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	hartrees
Energy at 0K	-229.743947
Energy at 298.15K
HF Energy	-229.743947
Nuclear repulsion energy	159.859626

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	3235	3182	0.03	204.00	0.12	0.22
2	A₁	3207	3154	1.74	33.43	0.27	0.43
3	A₁	1487	1463	15.95	28.89	0.25	0.39
4	A₁	1398	1375	3.10	10.65	0.47	0.64
5	A₁	1144	1125	0.21	25.52	0.26	0.41
6	A₁	1082	1064	6.90	10.06	0.28	0.43
7	A₁	999	983	37.34	1.71	0.28	0.44
8	A₁	858	844	13.08	0.32	0.70	0.83
9	A₂	828	814	0.00	1.16	0.75	0.86
10	A₂	679	668	0.00	2.18	0.75	0.86
11	A₂	595	585	0.00	0.04	0.75	0.86
12	B₁	782	770	3.05	0.66	0.75	0.86
13	B₁	723	711	85.05	0.74	0.75	0.86
14	B₁	610	600	13.66	2.24	0.75	0.86
15	B₂	3230	3176	2.33	17.00	0.75	0.86
16	B₂	3196	3143	2.37	103.76	0.75	0.86
17	B₂	1566	1540	0.39	0.12	0.75	0.86
18	B₂	1251	1230	0.18	0.87	0.75	0.86
19	B₂	1191	1172	16.44	1.23	0.75	0.86
20	B₂	1041	1024	2.57	4.49	0.75	0.86
21	B₂	860	846	0.17	3.41	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.169
C2	1.099	0.350
C3	-1.099	0.350
C4	0.718	-0.967
C5	-0.718	-0.967
H6	2.060	0.859
H7	-2.060	0.859
H8	1.379	-1.832
H9	-1.379	-1.832

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3709	1.3709	2.2531	2.2531	2.0832	2.0832	3.3029	3.3029
C2	1.3709		2.1983	1.3702	2.2441	1.0876	3.2000	2.1997	3.3021
C3	1.3709	2.1983		2.2441	1.3702	3.2000	1.0876	3.3021	2.1997
C4	2.2531	1.3702	2.2441		1.4368	2.2656	3.3246	1.0891	2.2694
C5	2.2531	2.2441	1.3702	1.4368		3.3246	2.2656	2.2694	1.0891
H6	2.0832	1.0876	3.2000	2.2656	3.3246		4.1201	2.7759	4.3672
H7	2.0832	3.2000	1.0876	3.3246	2.2656	4.1201		4.3672	2.7759
H8	3.3029	2.1997	3.3021	1.0891	2.2694	2.7759	4.3672		2.7589
H9	3.3029	3.3021	2.1997	2.2694	1.0891	4.3672	2.7759	2.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.567	O1	C2	H6	115.371
O1	C3	C5	110.567	O1	C3	H7	115.371
C2	O1	C3	106.599	C2	C4	C5	106.133
C2	C4	H8	126.498	C3	C5	C4	106.133
C3	C5	H9	126.498	C4	C2	H6	134.062
C4	C5	H9	127.368	C5	C3	H7	134.062
C5	C4	H8	127.368

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBEultrafine/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	-0.353
2	C	0.054
3	C	0.054
4	C	-0.185
5	C	-0.185
6	H	0.161
7	H	0.161
8	H	0.147
9	H	0.147

<r²>	81.904
(<r²>)^1/2	9.050

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)