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	hartrees
Energy at 0K	-229.986049
Energy at 298.15K
HF Energy	-229.986049
Nuclear repulsion energy	158.361918

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	3341	3211	0.32	170.67	0.13	0.23
2	A₁	3296	3169	0.46	32.91	0.21	0.35
3	A₁	1490	1432	15.15	52.06	0.26	0.41
4	A₁	1403	1349	5.12	10.78	0.38	0.55
5	A₁	1155	1110	0.69	24.32	0.28	0.44
6	A₁	1076	1035	0.29	9.71	0.12	0.21
7	A₁	990	952	53.01	5.34	0.22	0.37
8	A₁	872	838	19.87	2.05	0.73	0.84
9	A₂	926	890	0.00	0.31	0.75	0.86
10	A₂	752	723	0.00	2.49	0.75	0.86
11	A₂	615	592	0.00	0.01	0.75	0.86
12	B₁	883	849	1.49	3.99	0.75	0.86
13	B₁	769	739	173.14	0.67	0.75	0.86
14	B₁	605	581	25.63	3.36	0.75	0.86
15	B₂	3330	3201	1.15	16.35	0.75	0.86
16	B₂	3282	3155	4.03	74.42	0.75	0.86
17	B₂	1578	1517	0.91	0.41	0.75	0.86
18	B₂	1283	1233	0.76	0.51	0.75	0.86
19	B₂	1184	1138	27.25	1.66	0.75	0.86
20	B₂	1038	998	1.55	3.98	0.75	0.86
21	B₂	889	855	0.04	6.91	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.181
C2	1.123	0.347
C3	-1.123	0.347
C4	0.725	-0.970
C5	-0.725	-0.970
H6	2.079	0.846
H7	-2.079	0.846
H8	1.374	-1.834
H9	-1.374	-1.834

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3985	1.3985	2.2700	2.2700	2.1055	2.1055	3.3131	3.3131
C2	1.3985		2.2456	1.3759	2.2694	1.0780	3.2400	2.1955	3.3151
C3	1.3985	2.2456		2.2694	1.3759	3.2400	1.0780	3.3151	2.1955
C4	2.2700	1.3759	2.2694		1.4505	2.2646	3.3404	1.0802	2.2698
C5	2.2700	2.2694	1.3759	1.4505		3.3404	2.2646	2.2698	1.0802
H6	2.1055	1.0780	3.2400	2.2646	3.3404		4.1572	2.7708	4.3702
H7	2.1055	3.2400	1.0780	3.3404	2.2646	4.1572		4.3702	2.7708
H8	3.3131	2.1955	3.3151	1.0802	2.2698	2.7708	4.3702		2.7475
H9	3.3131	3.3151	2.1955	2.2698	1.0802	4.3702	2.7708	2.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.804	O1	C2	H6	115.855
O1	C3	C5	109.804	O1	C3	H7	115.855
C2	O1	C3	106.803	C2	C4	C5	106.795
C2	C4	H8	126.310	C3	C5	C4	106.795
C3	C5	H9	126.310	C4	C2	H6	134.342
C4	C5	H9	126.895	C5	C3	H7	134.342
C5	C4	H8	126.895

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/SDD

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	-0.244
2	C	-0.124
3	C	-0.124
4	C	-0.261
5	C	-0.261
6	H	0.257
7	H	0.257
8	H	0.250
9	H	0.250

<r²>	83.411
(<r²>)^1/2	9.133

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₄O (Furan)