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	hartrees
Energy at 0K	-228.477784
Energy at 298.15K
HF Energy	-228.477784
Nuclear repulsion energy	157.879350

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	3260	3108	0.10	171.61	0.12	0.21
2	A₁	3222	3072	0.16	29.84	0.30	0.46
3	A₁	1442	1375	5.98	30.66	0.26	0.42
4	A₁	1359	1295	11.04	10.42	0.50	0.66
5	A₁	1130	1077	0.18	20.34	0.41	0.59
6	A₁	1054	1005	0.04	10.61	0.14	0.25
7	A₁	974	929	21.84	3.49	0.17	0.29
8	A₁	853	814	22.72	0.99	0.38	0.55
9	A₂	867	827	0.00	1.15	0.75	0.86
10	A₂	715	681	0.00	1.82	0.75	0.86
11	A₂	604	576	0.00	0.06	0.75	0.86
12	B₁	835	797	0.10	0.07	0.75	0.86
13	B₁	737	703	129.28	1.11	0.75	0.86
14	B₁	600	572	19.06	2.77	0.75	0.86
15	B₂	3249	3098	0.02	17.26	0.75	0.86
16	B₂	3210	3061	1.69	87.82	0.75	0.86
17	B₂	1528	1457	1.83	0.06	0.75	0.86
18	B₂	1253	1194	1.31	0.33	0.75	0.86
19	B₂	1142	1089	17.83	3.02	0.75	0.86
20	B₂	1001	954	0.09	3.61	0.75	0.86
21	B₂	880	839	0.00	3.16	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.194
C2	1.125	0.342
C3	-1.125	0.342
C4	0.725	-0.970
C5	-0.725	-0.970
H6	2.088	0.838
H7	-2.088	0.838
H8	1.371	-1.843
H9	-1.371	-1.843

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.4110	1.4110	2.2822	2.2822	2.1183	2.1183	3.3313	3.3313
C2	1.4110		2.2505	1.3723	2.2685	1.0830	3.2514	2.1986	3.3172
C3	1.4110	2.2505		2.2685	1.3723	3.2514	1.0830	3.3172	2.1986
C4	2.2822	1.3723	2.2685		1.4498	2.2646	3.3441	1.0853	2.2699
C5	2.2822	2.2685	1.3723	1.4498		3.3441	2.2646	2.2699	1.0853
H6	2.1183	1.0830	3.2514	2.2646	3.3441		4.1764	2.7747	4.3760
H7	2.1183	3.2514	1.0830	3.3441	2.2646	4.1764		4.3760	2.7747
H8	3.3313	2.1986	3.3172	1.0853	2.2699	2.7747	4.3760		2.7416
H9	3.3313	3.3172	2.1986	2.2699	1.0853	4.3760	2.7747	2.7416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.150	O1	C2	H6	115.657
O1	C3	C5	110.150	O1	C3	H7	115.657
C2	O1	C3	105.778	C2	C4	C5	106.961
C2	C4	H8	126.517	C3	C5	C4	106.961
C3	C5	H9	126.517	C4	C2	H6	134.193
C4	C5	H9	126.522	C5	C3	H7	134.193
C5	C4	H8	126.522

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBE/3-21G*

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	-0.421
2	C	0.037
3	C	0.037
4	C	-0.255
5	C	-0.255
6	H	0.229
7	H	0.229
8	H	0.200
9	H	0.200

<r²>	83.600
(<r²>)^1/2	9.143

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)