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	hartrees
Energy at 0K	-229.861624
Energy at 298.15K
HF Energy	-229.861624
Nuclear repulsion energy	161.747234

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	3298	3298	0.02	211.16	0.11	0.20
2	A₁	3271	3271	0.03	29.90	0.30	0.47
3	A₁	1530	1530	20.95	66.11	0.10	0.18
4	A₁	1429	1429	2.52	20.23	0.31	0.47
5	A₁	1174	1174	0.71	35.73	0.11	0.20
6	A₁	1107	1107	14.55	5.70	0.10	0.18
7	A₁	1023	1023	40.75	1.11	0.28	0.43
8	A₁	890	890	13.79	0.10	0.60	0.75
9	A₂	904	904	0.00	0.56	0.75	0.86
10	A₂	750	750	0.00	1.51	0.75	0.86
11	A₂	621	621	0.00	0.05	0.75	0.86
12	B₁	871	871	0.24	1.75	0.75	0.86
13	B₁	769	769	110.98	0.04	0.75	0.86
14	B₁	631	631	23.47	0.81	0.75	0.86
15	B₂	3290	3290	0.13	10.61	0.75	0.86
16	B₂	3260	3260	1.96	95.00	0.75	0.86
17	B₂	1609	1609	0.02	0.14	0.75	0.86
18	B₂	1290	1290	0.41	0.57	0.75	0.86
19	B₂	1227	1227	18.08	0.06	0.75	0.86
20	B₂	1070	1070	2.61	5.13	0.75	0.86
21	B₂	894	894	0.87	2.17	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.152
C2	1.087	0.347
C3	-1.087	0.347
C4	0.714	-0.954
C5	-0.714	-0.954
H6	2.042	0.842
H7	-2.042	0.842
H8	1.370	-1.807
H9	-1.370	-1.807

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3526	1.3526	2.2231	2.2231	2.0655	2.0655	3.2611	3.2611
C2	1.3526		2.1739	1.3528	2.2210	1.0761	3.1681	2.1727	3.2678
C3	1.3526	2.1739		2.2210	1.3528	3.1681	1.0761	3.2678	2.1727
C4	2.2231	1.3528	2.2210		1.4274	2.2338	3.2894	1.0772	2.2522
C5	2.2231	2.2210	1.3528	1.4274		3.2894	2.2338	2.2522	1.0772
H6	2.0655	1.0761	3.1681	2.2338	3.2894		4.0844	2.7335	4.3205
H7	2.0655	3.1681	1.0761	3.2894	2.2338	4.0844		4.3205	2.7335
H8	3.2611	2.1727	3.2678	1.0772	2.2522	2.7335	4.3205		2.7408
H9	3.2611	3.2678	2.1727	2.2522	1.0772	4.3205	2.7335	2.7408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.512	O1	C2	H6	116.053
O1	C3	C5	110.512	O1	C3	H7	116.053
C2	O1	C3	106.945	C2	C4	C5	106.015
C2	C4	H8	126.420	C3	C5	C4	106.015
C3	C5	H9	126.420	C4	C2	H6	133.434
C4	C5	H9	127.565	C5	C3	H7	133.434
C5	C4	H8	127.565

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: HSEh1PBE/daug-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	-0.526
2	C	-0.641
3	C	-0.641
4	C	-0.696
5	C	-0.696
6	H	0.948
7	H	0.948
8	H	0.652
9	H	0.652

<r²>	80.857
(<r²>)^1/2	8.992

All results from a given calculation for C4H4O (Furan)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)