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	hartrees
Energy at 0K	-230.103758
Energy at 298.15K
HF Energy	-230.103758
Nuclear repulsion energy	161.035305

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	3289	3169	0.05	200.97	0.13	0.23
2	A₁	3259	3140	0.14	41.10	0.21	0.35
3	A₁	1512	1457	18.97	46.59	0.15	0.26
4	A₁	1414	1362	3.72	19.65	0.35	0.52
5	A₁	1168	1125	0.05	27.25	0.20	0.33
6	A₁	1084	1044	13.16	7.00	0.08	0.14
7	A₁	1014	977	46.92	1.51	0.15	0.27
8	A₁	890	857	15.99	0.98	0.73	0.84
9	A₂	873	841	0.00	0.93	0.75	0.86
10	A₂	734	707	0.00	0.00	0.75	0.86
11	A₂	605	583	0.00	0.04	0.75	0.86
12	B₁	847	816	0.04	0.31	0.75	0.86
13	B₁	756	728	113.00	0.48	0.75	0.86
14	B₁	620	597	23.63	1.28	0.75	0.86
15	B₂	3283	3163	0.19	15.67	0.75	0.86
16	B₂	3249	3130	2.38	91.61	0.75	0.86
17	B₂	1594	1535	0.20	0.50	0.75	0.86
18	B₂	1295	1248	0.15	0.65	0.75	0.86
19	B₂	1195	1151	20.17	0.66	0.75	0.86
20	B₂	1061	1022	1.51	4.76	0.75	0.86
21	B₂	895	863	0.61	4.30	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.158
C2	1.095	0.346
C3	-1.095	0.346
C4	0.717	-0.956
C5	-0.717	-0.956
H6	2.049	0.843
H7	-2.049	0.843
H8	1.370	-1.813
H9	-1.370	-1.813

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3636	1.3636	2.2327	2.2327	2.0731	2.0731	3.2718	3.2718
C2	1.3636		2.1898	1.3558	2.2308	1.0757	3.1829	2.1760	3.2763
C3	1.3636	2.1898		2.2308	1.3558	3.1829	1.0757	3.2763	2.1760
C4	2.2327	1.3558	2.2308		1.4331	2.2385	3.2991	1.0773	2.2555
C5	2.2327	2.2308	1.3558	1.4331		3.2991	2.2385	2.2555	1.0773
H6	2.0731	1.0757	3.1829	2.2385	3.2991		4.0979	2.7409	4.3290
H7	2.0731	3.1829	1.0757	3.2991	2.2385	4.0979		4.3290	2.7409
H8	3.2718	2.1760	3.2763	1.0773	2.2555	2.7409	4.3290		2.7398
H9	3.2718	3.2763	2.1760	2.2555	1.0773	4.3290	2.7409	2.7398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.382	O1	C2	H6	115.901
O1	C3	C5	110.382	O1	C3	H7	115.901
C2	O1	C3	106.829	C2	C4	C5	106.203
C2	C4	H8	126.466	C3	C5	C4	106.203
C3	C5	H9	126.466	C4	C2	H6	133.717
C4	C5	H9	127.331	C5	C3	H7	133.717
C5	C4	H8	127.331

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYPultrafine/TZVP

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	-0.151
2	C	-0.055
3	C	-0.055
4	C	-0.135
5	C	-0.135
6	H	0.131
7	H	0.131
8	H	0.135
9	H	0.135

<r²>	81.500
(<r²>)^1/2	9.028

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₄O (Furan)