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	hartrees
Energy at 0K	-230.004632
Energy at 298.15K
HF Energy	-230.004632
Nuclear repulsion energy	161.627934

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	3322	3144	0.03	198.06	0.12	0.21
2	A₁	3295	3118	0.48	29.90	0.24	0.39
3	A₁	1546	1463	25.99	50.18	0.13	0.23
4	A₁	1436	1358	2.71	20.06	0.31	0.48
5	A₁	1183	1119	0.97	29.14	0.20	0.33
6	A₁	1111	1051	26.86	5.33	0.11	0.19
7	A₁	1028	972	40.44	0.47	0.26	0.42
8	A₁	898	850	14.66	1.06	0.68	0.81
9	A₂	902	853	0.00	0.85	0.75	0.86
10	A₂	771	730	0.00	0.05	0.75	0.86
11	A₂	610	577	0.00	0.06	0.75	0.86
12	B₁	887	839	0.41	0.42	0.75	0.86
13	B₁	778	736	114.11	0.30	0.75	0.86
14	B₁	630	596	26.31	1.26	0.75	0.86
15	B₂	3316	3137	0.06	11.22	0.75	0.86
16	B₂	3285	3109	1.55	85.37	0.75	0.86
17	B₂	1628	1541	0.27	0.56	0.75	0.86
18	B₂	1300	1230	0.55	0.86	0.75	0.86
19	B₂	1247	1180	21.02	0.14	0.75	0.86
20	B₂	1082	1024	3.31	5.12	0.75	0.86
21	B₂	898	849	0.53	5.25	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.151
C2	1.089	0.347
C3	-1.089	0.347
C4	0.717	-0.953
C5	-0.717	-0.953
H6	2.043	0.844
H7	-2.043	0.844
H8	1.372	-1.807
H9	-1.372	-1.807

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3537	1.3537	2.2232	2.2232	2.0656	2.0656	3.2612	3.2612
C2	1.3537		2.1773	1.3522	2.2246	1.0757	3.1704	2.1725	3.2703
C3	1.3537	2.1773		2.2246	1.3522	3.1704	1.0757	3.2703	2.1725
C4	2.2232	1.3522	2.2246		1.4332	2.2334	3.2928	1.0766	2.2566
C5	2.2232	2.2246	1.3522	1.4332		3.2928	2.2334	2.2566	1.0766
H6	2.0656	1.0757	3.1704	2.2334	3.2928		4.0851	2.7345	4.3230
H7	2.0656	3.1704	1.0757	3.2928	2.2334	4.0851		4.3230	2.7345
H8	3.2612	2.1725	3.2703	1.0766	2.2566	2.7345	4.3230		2.7444
H9	3.2612	3.2703	2.1725	2.2566	1.0766	4.3230	2.7345	2.7444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.495	O1	C2	H6	116.006
O1	C3	C5	110.495	O1	C3	H7	116.006
C2	O1	C3	107.067	C2	C4	C5	105.971
C2	C4	H8	126.511	C3	C5	C4	105.971
C3	C5	H9	126.511	C4	C2	H6	133.499
C4	C5	H9	127.518	C5	C3	H7	133.499
C5	C4	H8	127.518

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: M06-2X/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	-0.182
2	C	-0.048
3	C	-0.048
4	C	-0.183
5	C	-0.183
6	H	0.156
7	H	0.156
8	H	0.166
9	H	0.166

<r²>	80.987
(<r²>)^1/2	8.999

All results from a given calculation for C4H4O (Furan)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₄H₄O (Furan)