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	hartrees
Energy at 0K	-229.762025
Energy at 298.15K
HF Energy	-229.762025
Nuclear repulsion energy	160.192560

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	3224	3191	0.01	211.26	0.12	0.21
2	A₁	3198	3165	0.74	22.16	0.46	0.63
3	A₁	1474	1459	14.23	28.08	0.21	0.35
4	A₁	1379	1365	3.58	10.25	0.43	0.60
5	A₁	1137	1126	0.26	26.23	0.21	0.35
6	A₁	1080	1069	6.09	10.12	0.24	0.38
7	A₁	993	983	35.24	1.57	0.31	0.47
8	A₁	858	849	12.36	0.14	0.75	0.86
9	A₂	820	811	0.00	0.81	0.75	0.86
10	A₂	693	686	0.00	1.48	0.75	0.86
11	A₂	596	590	0.00	0.06	0.75	0.86
12	B₁	777	769	4.00	0.56	0.75	0.86
13	B₁	731	724	76.45	0.44	0.75	0.86
14	B₁	611	605	12.13	1.88	0.75	0.86
15	B₂	3216	3183	1.39	9.35	0.75	0.86
16	B₂	3188	3155	1.71	106.82	0.75	0.86
17	B₂	1550	1534	0.46	0.16	0.75	0.86
18	B₂	1236	1223	0.00	0.89	0.75	0.86
19	B₂	1186	1173	16.00	1.12	0.75	0.86
20	B₂	1033	1022	2.43	4.07	0.75	0.86
21	B₂	860	851	0.20	2.84	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.166
C2	1.096	0.349
C3	-1.096	0.349
C4	0.718	-0.965
C5	-0.718	-0.965
H6	2.055	0.859
H7	-2.055	0.859
H8	1.379	-1.828
H9	-1.379	-1.828

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3667	1.3667	2.2484	2.2484	2.0781	2.0781	3.2956	3.2956
C2	1.3667		2.1925	1.3679	2.2403	1.0858	3.1924	2.1953	3.2964
C3	1.3667	2.1925		2.2403	1.3679	3.1924	1.0858	3.2964	2.1953
C4	2.2484	1.3679	2.2403		1.4358	2.2615	3.3190	1.0867	2.2673
C5	2.2484	2.2403	1.3679	1.4358		3.3190	2.2615	2.2673	1.0867
H6	2.0781	1.0858	3.1924	2.2615	3.3190		4.1105	2.7699	4.3600
H7	2.0781	3.1924	1.0858	3.3190	2.2615	4.1105		4.3600	2.7699
H8	3.2956	2.1953	3.2964	1.0867	2.2673	2.7699	4.3600		2.7580
H9	3.2956	3.2964	2.1953	2.2673	1.0867	4.3600	2.7699	2.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.610	O1	C2	H6	115.367
O1	C3	C5	110.610	O1	C3	H7	115.367
C2	O1	C3	106.662	C2	C4	C5	106.059
C2	C4	H8	126.469	C3	C5	C4	106.059
C3	C5	H9	126.469	C4	C2	H6	134.023
C4	C5	H9	127.472	C5	C3	H7	134.023
C5	C4	H8	127.472

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.106
2	C	-0.013
3	C	-0.013
4	C	-0.183
5	C	-0.183
6	H	0.136
7	H	0.136
8	H	0.113
9	H	0.113

<r²>	81.617
(<r²>)^1/2	9.034

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄O (Furan)