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	hartrees
Energy at 0K	-229.922644
Energy at 298.15K
HF Energy	-229.922644
Nuclear repulsion energy	161.358989

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	3339	3162	0.04	201.31	0.12	0.22
2	A₁	3312	3136	0.14	29.59	0.28	0.44
3	A₁	1564	1481	24.22	32.42	0.23	0.38
4	A₁	1455	1378	3.06	14.45	0.40	0.58
5	A₁	1191	1128	2.08	26.26	0.28	0.44
6	A₁	1124	1065	20.71	6.67	0.27	0.43
7	A₁	1036	981	33.69	0.77	0.54	0.70
8	A₁	895	847	15.16	0.40	0.60	0.75
9	A₂	905	857	0.00	0.94	0.75	0.86
10	A₂	765	724	0.00	3.17	0.75	0.86
11	A₂	620	587	0.00	0.06	0.75	0.86
12	B₁	872	826	0.04	0.14	0.75	0.86
13	B₁	780	739	87.01	1.14	0.75	0.86
14	B₁	634	600	22.38	2.37	0.75	0.86
15	B₂	3333	3157	1.12	14.55	0.75	0.86
16	B₂	3301	3126	1.79	101.33	0.75	0.86
17	B₂	1651	1563	0.96	0.28	0.75	0.86
18	B₂	1305	1236	2.70	0.52	0.75	0.86
19	B₂	1270	1203	18.11	1.10	0.75	0.86
20	B₂	1090	1032	2.32	5.21	0.75	0.86
21	B₂	893	846	0.26	4.23	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.153
C2	1.089	0.348
C3	-1.089	0.348
C4	0.717	-0.956
C5	-0.717	-0.956
H6	2.044	0.850
H7	-2.044	0.850
H8	1.375	-1.813
H9	-1.375	-1.813

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3543	1.3543	2.2282	2.2282	2.0659	2.0659	3.2692	3.2692
C2	1.3543		2.1778	1.3564	2.2279	1.0787	3.1724	2.1797	3.2770
C3	1.3543	2.1778		2.2279	1.3564	3.1724	1.0787	3.2770	2.1797
C4	2.2282	1.3564	2.2279		1.4344	2.2412	3.2994	1.0797	2.2605
C5	2.2282	2.2279	1.3564	1.4344		3.2994	2.2412	2.2605	1.0797
H6	2.0659	1.0787	3.1724	2.2412	3.2994		4.0871	2.7457	4.3332
H7	2.0659	3.1724	1.0787	3.2994	2.2412	4.0871		4.3332	2.7457
H8	3.2692	2.1797	3.2770	1.0797	2.2605	2.7457	4.3332		2.7495
H9	3.2692	3.2770	2.1797	2.2605	1.0797	4.3332	2.7457	2.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.579	O1	C2	H6	115.772
O1	C3	C5	110.579	O1	C3	H7	115.772
C2	O1	C3	107.034	C2	C4	C5	105.904
C2	C4	H8	126.578	C3	C5	C4	105.904
C3	C5	H9	126.578	C4	C2	H6	133.649
C4	C5	H9	127.517	C5	C3	H7	133.649
C5	C4	H8	127.517

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: M06-2X/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	-0.422
2	C	0.065
3	C	0.065
4	C	-0.217
5	C	-0.217
6	H	0.187
7	H	0.187
8	H	0.176
9	H	0.176

<r²>	80.787
(<r²>)^1/2	8.988

All results from a given calculation for C4H4O (Furan)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)