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	hartrees
Energy at 0K	-229.906383
Energy at 298.15K
HF Energy	-229.906383
Nuclear repulsion energy	159.155021

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	3373	3373	0.22	174.64	0.12	0.22
2	A₁	3332	3332	0.47	28.90	0.23	0.37
3	A₁	1521	1521	18.76	55.16	0.25	0.40
4	A₁	1428	1428	4.24	11.15	0.37	0.54
5	A₁	1171	1171	0.55	25.21	0.29	0.45
6	A₁	1092	1092	2.39	9.87	0.12	0.22
7	A₁	1014	1014	57.80	3.61	0.27	0.43
8	A₁	887	887	19.87	2.01	0.74	0.85
9	A₂	947	947	0.00	0.44	0.75	0.86
10	A₂	782	782	0.00	2.02	0.75	0.86
11	A₂	625	625	0.00	0.00	0.75	0.86
12	B₁	911	911	0.21	3.98	0.75	0.86
13	B₁	786	786	174.39	0.54	0.75	0.86
14	B₁	615	615	28.84	3.56	0.75	0.86
15	B₂	3362	3362	1.58	14.39	0.75	0.86
16	B₂	3319	3319	3.95	74.42	0.75	0.86
17	B₂	1610	1610	0.67	0.51	0.75	0.86
18	B₂	1302	1302	1.09	0.50	0.75	0.86
19	B₂	1216	1216	28.46	1.15	0.75	0.86
20	B₂	1066	1066	2.91	4.53	0.75	0.86
21	B₂	902	902	0.04	7.23	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.173
C2	1.115	0.347
C3	-1.115	0.347
C4	0.724	-0.965
C5	-0.724	-0.965
H6	2.071	0.842
H7	-2.071	0.842
H8	1.372	-1.826
H9	-1.372	-1.826

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3877	1.3877	2.2574	2.2574	2.0968	2.0968	3.2981	3.2981
C2	1.3877		2.2309	1.3700	2.2595	1.0758	3.2243	2.1886	3.3034
C3	1.3877	2.2309		2.2595	1.3700	3.2243	1.0758	3.3034	2.1886
C4	2.2574	1.3700	2.2595		1.4473	2.2544	3.3280	1.0778	2.2657
C5	2.2574	2.2595	1.3700	1.4473		3.3280	2.2544	2.2657	1.0778
H6	2.0968	1.0758	3.2243	2.2544	3.3280		4.1412	2.7583	4.3559
H7	2.0968	3.2243	1.0758	3.3280	2.2544	4.1412		4.3559	2.7583
H8	3.2981	2.1886	3.3034	1.0778	2.2657	2.7583	4.3559		2.7444
H9	3.2981	3.3034	2.1886	2.2657	1.0778	4.3559	2.7583	2.7444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.888	O1	C2	H6	116.101
O1	C3	C5	109.888	O1	C3	H7	116.101
C2	O1	C3	106.988	C2	C4	C5	106.618
C2	C4	H8	126.385	C3	C5	C4	106.618
C3	C5	H9	126.385	C4	C2	H6	134.011
C4	C5	H9	126.997	C5	C3	H7	134.011
C5	C4	H8	126.997

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: wB97X-D/LANL2DZ

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	-0.263
2	C	-0.113
3	C	-0.113
4	C	-0.261
5	C	-0.261
6	H	0.258
7	H	0.258
8	H	0.248
9	H	0.248

<r²>	82.692
(<r²>)^1/2	9.093

All results from a given calculation for C4H4O (Furan)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)