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	hartrees
Energy at 0K	-227.040058
Energy at 298.15K
HF Energy	-227.040058
Nuclear repulsion energy	158.177236

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	3554	3145	6.38	97.01	0.12	0.21
2	A₁	3517	3112	25.82	21.99	0.51	0.67
3	A₁	1619	1433	4.19	15.39	0.33	0.49
4	A₁	1516	1342	14.97	17.13	0.46	0.63
5	A₁	1221	1080	0.81	22.73	0.31	0.47
6	A₁	1145	1013	0.72	9.94	0.45	0.62
7	A₁	1071	947	11.89	1.41	0.15	0.27
8	A₁	907	803	6.69	0.17	0.46	0.63
9	A₂	941	832	0.00	1.05	0.75	0.86
10	A₂	771	683	0.00	2.26	0.75	0.86
11	A₂	635	562	0.00	0.26	0.75	0.86
12	B₁	903	799	0.05	0.76	0.75	0.86
13	B₁	783	693	45.74	0.34	0.75	0.86
14	B₁	613	542	1.55	1.46	0.75	0.86
15	B₂	3538	3131	26.24	2.25	0.75	0.86
16	B₂	3507	3104	12.03	66.25	0.75	0.86
17	B₂	1715	1517	4.13	0.11	0.75	0.86
18	B₂	1378	1220	5.31	0.23	0.75	0.86
19	B₂	1278	1131	3.81	2.11	0.75	0.86
20	B₂	1135	1005	1.68	5.88	0.75	0.86
21	B₂	921	815	0.01	3.50	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.200
C2	1.111	0.342
C3	-1.111	0.342
C4	0.721	-0.973
C5	-0.721	-0.973
H6	2.091	0.832
H7	-2.091	0.832
H8	1.376	-1.847
H9	-1.376	-1.847

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.4033	1.4033	2.2892	2.2892	2.1228	2.1228	3.3428	3.3428
C2	1.4033		2.2216	1.3714	2.2553	1.0953	3.2387	2.2048	3.3132
C3	1.4033	2.2216		2.2553	1.3714	3.2387	1.0953	3.3132	2.2048
C4	2.2892	1.3714	2.2553		1.4429	2.2652	3.3413	1.0920	2.2726
C5	2.2892	2.2553	1.3714	1.4429		3.3413	2.2652	2.2726	1.0920
H6	2.1228	1.0953	3.2387	2.2652	3.3413		4.1813	2.7718	4.3811
H7	2.1228	3.2387	1.0953	3.3413	2.2652	4.1813		4.3811	2.7718
H8	3.3428	2.2048	3.3132	1.0920	2.2726	2.7718	4.3811		2.7530
H9	3.3428	3.3132	2.2048	2.2726	1.0920	4.3811	2.7718	2.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.173	O1	C2	H6	115.787
O1	C3	C5	111.173	O1	C3	H7	115.787
C2	O1	C3	104.665	C2	C4	C5	106.495
C2	C4	H8	126.646	C3	C5	C4	106.495
C3	C5	H9	126.646	C4	C2	H6	133.040
C4	C5	H9	126.859	C5	C3	H7	133.040
C5	C4	H8	126.859

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3PW91/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	-0.122
2	C	-0.008
3	C	-0.008
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>	82.232
(<r²>)^1/2	9.068

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₄H₄O (Furan)