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	hartrees
Energy at 0K	-229.872081
Energy at 298.15K
HF Energy	-229.872081
Nuclear repulsion energy	159.761452

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	3368	3368	0.00	171.59	0.12	0.21
2	A₁	3324	3324	0.58	40.05	0.20	0.34
3	A₁	1532	1532	15.17	42.95	0.26	0.41
4	A₁	1439	1439	5.94	9.42	0.54	0.71
5	A₁	1181	1181	0.03	22.67	0.38	0.55
6	A₁	1096	1096	2.00	8.54	0.14	0.25
7	A₁	1023	1023	42.04	3.30	0.17	0.29
8	A₁	896	896	24.53	0.94	0.71	0.83
9	A₂	950	950	0.00	1.49	0.75	0.86
10	A₂	784	784	0.00	1.62	0.75	0.86
11	A₂	627	627	0.00	0.05	0.75	0.86
12	B₁	909	909	0.25	0.01	0.75	0.86
13	B₁	788	788	122.76	1.04	0.75	0.86
14	B₁	623	623	28.33	2.45	0.75	0.86
15	B₂	3359	3359	0.22	20.78	0.75	0.86
16	B₂	3311	3311	3.68	83.58	0.75	0.86
17	B₂	1629	1629	1.78	0.29	0.75	0.86
18	B₂	1313	1313	1.19	0.29	0.75	0.86
19	B₂	1213	1213	23.04	2.13	0.75	0.86
20	B₂	1074	1074	0.08	4.59	0.75	0.86
21	B₂	909	909	0.11	4.08	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.167
C2	1.114	0.344
C3	-1.114	0.344
C4	0.721	-0.959
C5	-0.721	-0.959
H6	2.066	0.841
H7	-2.066	0.841
H8	1.365	-1.822
H9	-1.365	-1.822

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3850	1.3850	2.2449	2.2449	2.0914	2.0914	3.2866	3.2866
C2	1.3850		2.2273	1.3605	2.2498	1.0744	3.2182	2.1808	3.2919
C3	1.3850	2.2273		2.2498	1.3605	3.2182	1.0744	3.2919	2.1808
C4	2.2449	1.3605	2.2498		1.4414	2.2472	3.3174	1.0776	2.2575
C5	2.2449	2.2498	1.3605	1.4414		3.3174	2.2472	2.2575	1.0776
H6	2.0914	1.0744	3.2182	2.2472	3.3174		4.1318	2.7544	4.3436
H7	2.0914	3.2182	1.0744	3.3174	2.2472	4.1318		4.3436	2.7544
H8	3.2866	2.1808	3.2919	1.0776	2.2575	2.7544	4.3436		2.7301
H9	3.2866	3.2919	2.1808	2.2575	1.0776	4.3436	2.7544	2.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.695	O1	C2	H6	115.932
O1	C3	C5	109.695	O1	C3	H7	115.932
C2	O1	C3	107.037	C2	C4	C5	106.787
C2	C4	H8	126.489	C3	C5	C4	106.787
C3	C5	H9	126.489	C4	C2	H6	134.373
C4	C5	H9	126.724	C5	C3	H7	134.373
C5	C4	H8	126.724

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: wB97X-D/6-31G

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	-0.497
2	C	0.066
3	C	0.066
4	C	-0.212
5	C	-0.212
6	H	0.207
7	H	0.207
8	H	0.187
9	H	0.187

<r²>	82.045
(<r²>)^1/2	9.058

All results from a given calculation for C4H4O (Furan)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₄H₄O (Furan)