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	hartrees
Energy at 0K	-229.750415
Energy at 298.15K
HF Energy	-229.750415
Nuclear repulsion energy	159.882471

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	3234	3190	0.01	211.68	0.12	0.21
2	A₁	3206	3162	0.99	29.36	0.32	0.48
3	A₁	1486	1465	16.15	29.97	0.25	0.40
4	A₁	1394	1375	2.84	10.42	0.48	0.65
5	A₁	1141	1125	0.25	26.25	0.25	0.40
6	A₁	1081	1066	7.03	10.10	0.29	0.45
7	A₁	997	984	37.23	1.77	0.30	0.47
8	A₁	858	846	12.92	0.29	0.68	0.81
9	A₂	834	823	0.00	1.14	0.75	0.86
10	A₂	684	675	0.00	2.44	0.75	0.86
11	A₂	595	587	0.00	0.05	0.75	0.86
12	B₁	789	779	1.59	0.66	0.75	0.86
13	B₁	726	716	83.39	0.82	0.75	0.86
14	B₁	610	602	13.69	2.24	0.75	0.86
15	B₂	3227	3183	1.42	14.58	0.75	0.86
16	B₂	3196	3152	2.14	106.46	0.75	0.86
17	B₂	1564	1543	0.34	0.11	0.75	0.86
18	B₂	1247	1230	0.18	0.94	0.75	0.86
19	B₂	1190	1173	15.72	1.21	0.75	0.86
20	B₂	1039	1024	2.59	4.73	0.75	0.86
21	B₂	859	847	0.18	3.40	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.169
C2	1.099	0.350
C3	-1.099	0.350
C4	0.718	-0.966
C5	-0.718	-0.966
H6	2.061	0.856
H7	-2.061	0.856
H8	1.379	-1.831
H9	-1.379	-1.831

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3709	1.3709	2.2529	2.2529	2.0844	2.0844	3.3016	3.3016
C2	1.3709		2.1984	1.3701	2.2439	1.0868	3.2003	2.1984	3.3011
C3	1.3709	2.1984		2.2439	1.3701	3.2003	1.0868	3.3011	2.1984
C4	2.2529	1.3701	2.2439		1.4365	2.2636	3.3233	1.0882	2.2686
C5	2.2529	2.2439	1.3701	1.4365		3.3233	2.2636	2.2686	1.0882
H6	2.0844	1.0868	3.2003	2.2636	3.3233		4.1215	2.7720	4.3649
H7	2.0844	3.2003	1.0868	3.3233	2.2636	4.1215		4.3649	2.7720
H8	3.3016	2.1984	3.3011	1.0882	2.2686	2.7720	4.3649		2.7584
H9	3.3016	3.3011	2.1984	2.2686	1.0882	4.3649	2.7720	2.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.555	O1	C2	H6	115.531
O1	C3	C5	110.555	O1	C3	H7	115.531
C2	O1	C3	106.604	C2	C4	C5	106.143
C2	C4	H8	126.453	C3	C5	C4	106.143
C3	C5	H9	126.453	C4	C2	H6	133.914
C4	C5	H9	127.404	C5	C3	H7	133.914
C5	C4	H8	127.404

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBE/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	-0.365
2	C	0.100
3	C	0.100
4	C	-0.143
5	C	-0.143
6	H	0.120
7	H	0.120
8	H	0.105
9	H	0.105

<r²>	81.891
(<r²>)^1/2	9.049

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)