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	hartrees
Energy at 0K	-226.871873
Energy at 298.15K
HF Energy	-226.871873
Nuclear repulsion energy	158.671474

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	3585	3163	7.34	93.89	0.12	0.21
2	A₁	3547	3129	28.26	21.76	0.50	0.67
3	A₁	1639	1446	4.86	15.64	0.33	0.49
4	A₁	1534	1353	15.16	16.95	0.46	0.63
5	A₁	1234	1089	1.14	22.45	0.30	0.46
6	A₁	1157	1021	1.05	9.95	0.49	0.66
7	A₁	1083	955	12.36	1.25	0.20	0.34
8	A₁	917	809	6.81	0.14	0.47	0.64
9	A₂	955	843	0.00	1.04	0.75	0.86
10	A₂	786	694	0.00	2.27	0.75	0.86
11	A₂	643	567	0.00	0.28	0.75	0.86
12	B₁	918	810	0.03	0.70	0.75	0.86
13	B₁	794	700	45.53	0.36	0.75	0.86
14	B₁	622	548	1.82	1.46	0.75	0.86
15	B₂	3569	3148	27.99	2.55	0.75	0.86
16	B₂	3538	3121	13.45	64.12	0.75	0.86
17	B₂	1737	1532	4.45	0.09	0.75	0.86
18	B₂	1397	1232	6.01	0.17	0.75	0.86
19	B₂	1294	1142	3.30	2.00	0.75	0.86
20	B₂	1146	1011	1.93	5.98	0.75	0.86
21	B₂	930	820	0.01	3.47	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.195
C2	1.107	0.342
C3	-1.107	0.342
C4	0.720	-0.970
C5	-0.720	-0.970
H6	2.085	0.830
H7	-2.085	0.830
H8	1.374	-1.842
H9	-1.374	-1.842

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3973	1.3973	2.2811	2.2811	2.1168	2.1168	3.3329	3.3329
C2	1.3973		2.2138	1.3677	2.2489	1.0935	3.2293	2.2000	3.3051
C3	1.3973	2.2138		2.2489	1.3677	3.2293	1.0935	3.3051	2.2000
C4	2.2811	1.3677	2.2489		1.4396	2.2594	3.3330	1.0901	2.2681
C5	2.2811	2.2489	1.3677	1.4396		3.3330	2.2594	2.2681	1.0901
H6	2.1168	1.0935	3.2293	2.2594	3.3330		4.1705	2.7651	4.3711
H7	2.1168	3.2293	1.0935	3.3330	2.2594	4.1705		4.3711	2.7651
H8	3.3329	2.2000	3.3051	1.0901	2.2681	2.7651	4.3711		2.7480
H9	3.3329	3.3051	2.2000	2.2681	1.0901	4.3711	2.7651	2.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.169	O1	C2	H6	115.858
O1	C3	C5	111.169	O1	C3	H7	115.858
C2	O1	C3	104.778	C2	C4	C5	106.442
C2	C4	H8	126.677	C3	C5	C4	106.442
C3	C5	H9	126.677	C4	C2	H6	132.973
C4	C5	H9	126.881	C5	C3	H7	132.973
C5	C4	H8	126.881

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/STO-3G

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	-0.123
2	C	-0.009
3	C	-0.009
4	C	-0.121
5	C	-0.121
6	H	0.099
7	H	0.099
8	H	0.092
9	H	0.092

<r²>	81.829
(<r²>)^1/2	9.046

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₄H₄O (Furan)