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	hartrees
Energy at 0K	-229.941904
Energy at 298.15K
HF Energy	-229.941904
Nuclear repulsion energy	161.517029

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	3329	3185	0.02	208.21	0.14	0.24
2	A₁	3300	3157	0.15	36.84	0.27	0.42
3	A₁	1545	1478	25.42	61.18	0.12	0.21
4	A₁	1446	1383	1.32	16.91	0.36	0.53
5	A₁	1181	1130	0.85	33.08	0.14	0.24
6	A₁	1118	1069	17.61	6.10	0.14	0.24
7	A₁	1033	988	43.54	1.00	0.31	0.48
8	A₁	883	845	13.05	0.86	0.59	0.74
9	A₂	890	852	0.00	0.70	0.75	0.86
10	A₂	743	711	0.00	1.28	0.75	0.86
11	A₂	611	584	0.00	0.04	0.75	0.86
12	B₁	858	821	0.07	1.86	0.75	0.86
13	B₁	765	732	122.76	0.18	0.75	0.86
14	B₁	625	598	24.38	1.21	0.75	0.86
15	B₂	3323	3179	0.37	14.75	0.75	0.86
16	B₂	3289	3146	2.47	98.89	0.75	0.86
17	B₂	1627	1556	0.01	0.17	0.75	0.86
18	B₂	1293	1237	0.92	0.95	0.75	0.86
19	B₂	1250	1195	18.81	0.07	0.75	0.86
20	B₂	1079	1032	3.97	5.34	0.75	0.86
21	B₂	885	846	0.60	4.30	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.153
C2	1.088	0.348
C3	-1.088	0.348
C4	0.714	-0.956
C5	-0.714	-0.956
H6	2.042	0.847
H7	-2.042	0.847
H8	1.372	-1.811
H9	-1.372	-1.811

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3535	1.3535	2.2265	2.2265	2.0651	2.0651	3.2655	3.2655
C2	1.3535		2.1767	1.3568	2.2248	1.0768	3.1702	2.1772	3.2730
C3	1.3535	2.1767		2.2248	1.3568	3.1702	1.0768	3.2730	2.1772
C4	2.2265	1.3568	2.2248		1.4283	2.2398	3.2941	1.0783	2.2543
C5	2.2265	2.2248	1.3568	1.4283		3.2941	2.2398	2.2543	1.0783
H6	2.0651	1.0768	3.1702	2.2398	3.2941		4.0847	2.7411	4.3269
H7	2.0651	3.1702	1.0768	3.2941	2.2398	4.0847		4.3269	2.7411
H8	3.2655	2.1772	3.2730	1.0783	2.2543	2.7411	4.3269		2.7440
H9	3.2655	3.2730	2.1772	2.2543	1.0783	4.3269	2.7411	2.7440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.472	O1	C2	H6	115.894
O1	C3	C5	110.472	O1	C3	H7	115.894
C2	O1	C3	107.039	C2	C4	C5	106.009
C2	C4	H8	126.400	C3	C5	C4	106.009
C3	C5	H9	126.400	C4	C2	H6	133.635
C4	C5	H9	127.592	C5	C3	H7	133.635
C5	C4	H8	127.592

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B1B95/6-31+G**

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	-0.228
2	C	-0.126
3	C	-0.126
4	C	-0.082
5	C	-0.082
6	H	0.163
7	H	0.163
8	H	0.158
9	H	0.158

<r²>	81.031
(<r²>)^1/2	9.002

All results from a given calculation for C4H4O (Furan)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)