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	hartrees
Energy at 0K	-230.037009
Energy at 298.15K
HF Energy	-230.037009
Nuclear repulsion energy	160.427337

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	3287	3189	0.02	220.18	0.13	0.23
2	A₁	3258	3160	0.58	32.50	0.28	0.44
3	A₁	1517	1472	19.17	36.31	0.21	0.34
4	A₁	1415	1373	2.11	13.34	0.46	0.63
5	A₁	1159	1125	1.02	27.40	0.24	0.39
6	A₁	1091	1058	12.38	6.90	0.28	0.44
7	A₁	1005	975	40.77	1.18	0.31	0.47
8	A₁	881	855	13.40	0.19	0.68	0.81
9	A₂	885	859	0.00	1.03	0.75	0.86
10	A₂	732	710	0.00	1.98	0.75	0.86
11	A₂	615	596	0.00	0.03	0.75	0.86
12	B₁	845	819	0.00	0.03	0.75	0.86
13	B₁	756	734	80.13	1.07	0.75	0.86
14	B₁	623	604	18.00	2.23	0.75	0.86
15	B₂	3281	3182	0.88	15.65	0.75	0.86
16	B₂	3247	3149	2.60	110.00	0.75	0.86
17	B₂	1599	1551	0.41	0.34	0.75	0.86
18	B₂	1270	1232	0.20	0.88	0.75	0.86
19	B₂	1205	1168	16.95	0.82	0.75	0.86
20	B₂	1052	1021	2.48	5.45	0.75	0.86
21	B₂	887	860	0.32	3.42	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.162
C2	1.095	0.349
C3	-1.095	0.349
C4	0.719	-0.962
C5	-0.719	-0.962
H6	2.057	0.853
H7	-2.057	0.853
H8	1.380	-1.825
H9	-1.380	-1.825

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3637	1.3637	2.2425	2.2425	2.0796	2.0796	3.2903	3.2903
C2	1.3637		2.1901	1.3643	2.2383	1.0857	3.1917	2.1927	3.2946
C3	1.3637	2.1901		2.2383	1.3643	3.1917	1.0857	3.2946	2.1927
C4	2.2425	1.3643	2.2383		1.4378	2.2552	3.3166	1.0870	2.2696
C5	2.2425	2.2383	1.3643	1.4378		3.3166	2.2552	2.2696	1.0870
H6	2.0796	1.0857	3.1917	2.2552	3.3166		4.1132	2.7622	4.3572
H7	2.0796	3.1917	1.0857	3.3166	2.2552	4.1132		4.3572	2.7622
H8	3.2903	2.1927	3.2946	1.0870	2.2696	2.7622	4.3572		2.7608
H9	3.2903	3.2946	2.1927	2.2696	1.0870	4.3572	2.7622	2.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.576	O1	C2	H6	115.751
O1	C3	C5	110.576	O1	C3	H7	115.751
C2	O1	C3	106.838	C2	C4	C5	106.005
C2	C4	H8	126.512	C3	C5	C4	106.005
C3	C5	H9	126.512	C4	C2	H6	133.673
C4	C5	H9	127.484	C5	C3	H7	133.673
C5	C4	H8	127.484

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/cc-pVDZ

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	0.122
3	C	0.122
4	C	-0.015
5	C	-0.015
6	H	-0.002
7	H	-0.002
8	H	-0.023
9	H	-0.023

<r²>	81.726
(<r²>)^1/2	9.040

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)