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	hartrees
Energy at 0K	-229.784973
Energy at 298.15K
HF Energy	-229.549172
Nuclear repulsion energy	160.726423

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	3334	3163	0.02	184.83	0.13	0.23
2	A₁	3303	3134	1.19	37.75	0.22	0.36
3	A₁	1540	1461	17.98	28.96	0.24	0.39
4	A₁	1444	1370	4.87	13.65	0.44	0.61
5	A₁	1182	1121	0.05	23.69	0.30	0.46
6	A₁	1108	1051	8.57	8.92	0.18	0.30
7	A₁	1032	979	39.32	1.54	0.18	0.30
8	A₁	887	842	15.72	0.56	0.72	0.83
9	A₂	847	804	0.00	1.25	0.75	0.86
10	A₂	719	682	0.00	2.18	0.75	0.86
11	A₂	607	575	0.00	0.06	0.75	0.86
12	B₁	824	781	1.18	0.28	0.75	0.86
13	B₁	759	720	85.95	0.93	0.75	0.86
14	B₁	624	592	18.54	2.24	0.75	0.86
15	B₂	3329	3158	1.94	18.22	0.75	0.86
16	B₂	3292	3123	2.53	93.94	0.75	0.86
17	B₂	1618	1535	0.53	0.10	0.75	0.86
18	B₂	1309	1242	0.38	0.69	0.75	0.86
19	B₂	1234	1171	21.14	1.38	0.75	0.86
20	B₂	1082	1026	0.75	4.09	0.75	0.86
21	B₂	893	848	0.31	3.59	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.162
C2	1.095	0.347
C3	-1.095	0.347
C4	0.717	-0.960
C5	-0.717	-0.960
H6	2.049	0.849
H7	-2.049	0.849
H8	1.372	-1.818
H9	-1.372	-1.818

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3651	1.3651	2.2401	2.2401	2.0727	2.0727	3.2809	3.2809
C2	1.3651		2.1898	1.3607	2.2339	1.0778	3.1835	2.1825	3.2824
C3	1.3651	2.1898		2.2339	1.3607	3.1835	1.0778	3.2824	2.1825
C4	2.2401	1.3607	2.2339		1.4334	2.2464	3.3046	1.0796	2.2584
C5	2.2401	2.2339	1.3607	1.4334		3.3046	2.2464	2.2584	1.0796
H6	2.0727	1.0778	3.1835	2.2464	3.3046		4.0977	2.7509	4.3377
H7	2.0727	3.1835	1.0778	3.3046	2.2464	4.0977		4.3377	2.7509
H8	3.2809	2.1825	3.2824	1.0796	2.2584	2.7509	4.3377		2.7449
H9	3.2809	3.2824	2.1825	2.2584	1.0796	4.3377	2.7509	2.7449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.535	O1	C2	H6	115.588
O1	C3	C5	110.535	O1	C3	H7	115.588
C2	O1	C3	106.658	C2	C4	C5	106.136
C2	C4	H8	126.463	C3	C5	C4	106.136
C3	C5	H9	126.463	C4	C2	H6	133.877
C4	C5	H9	127.401	C5	C3	H7	133.877
C5	C4	H8	127.401

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	-0.405
2	C	0.070
3	C	0.070
4	C	-0.200
5	C	-0.200
6	H	0.172
7	H	0.172
8	H	0.161
9	H	0.161

<r²>	81.299
(<r²>)^1/2	9.017

All results from a given calculation for C4H4O (Furan)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)