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	hartrees
Energy at 0K	-229.836831
Energy at 298.15K
HF Energy	-229.836831
Nuclear repulsion energy	160.343927

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	3215	3177	0.01	232.49	0.11	0.21
2	A₁	3189	3150	0.38	33.21	0.29	0.45
3	A₁	1468	1450	16.20	43.37	0.14	0.25
4	A₁	1379	1362	2.57	11.86	0.39	0.56
5	A₁	1134	1120	0.15	30.42	0.15	0.26
6	A₁	1070	1057	6.90	7.98	0.18	0.31
7	A₁	988	976	41.01	1.73	0.17	0.29
8	A₁	859	848	13.32	0.35	0.73	0.84
9	A₂	846	836	0.00	0.62	0.75	0.86
10	A₂	698	689	0.00	0.03	0.75	0.86
11	A₂	599	592	0.00	0.02	0.75	0.86
12	B₁	808	799	0.11	0.19	0.75	0.86
13	B₁	728	719	106.34	0.33	0.75	0.86
14	B₁	611	604	19.40	1.03	0.75	0.86
15	B₂	3209	3170	0.47	12.94	0.75	0.86
16	B₂	3178	3140	2.05	103.09	0.75	0.86
17	B₂	1545	1526	0.08	0.31	0.75	0.86
18	B₂	1242	1227	0.18	0.63	0.75	0.86
19	B₂	1168	1154	16.81	0.51	0.75	0.86
20	B₂	1028	1015	2.69	4.46	0.75	0.86
21	B₂	863	853	0.43	3.06	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.165
C2	1.097	0.348
C3	-1.097	0.348
C4	0.717	-0.963
C5	-0.717	-0.963
H6	2.058	0.850
H7	-2.058	0.850
H8	1.376	-1.824
H9	-1.376	-1.824

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3678	1.3678	2.2448	2.2448	2.0816	2.0816	3.2904	3.2904
C2	1.3678		2.1944	1.3649	2.2377	1.0837	3.1945	2.1900	3.2917
C3	1.3678	2.1944		2.2377	1.3649	3.1945	1.0837	3.2917	2.1900
C4	2.2448	1.3649	2.2377		1.4330	2.2549	3.3139	1.0849	2.2629
C5	2.2448	2.2377	1.3649	1.4330		3.3139	2.2549	2.2629	1.0849
H6	2.0816	1.0837	3.1945	2.2549	3.3139		4.1153	2.7597	4.3522
H7	2.0816	3.1945	1.0837	3.3139	2.2549	4.1153		4.3522	2.7597
H8	3.2904	2.1900	3.2917	1.0849	2.2629	2.7597	4.3522		2.7520
H9	3.2904	3.2917	2.1900	2.2629	1.0849	4.3522	2.7597	2.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.467	O1	C2	H6	115.742
O1	C3	C5	110.467	O1	C3	H7	115.742
C2	O1	C3	106.676	C2	C4	C5	106.195
C2	C4	H8	126.370	C3	C5	C4	106.195
C3	C5	H9	126.370	C4	C2	H6	133.791
C4	C5	H9	127.435	C5	C3	H7	133.791
C5	C4	H8	127.435

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.165
2	C	-0.021
3	C	-0.021
4	C	-0.150
5	C	-0.150
6	H	0.133
7	H	0.133
8	H	0.121
9	H	0.121

<r²>	81.986
(<r²>)^1/2	9.055

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄O (Furan)