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	hartrees
Energy at 0K	-228.712235
Energy at 298.15K
HF Energy	-228.712235
Nuclear repulsion energy	162.922572

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	3435	3107	0.02	169.01	0.13	0.23
2	A₁	3403	3078	0.63	30.43	0.27	0.42
3	A₁	1659	1501	32.53	90.89	0.07	0.13
4	A₁	1533	1387	3.94	35.01	0.21	0.35
5	A₁	1255	1135	0.45	35.66	0.14	0.24
6	A₁	1150	1041	43.29	5.92	0.07	0.12
7	A₁	1077	975	31.38	1.10	0.67	0.80
8	A₁	953	862	19.55	0.20	0.59	0.74
9	A₂	1018	921	0.00	2.19	0.75	0.86
10	A₂	856	774	0.00	1.96	0.75	0.86
11	A₂	661	598	0.00	0.20	0.75	0.86
12	B₁	1005	909	1.84	4.37	0.75	0.86
13	B₁	859	777	116.29	0.00	0.75	0.86
14	B₁	658	595	33.81	1.31	0.75	0.86
15	B₂	3428	3101	1.83	10.40	0.75	0.86
16	B₂	3391	3068	3.52	83.49	0.75	0.86
17	B₂	1738	1572	0.12	1.10	0.75	0.86
18	B₂	1407	1273	0.09	0.40	0.75	0.86
19	B₂	1303	1179	23.95	0.11	0.75	0.86
20	B₂	1155	1045	0.00	7.03	0.75	0.86
21	B₂	959	868	2.36	3.27	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.139
C2	1.079	0.344
C3	-1.079	0.344
C4	0.720	-0.943
C5	-0.720	-0.943
H6	2.028	0.830
H7	-2.028	0.830
H8	1.374	-1.787
H9	-1.374	-1.787

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3405	1.3405	2.2034	2.2034	2.0518	2.0518	3.2328	3.2328
C2	1.3405		2.1580	1.3361	2.2119	1.0664	3.1451	2.1510	3.2495
C3	1.3405	2.1580		2.2119	1.3361	3.1451	1.0664	3.2495	2.1510
C4	2.2034	1.3361	2.2119		1.4399	2.2034	3.2705	1.0677	2.2579
C5	2.2034	2.2119	1.3361	1.4399		3.2705	2.2034	2.2579	1.0677
H6	2.0518	1.0664	3.1451	2.2034	3.2705		4.0566	2.6970	4.2924
H7	2.0518	3.1451	1.0664	3.2705	2.2034	4.0566		4.2924	2.6970
H8	3.2328	2.1510	3.2495	1.0677	2.2579	2.6970	4.2924		2.7489
H9	3.2328	3.2495	2.1510	2.2579	1.0677	4.2924	2.6970	2.7489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.809	O1	C2	H6	116.495
O1	C3	C5	110.809	O1	C3	H7	116.495
C2	O1	C3	107.207	C2	C4	C5	105.588
C2	C4	H8	126.608	C3	C5	C4	105.588
C3	C5	H9	126.608	C4	C2	H6	132.696
C4	C5	H9	127.804	C5	C3	H7	132.696
C5	C4	H8	127.804

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: HF/daug-cc-pVTZ

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	-0.388
2	C	-0.966
3	C	-0.966
4	C	-0.578
5	C	-0.578
6	H	1.024
7	H	1.024
8	H	0.714
9	H	0.714

<r²>	80.107
(<r²>)^1/2	8.950

All results from a given calculation for C4H4O (Furan)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)