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	hartrees
Energy at 0K	-40.884939
Energy at 298.15K
HF Energy	-40.884939
Nuclear repulsion energy	81.664025

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	3286	3202	0.23	206.94	0.13	0.24
2	A₁	3244	3161	2.69	44.10	0.23	0.37
3	A₁	1471	1434	15.47	52.97	0.21	0.34
4	A₁	1390	1354	5.51	14.62	0.47	0.64
5	A₁	1147	1117	0.47	27.59	0.28	0.43
6	A₁	1060	1033	0.43	10.57	0.11	0.19
7	A₁	983	957	51.21	6.42	0.12	0.22
8	A₁	863	841	21.05	1.24	0.73	0.85
9	A₂	911	887	0.00	0.86	0.75	0.86
10	A₂	750	731	0.00	0.26	0.75	0.86
11	A₂	599	584	0.00	0.00	0.75	0.86
12	B₁	866	844	2.07	0.20	0.75	0.86
13	B₁	766	746	148.65	0.58	0.75	0.86
14	B₁	595	580	18.46	2.13	0.75	0.86
15	B₂	3277	3193	2.97	20.22	0.75	0.86
16	B₂	3229	3147	5.85	98.07	0.75	0.86
17	B₂	1556	1516	0.49	0.46	0.75	0.86
18	B₂	1271	1238	0.47	0.59	0.75	0.86
19	B₂	1174	1144	24.70	2.29	0.75	0.86
20	B₂	1032	1006	0.22	4.68	0.75	0.86
21	B₂	883	861	0.21	4.56	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.186
C2	1.128	0.347
C3	-1.128	0.347
C4	0.729	-0.973
C5	-0.729	-0.973
H6	2.083	0.850
H7	-2.083	0.850
H8	1.377	-1.839
H9	-1.377	-1.839

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.4061	1.4061	2.2790	2.2790	2.1098	2.1098	3.3235	3.3235
C2	1.4061		2.2568	1.3795	2.2788	1.0788	3.2504	2.2000	3.3249
C3	1.4061	2.2568		2.2788	1.3795	3.2504	1.0788	3.3249	2.2000
C4	2.2790	1.3795	2.2788		1.4577	2.2710	3.3511	1.0813	2.2768
C5	2.2790	2.2788	1.3795	1.4577		3.3511	2.2710	2.2768	1.0813
H6	2.1098	1.0788	3.2504	2.2710	3.3511		4.1658	2.7797	4.3818
H7	2.1098	3.2504	1.0788	3.3511	2.2710	4.1658		4.3818	2.7797
H8	3.3235	2.2000	3.3249	1.0813	2.2768	2.7797	4.3818		2.7542
H9	3.3235	3.3249	2.2000	2.2768	1.0813	4.3818	2.7797	2.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.795	O1	C2	H6	115.592
O1	C3	C5	109.795	O1	C3	H7	115.592
C2	O1	C3	106.739	C2	C4	C5	106.835
C2	C4	H8	126.331	C3	C5	C4	106.835
C3	C5	H9	126.331	C4	C2	H6	134.613
C4	C5	H9	126.834	C5	C3	H7	134.613
C5	C4	H8	126.834

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/CEP-121G

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	-0.167
2	C	-0.191
3	C	-0.191
4	C	-0.100
5	C	-0.100
6	H	0.185
7	H	0.185
8	H	0.189
9	H	0.189

<r²>	69.779
(<r²>)^1/2	8.353

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₄O (Furan)