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	hartrees
Energy at 0K	-229.685997
Energy at 298.15K
HF Energy	-229.685997
Nuclear repulsion energy	159.702581

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	3374	3226	0.00	171.52	0.12	0.21
2	A₁	3329	3182	0.21	42.35	0.19	0.32
3	A₁	1530	1462	14.72	42.45	0.26	0.41
4	A₁	1437	1374	5.33	7.87	0.58	0.73
5	A₁	1178	1126	0.05	22.82	0.36	0.53
6	A₁	1103	1055	1.19	8.92	0.16	0.27
7	A₁	1022	976	41.66	3.75	0.16	0.28
8	A₁	892	853	23.02	0.93	0.71	0.83
9	A₂	934	892	0.00	1.36	0.75	0.86
10	A₂	769	735	0.00	1.34	0.75	0.86
11	A₂	624	597	0.00	0.03	0.75	0.86
12	B₁	891	852	0.50	0.00	0.75	0.86
13	B₁	781	747	124.71	0.96	0.75	0.86
14	B₁	623	596	26.16	2.38	0.75	0.86
15	B₂	3366	3217	0.00	21.56	0.75	0.86
16	B₂	3315	3169	3.17	83.23	0.75	0.86
17	B₂	1624	1552	1.77	0.27	0.75	0.86
18	B₂	1305	1248	1.19	0.31	0.75	0.86
19	B₂	1210	1157	22.13	2.19	0.75	0.86
20	B₂	1070	1023	0.21	4.26	0.75	0.86
21	B₂	905	865	0.09	3.82	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.169
C2	1.114	0.344
C3	-1.114	0.344
C4	0.719	-0.960
C5	-0.719	-0.960
H6	2.066	0.842
H7	-2.066	0.842
H8	1.364	-1.824
H9	-1.364	-1.824

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3859	1.3859	2.2466	2.2466	2.0920	2.0920	3.2889	3.2889
C2	1.3859		2.2277	1.3621	2.2495	1.0751	3.2191	2.1826	3.2923
C3	1.3859	2.2277		2.2495	1.3621	3.2191	1.0751	3.2923	2.1826
C4	2.2466	1.3621	2.2495		1.4387	2.2499	3.3178	1.0783	2.2553
C5	2.2466	2.2495	1.3621	1.4387		3.3178	2.2499	2.2553	1.0783
H6	2.0920	1.0751	3.2191	2.2499	3.3178		4.1329	2.7576	4.3447
H7	2.0920	3.2191	1.0751	3.3178	2.2499	4.1329		4.3447	2.7576
H8	3.2889	2.1826	3.2923	1.0783	2.2553	2.7576	4.3447		2.7274
H9	3.2889	3.2923	2.1826	2.2553	1.0783	4.3447	2.7576	2.7274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.679	O1	C2	H6	115.871
O1	C3	C5	109.679	O1	C3	H7	115.871
C2	O1	C3	106.971	C2	C4	C5	106.835
C2	C4	H8	126.466	C3	C5	C4	106.835
C3	C5	H9	126.466	C4	C2	H6	134.451
C4	C5	H9	126.699	C5	C3	H7	134.451
C5	C4	H8	126.699

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/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	-0.498
2	C	0.068
3	C	0.068
4	C	-0.214
5	C	-0.214
6	H	0.207
7	H	0.207
8	H	0.188
9	H	0.188

<r²>	82.134
(<r²>)^1/2	9.063

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₄H₄O (Furan)