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	hartrees
Energy at 0K	-229.954977
Energy at 298.15K
HF Energy	-229.954977
Nuclear repulsion energy	160.417974

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	3231	3189	0.02	216.17	0.12	0.22
2	A₁	3201	3160	1.66	39.75	0.27	0.42
3	A₁	1471	1452	16.90	58.80	0.10	0.18
4	A₁	1380	1363	2.89	18.40	0.30	0.47
5	A₁	1142	1127	0.13	34.06	0.12	0.21
6	A₁	1072	1059	6.69	7.07	0.08	0.15
7	A₁	991	979	39.97	1.93	0.20	0.34
8	A₁	871	860	16.89	0.18	0.55	0.71
9	A₂	856	845	0.00	0.27	0.75	0.86
10	A₂	694	685	0.00	2.55	0.75	0.86
11	A₂	600	593	0.00	0.04	0.75	0.86
12	B₁	817	806	0.31	1.73	0.75	0.86
13	B₁	730	720	110.55	0.07	0.75	0.86
14	B₁	608	601	20.58	0.75	0.75	0.86
15	B₂	3224	3182	1.55	15.59	0.75	0.86
16	B₂	3191	3149	3.08	101.11	0.75	0.86
17	B₂	1547	1527	0.01	0.13	0.75	0.86
18	B₂	1260	1244	0.05	0.60	0.75	0.86
19	B₂	1157	1142	18.24	0.44	0.75	0.86
20	B₂	1028	1015	0.70	4.90	0.75	0.86
21	B₂	879	867	0.85	2.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.163
C2	1.099	0.347
C3	-1.099	0.347
C4	0.718	-0.961
C5	-0.718	-0.961
H6	2.055	0.849
H7	-2.055	0.849
H8	1.372	-1.820
H9	-1.372	-1.820

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3690	1.3690	2.2421	2.2421	2.0786	2.0786	3.2840	3.2840
C2	1.3690		2.1988	1.3629	2.2389	1.0789	3.1937	2.1848	3.2876
C3	1.3690	2.1988		2.2389	1.3629	3.1937	1.0789	3.2876	2.1848
C4	2.2421	1.3629	2.2389		1.4350	2.2501	3.3106	1.0804	2.2597
C5	2.2421	2.2389	1.3629	1.4350		3.3106	2.2501	2.2597	1.0804
H6	2.0786	1.0789	3.1937	2.2501	3.3106		4.1093	2.7549	4.3438
H7	2.0786	3.1937	1.0789	3.3106	2.2501	4.1093		4.3438	2.7549
H8	3.2840	2.1848	3.2876	1.0804	2.2597	2.7549	4.3438		2.7448
H9	3.2840	3.2876	2.1848	2.2597	1.0804	4.3438	2.7549	2.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.307	O1	C2	H6	115.725
O1	C3	C5	110.307	O1	C3	H7	115.725
C2	O1	C3	106.842	C2	C4	C5	106.272
C2	C4	H8	126.418	C3	C5	C4	106.272
C3	C5	H9	126.418	C4	C2	H6	133.968
C4	C5	H9	127.310	C5	C3	H7	133.968
C5	C4	H8	127.310

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.558
2	C	0.062
3	C	0.062
4	C	-0.049
5	C	-0.049
6	H	0.140
7	H	0.140
8	H	0.126
9	H	0.126

<r²>	81.954
(<r²>)^1/2	9.053

All results from a given calculation for C4H4O (Furan)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄O (Furan)