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	hartrees
Energy at 0K	-227.037681
Energy at 298.15K
HF Energy	-227.037681
Nuclear repulsion energy	158.811785

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	3572	3154	7.48	95.83	0.12	0.21
2	A₁	3534	3120	26.96	23.05	0.48	0.65
3	A₁	1636	1445	5.27	15.92	0.33	0.49
4	A₁	1532	1352	14.91	16.76	0.46	0.63
5	A₁	1231	1087	1.22	22.70	0.29	0.45
6	A₁	1154	1019	1.12	10.37	0.50	0.66
7	A₁	1080	953	12.37	1.28	0.22	0.37
8	A₁	909	802	6.93	0.14	0.52	0.69
9	A₂	955	843	0.00	1.06	0.75	0.86
10	A₂	787	695	0.00	2.48	0.75	0.86
11	A₂	640	565	0.00	0.27	0.75	0.86
12	B₁	918	810	0.03	0.78	0.75	0.86
13	B₁	793	700	44.19	0.37	0.75	0.86
14	B₁	618	546	1.96	1.47	0.75	0.86
15	B₂	3556	3140	26.38	2.97	0.75	0.86
16	B₂	3525	3112	13.55	65.36	0.75	0.86
17	B₂	1736	1533	4.41	0.10	0.75	0.86
18	B₂	1393	1230	6.07	0.18	0.75	0.86
19	B₂	1291	1140	3.36	2.06	0.75	0.86
20	B₂	1142	1008	1.87	6.09	0.75	0.86
21	B₂	922	814	0.01	3.58	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.193
C2	1.106	0.342
C3	-1.106	0.342
C4	0.719	-0.969
C5	-0.719	-0.969
H6	2.084	0.829
H7	-2.084	0.829
H8	1.374	-1.840
H9	-1.374	-1.840

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3958	1.3958	2.2788	2.2788	2.1157	2.1157	3.3298	3.3298
C2	1.3958		2.2117	1.3666	2.2469	1.0931	3.2271	2.1978	3.3029
C3	1.3958	2.2117		2.2469	1.3666	3.2271	1.0931	3.3029	2.1978
C4	2.2788	1.3666	2.2469		1.4382	2.2578	3.3305	1.0896	2.2672
C5	2.2788	2.2469	1.3666	1.4382		3.3305	2.2578	2.2672	1.0896
H6	2.1157	1.0931	3.2271	2.2578	3.3305		4.1683	2.7619	4.3686
H7	2.1157	3.2271	1.0931	3.3305	2.2578	4.1683		4.3686	2.7619
H8	3.3298	2.1978	3.3029	1.0896	2.2672	2.7619	4.3686		2.7485
H9	3.3298	3.3029	2.1978	2.2672	1.0896	4.3686	2.7619	2.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.160	O1	C2	H6	115.897
O1	C3	C5	111.160	O1	C3	H7	115.897
C2	O1	C3	104.797	C2	C4	C5	106.442
C2	C4	H8	126.595	C3	C5	C4	106.442
C3	C5	H9	126.595	C4	C2	H6	132.943
C4	C5	H9	126.964	C5	C3	H7	132.943
C5	C4	H8	126.964

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B1B95/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	-0.131
2	C	-0.003
3	C	-0.003
4	C	-0.119
5	C	-0.119
6	H	0.098
7	H	0.098
8	H	0.090
9	H	0.090

<r²>	81.738
(<r²>)^1/2	9.041

All results from a given calculation for C4H4O (Furan)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₄H₄O (Furan)