	3.1605	1.0732	3.2669	2.1634
C4	2.2142	1.3439	2.2218		1.4445	2.2168	3.2870	1.0749	2.2693
C5	2.2142	2.2218	1.3439	1.4445		3.2870	2.2168	2.2693	1.0749
H6	2.0623	1.0732	3.1605	2.2168	3.2870		4.0777	2.7124	4.3165
H7	2.0623	3.1605	1.0732	3.2870	2.2168	4.0777		4.3165	2.7124
H8	3.2501	2.1634	3.2669	1.0749	2.2693	2.7124	4.3165		2.7650
H9	3.2501	3.2669	2.1634	2.2693	1.0749	4.3165	2.7124	2.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.799	O1	C2	H6	116.493
O1	C3	C5	110.799	O1	C3	H7	116.493
C2	O1	C3	107.209	C2	C4	C5	105.597
C2	C4	H8	126.509	C3	C5	C4	105.597
C3	C5	H9	126.509	C4	C2	H6	132.708
C4	C5	H9	127.894	C5	C3	H7	132.708
C5	C4	H8	127.894

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: HF/daug-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	-0.706
2	C	1.089
3	C	1.089
4	C	0.559
5	C	0.559
6	H	-0.605
7	H	-0.605
8	H	-0.689
9	H	-0.689

<r²>	80.803
(<r²>)^1/2	8.989

All results from a given calculation for C4H4O (Furan)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)