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	hartrees
Energy at 0K	-230.114306
Energy at 298.15K
HF Energy	-230.114306
Nuclear repulsion energy	160.870697

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	3285	3166	0.03	210.38	0.13	0.23
2	A₁	3254	3136	0.64	41.98	0.22	0.36
3	A₁	1513	1458	18.62	44.54	0.15	0.26
4	A₁	1415	1364	3.65	18.28	0.36	0.52
5	A₁	1168	1125	0.01	27.60	0.19	0.32
6	A₁	1088	1048	10.00	8.67	0.08	0.15
7	A₁	1015	978	48.29	1.83	0.15	0.26
8	A₁	877	845	14.43	0.96	0.73	0.85
9	A₂	862	830	0.00	1.03	0.75	0.86
10	A₂	726	700	0.00	0.01	0.75	0.86
11	A₂	597	575	0.00	0.07	0.75	0.86
12	B₁	837	806	0.35	0.11	0.75	0.86
13	B₁	758	730	115.14	0.44	0.75	0.86
14	B₁	616	594	18.82	1.29	0.75	0.86
15	B₂	3279	3160	0.64	17.18	0.75	0.86
16	B₂	3243	3125	2.76	97.54	0.75	0.86
17	B₂	1590	1532	0.10	0.41	0.75	0.86
18	B₂	1293	1246	0.06	0.71	0.75	0.86
19	B₂	1195	1152	20.71	0.69	0.75	0.86
20	B₂	1060	1021	1.39	4.58	0.75	0.86
21	B₂	885	853	0.58	4.19	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.161
C2	1.095	0.346
C3	-1.095	0.346
C4	0.716	-0.958
C5	-0.716	-0.958
H6	2.048	0.847
H7	-2.048	0.847
H8	1.371	-1.815
H9	-1.371	-1.815

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3655	1.3655	2.2366	2.2366	2.0721	2.0721	3.2766	3.2766
C2	1.3655		2.1908	1.3577	2.2318	1.0767	3.1834	2.1785	3.2789
C3	1.3655	2.1908		2.2318	1.3577	3.1834	1.0767	3.2789	2.1785
C4	2.2366	1.3577	2.2318		1.4322	2.2435	3.3015	1.0787	2.2560
C5	2.2366	2.2318	1.3577	1.4322		3.3015	2.2435	2.2560	1.0787
H6	2.0721	1.0767	3.1834	2.2435	3.3015		4.0964	2.7474	4.3333
H7	2.0721	3.1834	1.0767	3.3015	2.2435	4.0964		4.3333	2.7474
H8	3.2766	2.1785	3.2789	1.0787	2.2560	2.7474	4.3333		2.7413
H9	3.2766	3.2789	2.1785	2.2560	1.0787	4.3333	2.7474	2.7413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.433	O1	C2	H6	115.581
O1	C3	C5	110.433	O1	C3	H7	115.581
C2	O1	C3	106.689	C2	C4	C5	106.223
C2	C4	H8	126.418	C3	C5	C4	106.223
C3	C5	H9	126.418	C4	C2	H6	133.986
C4	C5	H9	127.360	C5	C3	H7	133.986
C5	C4	H8	127.360

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: TPSSh/TZVP

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	-0.123
2	C	-0.051
3	C	-0.051
4	C	-0.117
5	C	-0.117
6	H	0.114
7	H	0.114
8	H	0.116
9	H	0.116

<r²>	81.447
(<r²>)^1/2	9.025

All results from a given calculation for C4H4O (Furan)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₄H₄O (Furan)