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	hartrees
Energy at 0K	-229.943597
Energy at 298.15K
HF Energy	-229.943597
Nuclear repulsion energy	161.729818

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	3320	3162	0.00	209.22	0.12	0.21
2	A₁	3294	3138	0.02	19.48	0.50	0.67
3	A₁	1552	1478	20.85	31.73	0.20	0.33
4	A₁	1437	1369	3.83	14.43	0.35	0.52
5	A₁	1184	1128	1.96	26.74	0.24	0.39
6	A₁	1123	1070	18.34	6.59	0.22	0.37
7	A₁	1030	981	32.30	0.76	0.61	0.76
8	A₁	894	852	14.23	0.16	0.62	0.76
9	A₂	903	860	0.00	0.58	0.75	0.86
10	A₂	777	740	0.00	2.10	0.75	0.86
11	A₂	623	593	0.00	0.08	0.75	0.86
12	B₁	871	830	0.19	0.08	0.75	0.86
13	B₁	790	752	79.44	0.80	0.75	0.86
14	B₁	637	607	20.08	2.03	0.75	0.86
15	B₂	3312	3154	0.85	7.05	0.75	0.86
16	B₂	3284	3128	1.54	105.53	0.75	0.86
17	B₂	1636	1558	1.03	0.32	0.75	0.86
18	B₂	1291	1229	1.78	0.48	0.75	0.86
19	B₂	1266	1205	18.42	1.03	0.75	0.86
20	B₂	1082	1031	2.11	4.81	0.75	0.86
21	B₂	892	850	0.33	3.42	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.150
C2	1.085	0.348
C3	-1.085	0.348
C4	0.717	-0.955
C5	-0.717	-0.955
H6	2.039	0.849
H7	-2.039	0.849
H8	1.374	-1.808
H9	-1.374	-1.808

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3500	1.3500	2.2235	2.2235	2.0609	2.0609	3.2618	3.2618
C2	1.3500		2.1710	1.3534	2.2234	1.0769	3.1641	2.1748	3.2705
C3	1.3500	2.1710		2.2234	1.3534	3.1641	1.0769	3.2705	2.1748
C4	2.2235	1.3534	2.2234		1.4333	2.2359	3.2929	1.0772	2.2582
C5	2.2235	2.2234	1.3534	1.4333		3.2929	2.2359	2.2582	1.0772
H6	2.0609	1.0769	3.1641	2.2359	3.2929		4.0774	2.7384	4.3249
H7	2.0609	3.1641	1.0769	3.2929	2.2359	4.0774		4.3249	2.7384
H8	3.2618	2.1748	3.2705	1.0772	2.2582	2.7384	4.3249		2.7482
H9	3.2618	3.2705	2.1748	2.2582	1.0772	4.3249	2.7384	2.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.666	O1	C2	H6	115.796
O1	C3	C5	110.666	O1	C3	H7	115.796
C2	O1	C3	107.038	C2	C4	C5	105.815
C2	C4	H8	126.572	C3	C5	C4	105.815
C3	C5	H9	126.572	C4	C2	H6	133.538
C4	C5	H9	127.613	C5	C3	H7	133.538
C5	C4	H8	127.613

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.208
2	C	0.025
3	C	0.025
4	C	-0.218
5	C	-0.218
6	H	0.159
7	H	0.159
8	H	0.138
9	H	0.138

<r²>	80.445
(<r²>)^1/2	8.969

All results from a given calculation for C4H4O (Furan)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄O (Furan)