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	hartrees
Energy at 0K	-230.127851
Energy at 298.15K
HF Energy	-230.127851
Nuclear repulsion energy	161.276754

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	3179	0.04	202.02	0.12	0.21
2	A₁	3253	3151	0.24	39.94	0.24	0.38
3	A₁	1509	1462	19.15	64.15	0.10	0.18
4	A₁	1415	1371	3.60	24.61	0.28	0.44
5	A₁	1167	1130	0.12	33.44	0.13	0.23
6	A₁	1084	1050	11.82	7.09	0.05	0.09
7	A₁	1014	983	42.36	1.60	0.22	0.36
8	A₁	888	861	16.05	0.13	0.69	0.82
9	A₂	901	873	0.00	0.52	0.75	0.86
10	A₂	741	718	0.00	1.76	0.75	0.86
11	A₂	618	599	0.00	0.05	0.75	0.86
12	B₁	866	839	0.02	1.97	0.75	0.86
13	B₁	762	739	108.90	0.04	0.75	0.86
14	B₁	624	605	23.26	0.79	0.75	0.86
15	B₂	3275	3173	0.18	14.83	0.75	0.86
16	B₂	3242	3142	2.35	92.52	0.75	0.86
17	B₂	1591	1542	0.00	0.11	0.75	0.86
18	B₂	1296	1256	0.17	0.51	0.75	0.86
19	B₂	1197	1160	18.82	0.27	0.75	0.86
20	B₂	1061	1028	0.89	5.21	0.75	0.86
21	B₂	895	867	1.03	2.20	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	1.370	-1.809
H9	-1.370	-1.809

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3605	1.3605	2.2294	2.2294	2.0707	2.0707	3.2664	3.2664
C2	1.3605		2.1857	1.3545	2.2281	1.0741	3.1780	2.1728	3.2723
C3	1.3605	2.1857		2.2281	1.3545	3.1780	1.0741	3.2723	2.1728
C4	2.2294	1.3545	2.2281		1.4320	2.2345	3.2946	1.0755	2.2537
C5	2.2294	2.2281	1.3545	1.4320		3.2946	2.2345	2.2537	1.0755
H6	2.0707	1.0741	3.1780	2.2345	3.2946		4.0929	2.7345	4.3230
H7	2.0707	3.1780	1.0741	3.2946	2.2345	4.0929		4.3230	2.7345
H8	3.2664	2.1728	3.2723	1.0755	2.2537	2.7345	4.3230		2.7391
H9	3.2664	3.2723	2.1728	2.2537	1.0755	4.3230	2.7345	2.7391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.402	O1	C2	H6	116.046
O1	C3	C5	110.402	O1	C3	H7	116.046
C2	O1	C3	106.889	C2	C4	C5	106.154
C2	C4	H8	126.425	C3	C5	C4	106.154
C3	C5	H9	126.425	C4	C2	H6	133.552
C4	C5	H9	127.421	C5	C3	H7	133.552
C5	C4	H8	127.421

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/aug-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	-0.612
2	C	-0.271
3	C	-0.271
4	C	-0.535
5	C	-0.535
6	H	0.617
7	H	0.617
8	H	0.495
9	H	0.495

<r²>	81.365
(<r²>)^1/2	9.020

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)