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	hartrees
Energy at 0K	-229.831624
Energy at 298.15K
HF Energy	-229.831624
Nuclear repulsion energy	160.299647

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	3210	3174	0.02	231.65	0.11	0.20
2	A₁	3183	3147	0.28	36.65	0.28	0.44
3	A₁	1465	1449	17.28	61.96	0.11	0.19
4	A₁	1375	1360	2.26	14.84	0.35	0.52
5	A₁	1132	1120	0.14	35.02	0.11	0.20
6	A₁	1066	1054	7.16	7.87	0.11	0.20
7	A₁	986	975	41.56	2.11	0.21	0.35
8	A₁	857	847	13.04	0.05	0.73	0.84
9	A₂	853	843	0.00	0.32	0.75	0.86
10	A₂	699	691	0.00	1.41	0.75	0.86
11	A₂	599	592	0.00	0.03	0.75	0.86
12	B₁	815	806	0.03	1.29	0.75	0.86
13	B₁	729	721	111.38	0.06	0.75	0.86
14	B₁	609	603	19.03	0.71	0.75	0.86
15	B₂	3203	3167	0.23	13.25	0.75	0.86
16	B₂	3172	3137	2.03	104.00	0.75	0.86
17	B₂	1542	1525	0.01	0.06	0.75	0.86
18	B₂	1240	1226	0.17	0.60	0.75	0.86
19	B₂	1164	1151	17.08	0.19	0.75	0.86
20	B₂	1026	1015	2.31	4.88	0.75	0.86
21	B₂	863	853	0.65	1.84	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.166
C2	1.098	0.348
C3	-1.098	0.348
C4	0.717	-0.962
C5	-0.717	-0.962
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		1.3690	1.3690	2.2454	2.2454	2.0823	2.0823	3.2909	3.2909
C2	1.3690		2.1958	1.3645	2.2381	1.0836	3.1958	2.1892	3.2919
C3	1.3690	2.1958		2.2381	1.3645	3.1958	1.0836	3.2919	2.1892
C4	2.2454	1.3645	2.2381		1.4332	2.2548	3.3142	1.0849	2.2632
C5	2.2454	2.2381	1.3645	1.4332		3.3142	2.2548	2.2632	1.0849
H6	2.0823	1.0836	3.1958	2.2548	3.3142		4.1164	2.7591	4.3524
H7	2.0823	3.1958	1.0836	3.3142	2.2548	4.1164		4.3524	2.7591
H8	3.2909	2.1892	3.2919	1.0849	2.2632	2.7591	4.3524		2.7525
H9	3.2909	3.2919	2.1892	2.2632	1.0849	4.3524	2.7591	2.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.455	O1	C2	H6	115.718
O1	C3	C5	110.455	O1	C3	H7	115.718
C2	O1	C3	106.638	C2	C4	C5	106.226
C2	C4	H8	126.325	C3	C5	C4	106.226
C3	C5	H9	126.325	C4	C2	H6	133.828
C4	C5	H9	127.448	C5	C3	H7	133.828
C5	C4	H8	127.448

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.385
3	C	-0.385
4	C	-0.467
5	C	-0.467
6	H	0.594
7	H	0.594
8	H	0.372
9	H	0.372

<r²>	82.139
(<r²>)^1/2	9.063

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)