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	hartrees
Energy at 0K	-229.971540
Energy at 298.15K
HF Energy	-229.971540
Nuclear repulsion energy	161.014871

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	3311	3170	0.03	207.88	0.11	0.20
2	A₁	3282	3142	0.22	29.94	0.29	0.45
3	A₁	1539	1473	23.11	69.64	0.10	0.18
4	A₁	1431	1370	1.78	16.42	0.35	0.52
5	A₁	1172	1122	0.78	35.11	0.12	0.22
6	A₁	1102	1055	16.13	5.72	0.09	0.17
7	A₁	1018	974	42.19	0.94	0.28	0.44
8	A₁	889	851	13.56	0.20	0.61	0.75
9	A₂	885	847	0.00	0.62	0.75	0.86
10	A₂	748	716	0.00	1.56	0.75	0.86
11	A₂	617	591	0.00	0.04	0.75	0.86
12	B₁	860	823	1.34	2.14	0.75	0.86
13	B₁	764	731	113.60	0.01	0.75	0.86
14	B₁	626	600	26.06	0.86	0.75	0.86
15	B₂	3304	3163	0.66	11.54	0.75	0.86
16	B₂	3271	3132	2.35	91.88	0.75	0.86
17	B₂	1617	1548	0.00	0.26	0.75	0.86
18	B₂	1283	1229	0.40	0.60	0.75	0.86
19	B₂	1232	1179	18.29	0.03	0.75	0.86
20	B₂	1067	1021	2.94	5.43	0.75	0.86
21	B₂	891	853	0.86	2.76	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
C2	1.091	0.349
C3	-1.091	0.349
C4	0.718	-0.958
C5	-0.718	-0.958
H6	2.052	0.848
H7	-2.052	0.848
H8	1.381	-1.816
H9	-1.381	-1.816

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3565	1.3565	2.2326	2.2326	2.0750	2.0750	3.2775	3.2775
C2	1.3565		2.1812	1.3594	2.2317	1.0833	3.1821	2.1849	3.2864
C3	1.3565	2.1812		2.2317	1.3594	3.1821	1.0833	3.2864	2.1849
C4	2.2326	1.3594	2.2317		1.4361	2.2456	3.3071	1.0846	2.2681
C5	2.2326	2.2317	1.3594	1.4361		3.3071	2.2456	2.2681	1.0846
H6	2.0750	1.0833	3.1821	2.2456	3.3071		4.1042	2.7476	4.3461
H7	2.0750	3.1821	1.0833	3.3071	2.2456	4.1042		4.3461	2.7476
H8	3.2775	2.1849	3.2864	1.0846	2.2681	2.7476	4.3461		2.7629
H9	3.2775	3.2864	2.1849	2.2681	1.0846	4.3461	2.7476	2.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.582	O1	C2	H6	116.082
O1	C3	C5	110.582	O1	C3	H7	116.082
C2	O1	C3	107.026	C2	C4	C5	105.905
C2	C4	H8	126.389	C3	C5	C4	105.905
C3	C5	H9	126.389	C4	C2	H6	133.336
C4	C5	H9	127.705	C5	C3	H7	133.336
C5	C4	H8	127.705

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: wB97X-D/aug-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	-0.356
2	C	0.213
3	C	0.213
4	C	0.788
5	C	0.788
6	H	-0.406
7	H	-0.406
8	H	-0.418
9	H	-0.418

<r²>	81.456
(<r²>)^1/2	9.025

All results from a given calculation for C4H4O (Furan)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)