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	hartrees
Energy at 0K	-229.806018
Energy at 298.15K
HF Energy	-229.806018
Nuclear repulsion energy	161.580102

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	3308	3170	0.02	195.19	0.14	0.25
2	A₁	3278	3142	1.49	30.51	0.29	0.45
3	A₁	1542	1478	21.09	35.56	0.19	0.32
4	A₁	1440	1380	2.50	14.02	0.41	0.58
5	A₁	1181	1132	0.91	26.62	0.21	0.35
6	A₁	1116	1070	17.02	5.62	0.24	0.39
7	A₁	1030	987	43.31	0.75	0.23	0.37
8	A₁	894	857	13.84	0.65	0.71	0.83
9	A₂	875	839	0.00	0.93	0.75	0.86
10	A₂	734	703	0.00	0.22	0.75	0.86
11	A₂	619	593	0.00	0.01	0.75	0.86
12	B₁	842	807	0.00	0.27	0.75	0.86
13	B₁	760	728	113.28	0.81	0.75	0.86
14	B₁	633	606	26.29	1.89	0.75	0.86
15	B₂	3301	3164	3.01	13.91	0.75	0.86
16	B₂	3266	3131	2.76	98.62	0.75	0.86
17	B₂	1621	1554	0.78	0.51	0.75	0.86
18	B₂	1293	1239	0.30	0.69	0.75	0.86
19	B₂	1238	1187	19.00	0.38	0.75	0.86
20	B₂	1074	1030	4.24	4.60	0.75	0.86
21	B₂	898	860	0.33	3.80	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.153
C2	1.086	0.348
C3	-1.086	0.348
C4	0.715	-0.956
C5	-0.715	-0.956
H6	2.040	0.851
H7	-2.040	0.851
H8	1.373	-1.812
H9	-1.373	-1.812

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3522	1.3522	2.2268	2.2268	2.0623	2.0623	3.2675	3.2675
C2	1.3522		2.1723	1.3555	2.2232	1.0784	3.1664	2.1786	3.2729
C3	1.3522	2.1723		2.2232	1.3555	3.1664	1.0784	3.2729	2.1786
C4	2.2268	1.3555	2.2232		1.4294	2.2407	3.2944	1.0800	2.2565
C5	2.2268	2.2232	1.3555	1.4294		3.2944	2.2407	2.2565	1.0800
H6	2.0623	1.0784	3.1664	2.2407	3.2944		4.0800	2.7451	4.3290
H7	2.0623	3.1664	1.0784	3.2944	2.2407	4.0800		4.3290	2.7451
H8	3.2675	2.1786	3.2729	1.0800	2.2565	2.7451	4.3290		2.7462
H9	3.2675	3.2729	2.1786	2.2565	1.0800	4.3290	2.7451	2.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.652	O1	C2	H6	115.627
O1	C3	C5	110.652	O1	C3	H7	115.627
C2	O1	C3	106.887	C2	C4	C5	105.905
C2	C4	H8	126.532	C3	C5	C4	105.905
C3	C5	H9	126.532	C4	C2	H6	133.721
C4	C5	H9	127.563	C5	C3	H7	133.721
C5	C4	H8	127.563

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/6-311G*

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	-0.220
2	C	-0.040
3	C	-0.040
4	C	-0.288
5	C	-0.288
6	H	0.226
7	H	0.226
8	H	0.212
9	H	0.212

<r²>	80.779
(<r²>)^1/2	8.988

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)