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	hartrees
Energy at 0K	-229.796243
Energy at 298.15K
HF Energy	-229.796243
Nuclear repulsion energy	160.117458

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	3214	3181	0.01	210.89	0.15	0.25
2	A₁	3184	3151	2.79	36.40	0.28	0.44
3	A₁	1475	1460	16.33	33.09	0.20	0.33
4	A₁	1384	1370	2.71	10.87	0.45	0.62
5	A₁	1138	1126	0.16	26.07	0.21	0.35
6	A₁	1073	1061	8.06	7.79	0.24	0.39
7	A₁	991	981	43.52	1.57	0.20	0.33
8	A₁	861	852	13.35	0.46	0.74	0.85
9	A₂	820	811	0.00	0.87	0.75	0.86
10	A₂	678	671	0.00	0.35	0.75	0.86
11	A₂	596	590	0.00	0.01	0.75	0.86
12	B₁	780	772	1.48	0.00	0.75	0.86
13	B₁	717	709	110.78	0.82	0.75	0.86
14	B₁	610	604	20.12	1.81	0.75	0.86
15	B₂	3208	3174	3.72	17.33	0.75	0.86
16	B₂	3173	3140	3.12	107.71	0.75	0.86
17	B₂	1552	1536	0.47	0.29	0.75	0.86
18	B₂	1243	1230	0.06	0.81	0.75	0.86
19	B₂	1170	1158	18.20	0.69	0.75	0.86
20	B₂	1029	1018	3.51	4.34	0.75	0.86
21	B₂	866	857	0.19	3.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.167
C2	1.097	0.348
C3	-1.097	0.348
C4	0.718	-0.965
C5	-0.718	-0.965
H6	2.056	0.858
H7	-2.056	0.858
H8	1.378	-1.829
H9	-1.378	-1.829

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3691	1.3691	2.2494	2.2494	2.0795	2.0795	3.2977	3.2977
C2	1.3691		2.1949	1.3670	2.2404	1.0860	3.1947	2.1954	3.2970
C3	1.3691	2.1949		2.2404	1.3670	3.1947	1.0860	3.2970	2.1954
C4	2.2494	1.3670	2.2404		1.4355	2.2616	3.3194	1.0877	2.2672
C5	2.2494	2.2404	1.3670	1.4355		3.3194	2.2616	2.2672	1.0877
H6	2.0795	1.0860	3.1947	2.2616	3.3194		4.1128	2.7712	4.3608
H7	2.0795	3.1947	1.0860	3.3194	2.2616	4.1128		4.3608	2.7712
H8	3.2977	2.1954	3.2970	1.0877	2.2672	2.7712	4.3608		2.7566
H9	3.2977	3.2970	2.1954	2.2672	1.0877	4.3608	2.7712	2.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.593	O1	C2	H6	115.294
O1	C3	C5	110.593	O1	C3	H7	115.294
C2	O1	C3	106.562	C2	C4	C5	106.126
C2	C4	H8	126.479	C3	C5	C4	106.126
C3	C5	H9	126.479	C4	C2	H6	134.113
C4	C5	H9	127.394	C5	C3	H7	134.113
C5	C4	H8	127.394

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.192
2	C	-0.049
3	C	-0.049
4	C	-0.260
5	C	-0.260
6	H	0.210
7	H	0.210
8	H	0.195
9	H	0.195

<r²>	82.010
(<r²>)^1/2	9.056

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)