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	hartrees
Energy at 0K	-229.926537
Energy at 298.15K
HF Energy	-229.926537
Nuclear repulsion energy	160.115587

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	3229	3229	0.00	206.65	0.15	0.26
2	A₁	3196	3196	6.86	42.25	0.25	0.40
3	A₁	1478	1478	16.00	34.23	0.19	0.33
4	A₁	1387	1387	3.08	13.41	0.42	0.59
5	A₁	1144	1144	0.21	26.26	0.22	0.35
6	A₁	1075	1075	7.55	6.84	0.22	0.36
7	A₁	993	993	41.70	1.46	0.17	0.28
8	A₁	872	872	17.35	0.55	0.70	0.83
9	A₂	824	824	0.00	0.93	0.75	0.86
10	A₂	675	675	0.00	0.22	0.75	0.86
11	A₂	599	599	0.00	0.01	0.75	0.86
12	B₁	784	784	2.46	0.01	0.75	0.86
13	B₁	718	718	107.47	0.87	0.75	0.86
14	B₁	609	609	20.48	1.89	0.75	0.86
15	B₂	3223	3223	8.10	20.22	0.75	0.86
16	B₂	3184	3184	5.05	107.54	0.75	0.86
17	B₂	1556	1556	0.42	0.34	0.75	0.86
18	B₂	1258	1258	0.01	0.78	0.75	0.86
19	B₂	1160	1160	19.83	1.02	0.75	0.86
20	B₂	1030	1030	1.37	4.37	0.75	0.86
21	B₂	883	883	0.34	3.19	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.166
C2	1.100	0.348
C3	-1.100	0.348
C4	0.719	-0.964
C5	-0.719	-0.964
H6	2.055	0.856
H7	-2.055	0.856
H8	1.376	-1.826
H9	-1.376	-1.826

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3711	1.3711	2.2478	2.2478	2.0784	2.0784	3.2929	3.2929
C2	1.3711		2.2002	1.3660	2.2423	1.0816	3.1958	2.1910	3.2945
C3	1.3711	2.2002		2.2423	1.3660	3.1958	1.0816	3.2945	2.1910
C4	2.2478	1.3660	2.2423		1.4372	2.2576	3.3172	1.0838	2.2646
C5	2.2478	2.2423	1.3660	1.4372		3.3172	2.2576	2.2646	1.0838
H6	2.0784	1.0816	3.1958	2.2576	3.3172		4.1102	2.7662	4.3542
H7	2.0784	3.1958	1.0816	3.3172	2.2576	4.1102		4.3542	2.7662
H8	3.2929	2.1910	3.2945	1.0838	2.2646	2.7662	4.3542		2.7511
H9	3.2929	3.2945	2.1910	2.2646	1.0838	4.3542	2.7662	2.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.423	O1	C2	H6	115.354
O1	C3	C5	110.423	O1	C3	H7	115.354
C2	O1	C3	106.717	C2	C4	C5	106.218
C2	C4	H8	126.471	C3	C5	C4	106.218
C3	C5	H9	126.471	C4	C2	H6	134.223
C4	C5	H9	127.310	C5	C3	H7	134.223
C5	C4	H8	127.310

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B97D3/6-311G*

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	-0.215
2	C	-0.032
3	C	-0.032
4	C	-0.245
5	C	-0.245
6	H	0.200
7	H	0.200
8	H	0.184
9	H	0.184

<r²>	81.923
(<r²>)^1/2	9.051

All results from a given calculation for C4H4O (Furan)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)