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	hartrees
Energy at 0K	-229.789475
Energy at 298.15K
HF Energy	-229.789475
Nuclear repulsion energy	161.021190

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	3313	3313	0.03	215.10	0.11	0.20
2	A₁	3284	3284	0.01	31.79	0.29	0.45
3	A₁	1535	1535	21.96	72.45	0.11	0.19
4	A₁	1431	1431	1.31	14.55	0.38	0.55
5	A₁	1173	1173	0.86	37.16	0.10	0.19
6	A₁	1106	1106	12.94	5.66	0.15	0.27
7	A₁	1020	1020	43.13	1.36	0.27	0.43
8	A₁	886	886	12.50	0.11	0.55	0.71
9	A₂	882	882	0.00	0.44	0.75	0.86
10	A₂	735	735	0.00	1.47	0.75	0.86
11	A₂	614	614	0.00	0.06	0.75	0.86
12	B₁	855	855	0.80	1.63	0.75	0.86
13	B₁	762	762	112.12	0.03	0.75	0.86
14	B₁	628	628	24.02	0.86	0.75	0.86
15	B₂	3306	3306	0.08	12.11	0.75	0.86
16	B₂	3273	3273	2.10	98.10	0.75	0.86
17	B₂	1612	1612	0.00	0.15	0.75	0.86
18	B₂	1271	1271	0.43	0.61	0.75	0.86
19	B₂	1228	1228	17.00	0.03	0.75	0.86
20	B₂	1062	1062	3.25	5.10	0.75	0.86
21	B₂	887	887	0.84	2.33	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
C2	1.090	0.350
C3	-1.090	0.350
C4	0.716	-0.959
C5	-0.716	-0.959
H6	2.051	0.850
H7	-2.051	0.850
H8	1.379	-1.817
H9	-1.379	-1.817

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3564	1.3564	2.2333	2.2333	2.0740	2.0740	3.2779	3.2779
C2	1.3564		2.1809	1.3610	2.2309	1.0831	3.1812	2.1860	3.2857
C3	1.3564	2.1809		2.2309	1.3610	3.1812	1.0831	3.2857	2.1860
C4	2.2333	1.3610	2.2309		1.4326	2.2479	3.3061	1.0845	2.2647
C5	2.2333	2.2309	1.3610	1.4326		3.3061	2.2479	2.2647	1.0845
H6	2.0740	1.0831	3.1812	2.2479	3.3061		4.1025	2.7501	4.3453
H7	2.0740	3.1812	1.0831	3.3061	2.2479	4.1025		4.3453	2.7501
H8	3.2779	2.1860	3.2857	1.0845	2.2647	2.7501	4.3453		2.7589
H9	3.2779	3.2857	2.1860	2.2647	1.0845	4.3453	2.7501	2.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.536	O1	C2	H6	116.017
O1	C3	C5	110.536	O1	C3	H7	116.017
C2	O1	C3	107.017	C2	C4	C5	105.956
C2	C4	H8	126.350	C3	C5	C4	105.956
C3	C5	H9	126.350	C4	C2	H6	133.447
C4	C5	H9	127.694	C5	C3	H7	133.447
C5	C4	H8	127.694

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	-0.246
2	C	0.487
3	C	0.487
4	C	1.316
5	C	1.316
6	H	-0.803
7	H	-0.803
8	H	-0.876
9	H	-0.876

<r²>	81.489
(<r²>)^1/2	9.027

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)