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	hartrees
Energy at 0K	-229.825143
Energy at 298.15K
HF Energy	-229.825143
Nuclear repulsion energy	160.403356

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	3210	3210	0.01	226.75	0.12	0.21
2	A₁	3183	3183	0.26	34.75	0.30	0.46
3	A₁	1467	1467	17.18	56.18	0.11	0.19
4	A₁	1377	1377	2.42	14.66	0.34	0.51
5	A₁	1135	1135	0.13	34.07	0.11	0.21
6	A₁	1070	1070	7.43	7.95	0.11	0.20
7	A₁	990	990	41.40	1.94	0.22	0.36
8	A₁	859	859	12.88	0.13	0.69	0.82
9	A₂	851	851	0.00	0.29	0.75	0.86
10	A₂	696	696	0.00	2.08	0.75	0.86
11	A₂	597	597	0.00	0.03	0.75	0.86
12	B₁	813	813	0.07	1.46	0.75	0.86
13	B₁	727	727	111.30	0.06	0.75	0.86
14	B₁	610	610	19.55	0.73	0.75	0.86
15	B₂	3203	3203	0.22	13.03	0.75	0.86
16	B₂	3172	3172	2.00	102.46	0.75	0.86
17	B₂	1543	1543	0.00	0.09	0.75	0.86
18	B₂	1244	1244	0.13	0.68	0.75	0.86
19	B₂	1168	1168	16.59	0.18	0.75	0.86
20	B₂	1028	1028	2.45	4.75	0.75	0.86
21	B₂	861	861	0.58	2.37	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.164
C2	1.097	0.348
C3	-1.097	0.348
C4	0.716	-0.962
C5	-0.716	-0.962
H6	2.057	0.851
H7	-2.057	0.851
H8	1.376	-1.823
H9	-1.376	-1.823

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3668	1.3668	2.2436	2.2436	2.0804	2.0804	3.2891	3.2891
C2	1.3668		2.1935	1.3645	2.2372	1.0837	3.1933	2.1895	3.2912
C3	1.3668	2.1935		2.2372	1.3645	3.1933	1.0837	3.2912	2.1895
C4	2.2436	1.3645	2.2372		1.4330	2.2548	3.3134	1.0849	2.2631
C5	2.2436	2.2372	1.3645	1.4330		3.3134	2.2548	2.2631	1.0849
H6	2.0804	1.0837	3.1933	2.2548	3.3134		4.1135	2.7596	4.3518
H7	2.0804	3.1933	1.0837	3.3134	2.2548	4.1135		4.3518	2.7596
H8	3.2891	2.1895	3.2912	1.0849	2.2631	2.7596	4.3518		2.7527
H9	3.2891	3.2912	2.1895	2.2631	1.0849	4.3518	2.7596	2.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.459	O1	C2	H6	115.720
O1	C3	C5	110.459	O1	C3	H7	115.720
C2	O1	C3	106.722	C2	C4	C5	106.180
C2	C4	H8	126.357	C3	C5	C4	106.180
C3	C5	H9	126.357	C4	C2	H6	133.822
C4	C5	H9	127.462	C5	C3	H7	133.822
C5	C4	H8	127.462

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBEultrafine/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	-0.565
2	C	0.105
3	C	0.105
4	C	-0.089
5	C	-0.089
6	H	0.140
7	H	0.140
8	H	0.126
9	H	0.126

<r²>	82.056
(<r²>)^1/2	9.058

All results from a given calculation for C4H4O (Furan)

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

States and conformations

All results from a given calculation for C₄H₄O (Furan)