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	hartrees
Energy at 0K	-230.075410
Energy at 298.15K
HF Energy	-230.075410
Nuclear repulsion energy	160.953917

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	3282	3171	0.01	195.13	0.15	0.26
2	A₁	3249	3139	2.93	41.17	0.24	0.39
3	A₁	1516	1465	18.27	34.34	0.19	0.32
4	A₁	1419	1371	3.84	16.28	0.40	0.57
5	A₁	1169	1129	0.22	25.38	0.24	0.38
6	A₁	1089	1052	13.37	6.49	0.16	0.28
7	A₁	1016	982	44.06	1.08	0.17	0.29
8	A₁	890	860	16.16	0.61	0.73	0.85
9	A₂	867	837	0.00	1.04	0.75	0.86
10	A₂	722	697	0.00	0.30	0.75	0.86
11	A₂	615	594	0.00	0.02	0.75	0.86
12	B₁	831	803	0.21	0.13	0.75	0.86
13	B₁	751	726	108.52	0.88	0.75	0.86
14	B₁	624	603	24.79	1.89	0.75	0.86
15	B₂	3275	3165	4.05	19.08	0.75	0.86
16	B₂	3238	3129	3.83	100.75	0.75	0.86
17	B₂	1598	1544	0.78	0.43	0.75	0.86
18	B₂	1292	1249	0.08	0.68	0.75	0.86
19	B₂	1201	1161	19.88	0.81	0.75	0.86
20	B₂	1061	1025	1.80	4.57	0.75	0.86
21	B₂	897	867	0.39	3.64	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.159
C2	1.093	0.347
C3	-1.093	0.347
C4	0.717	-0.958
C5	-0.717	-0.958
H6	2.047	0.849
H7	-2.047	0.849
H8	1.373	-1.816
H9	-1.373	-1.816

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3622	1.3622	2.2351	2.2351	2.0702	2.0702	3.2762	3.2762
C2	1.3622		2.1869	1.3578	2.2318	1.0777	3.1803	2.1803	3.2802
C3	1.3622	2.1869		2.2318	1.3578	3.1803	1.0777	3.2802	2.1803
C4	2.2351	1.3578	2.2318		1.4347	2.2435	3.3025	1.0797	2.2596
C5	2.2351	2.2318	1.3578	1.4347		3.3025	2.2435	2.2596	1.0797
H6	2.0702	1.0777	3.1803	2.2435	3.3025		4.0938	2.7486	4.3356
H7	2.0702	3.1803	1.0777	3.3025	2.2435	4.0938		4.3356	2.7486
H8	3.2762	2.1803	3.2802	1.0797	2.2596	2.7486	4.3356		2.7463
H9	3.2762	3.2802	2.1803	2.2596	1.0797	4.3356	2.7486	2.7463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.523	O1	C2	H6	115.602
O1	C3	C5	110.523	O1	C3	H7	115.602
C2	O1	C3	106.788	C2	C4	C5	106.083
C2	C4	H8	126.512	C3	C5	C4	106.083
C3	C5	H9	126.512	C4	C2	H6	133.876
C4	C5	H9	127.405	C5	C3	H7	133.876
C5	C4	H8	127.405

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYPultrafine/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	-0.227
2	C	-0.040
3	C	-0.040
4	C	-0.262
5	C	-0.262
6	H	0.215
7	H	0.215
8	H	0.200
9	H	0.200

<r²>	81.367
(<r²>)^1/2	9.020

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)