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	hartrees
Energy at 0K	-229.838799
Energy at 298.15K
HF Energy	-229.838799
Nuclear repulsion energy	161.778540

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	3169	0.01	216.34	0.13	0.24
2	A₁	3271	3144	0.12	24.86	0.40	0.57
3	A₁	1534	1474	19.38	41.11	0.16	0.27
4	A₁	1433	1378	2.81	14.68	0.37	0.54
5	A₁	1177	1131	0.86	29.04	0.17	0.30
6	A₁	1113	1069	14.18	5.81	0.22	0.36
7	A₁	1025	985	40.11	0.83	0.25	0.40
8	A₁	890	856	14.12	0.37	0.73	0.84
9	A₂	897	862	0.00	0.43	0.75	0.86
10	A₂	747	718	0.00	0.07	0.75	0.86
11	A₂	621	597	0.00	0.01	0.75	0.86
12	B₁	865	831	0.11	0.50	0.75	0.86
13	B₁	767	738	102.51	0.45	0.75	0.86
14	B₁	633	608	23.68	1.44	0.75	0.86
15	B₂	3290	3162	0.55	9.28	0.75	0.86
16	B₂	3261	3134	1.96	100.16	0.75	0.86
17	B₂	1614	1551	0.39	0.50	0.75	0.86
18	B₂	1291	1240	0.54	0.54	0.75	0.86
19	B₂	1234	1186	17.25	0.33	0.75	0.86
20	B₂	1072	1030	3.09	4.71	0.75	0.86
21	B₂	894	859	0.55	3.28	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.152
C2	1.086	0.347
C3	-1.086	0.347
C4	0.714	-0.954
C5	-0.714	-0.954
H6	2.041	0.843
H7	-2.041	0.843
H8	1.371	-1.808
H9	-1.371	-1.808

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3517	1.3517	2.2233	2.2233	2.0647	2.0647	3.2616	3.2616
C2	1.3517		2.1717	1.3530	2.2204	1.0767	3.1664	2.1734	3.2678
C3	1.3517	2.1717		2.2204	1.3530	3.1664	1.0767	3.2678	2.1734
C4	2.2233	1.3530	2.2204		1.4272	2.2342	3.2892	1.0776	2.2527
C5	2.2233	2.2204	1.3530	1.4272		3.2892	2.2342	2.2527	1.0776
H6	2.0647	1.0767	3.1664	2.2342	3.2892		4.0829	2.7341	4.3210
H7	2.0647	3.1664	1.0767	3.2892	2.2342	4.0829		4.3210	2.7341
H8	3.2616	2.1734	3.2678	1.0776	2.2527	2.7341	4.3210		2.7420
H9	3.2616	3.2678	2.1734	2.2527	1.0776	4.3210	2.7341	2.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.577	O1	C2	H6	116.020
O1	C3	C5	110.577	O1	C3	H7	116.020
C2	O1	C3	106.903	C2	C4	C5	105.971
C2	C4	H8	126.434	C3	C5	C4	105.971
C3	C5	H9	126.434	C4	C2	H6	133.403
C4	C5	H9	127.596	C5	C3	H7	133.403
C5	C4	H8	127.596

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/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	-0.131
2	C	-0.023
3	C	-0.023
4	C	-0.175
5	C	-0.175
6	H	0.137
7	H	0.137
8	H	0.127
9	H	0.127

<r²>	80.660
(<r²>)^1/2	8.981

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)