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	hartrees
Energy at 0K	-230.126545
Energy at 298.15K
HF Energy	-230.126545
Nuclear repulsion energy	161.296619

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	3281	3178	0.04	210.06	0.12	0.22
2	A₁	3252	3150	0.36	39.85	0.24	0.38
3	A₁	1510	1463	17.86	44.66	0.13	0.23
4	A₁	1415	1370	3.98	18.94	0.32	0.48
5	A₁	1167	1130	0.14	29.01	0.17	0.29
6	A₁	1085	1051	11.52	7.10	0.09	0.16
7	A₁	1014	982	41.44	1.35	0.17	0.29
8	A₁	889	861	16.14	0.33	0.73	0.85
9	A₂	894	866	0.00	0.49	0.75	0.86
10	A₂	739	716	0.00	0.02	0.75	0.86
11	A₂	618	599	0.00	0.03	0.75	0.86
12	B₁	859	832	0.01	0.81	0.75	0.86
13	B₁	761	737	101.19	0.23	0.75	0.86
14	B₁	624	605	23.09	1.13	0.75	0.86
15	B₂	3274	3172	0.41	14.75	0.75	0.86
16	B₂	3242	3141	2.46	94.83	0.75	0.86
17	B₂	1592	1543	0.16	0.36	0.75	0.86
18	B₂	1296	1256	0.16	0.50	0.75	0.86
19	B₂	1198	1161	18.23	0.58	0.75	0.86
20	B₂	1062	1028	1.00	4.72	0.75	0.86
21	B₂	895	867	0.78	2.96	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
C2	1.093	0.346
C3	-1.093	0.346
C4	0.716	-0.955
C5	-0.716	-0.955
H6	2.046	0.840
H7	-2.046	0.840
H8	1.369	-1.809
H9	-1.369	-1.809

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3602	1.3602	2.2293	2.2293	2.0703	2.0703	3.2663	3.2663
C2	1.3602		2.1850	1.3543	2.2278	1.0741	3.1772	2.1729	3.2720
C3	1.3602	2.1850		2.2278	1.3543	3.1772	1.0741	3.2720	2.1729
C4	2.2293	1.3543	2.2278		1.4320	2.2343	3.2942	1.0755	2.2535
C5	2.2293	2.2278	1.3543	1.4320		3.2942	2.2343	2.2535	1.0755
H6	2.0703	1.0741	3.1772	2.2343	3.2942		4.0920	2.7346	4.3226
H7	2.0703	3.1772	1.0741	3.2942	2.2343	4.0920		4.3226	2.7346
H8	3.2663	2.1729	3.2720	1.0755	2.2535	2.7346	4.3226		2.7388
H9	3.2663	3.2720	2.1729	2.2535	1.0755	4.3226	2.7346	2.7388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.420	O1	C2	H6	116.032
O1	C3	C5	110.420	O1	C3	H7	116.032
C2	O1	C3	106.876	C2	C4	C5	106.142
C2	C4	H8	126.445	C3	C5	C4	106.142
C3	C5	H9	126.445	C4	C2	H6	133.548
C4	C5	H9	127.413	C5	C3	H7	133.548
C5	C4	H8	127.413

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/cc-pVQZ

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	-0.279
2	C	0.067
3	C	0.067
4	C	-0.190
5	C	-0.190
6	H	0.146
7	H	0.146
8	H	0.116
9	H	0.116

<r²>	81.251
(<r²>)^1/2	9.014

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)