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	hartrees
Energy at 0K	-229.788284
Energy at 298.15K
HF Energy	-229.788284
Nuclear repulsion energy	161.002777

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	3314	3186	0.03	218.42	0.11	0.20
2	A₁	3285	3159	0.01	30.82	0.30	0.46
3	A₁	1536	1477	21.68	69.73	0.10	0.19
4	A₁	1431	1376	1.44	14.31	0.39	0.56
5	A₁	1173	1128	0.87	36.42	0.11	0.20
6	A₁	1105	1063	12.93	5.68	0.17	0.29
7	A₁	1019	979	43.57	1.26	0.27	0.43
8	A₁	886	852	12.47	0.15	0.57	0.73
9	A₂	872	838	0.00	0.51	0.75	0.86
10	A₂	736	708	0.00	1.30	0.75	0.86
11	A₂	615	591	0.00	0.03	0.75	0.86
12	B₁	846	813	1.17	1.64	0.75	0.86
13	B₁	758	729	112.33	0.03	0.75	0.86
14	B₁	627	603	24.48	0.81	0.75	0.86
15	B₂	3307	3180	0.07	11.53	0.75	0.86
16	B₂	3274	3148	2.05	97.29	0.75	0.86
17	B₂	1612	1551	0.00	0.19	0.75	0.86
18	B₂	1274	1225	0.41	0.63	0.75	0.86
19	B₂	1229	1182	17.07	0.04	0.75	0.86
20	B₂	1062	1021	3.53	5.28	0.75	0.86
21	B₂	887	853	0.81	2.48	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
C2	1.090	0.350
C3	-1.090	0.350
C4	0.716	-0.959
C5	-0.716	-0.959
H6	2.052	0.850
H7	-2.052	0.850
H8	1.380	-1.818
H9	-1.380	-1.818

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3564	1.3564	2.2334	2.2334	2.0749	2.0749	3.2787	3.2787
C2	1.3564		2.1809	1.3611	2.2310	1.0838	3.1821	2.1867	3.2863
C3	1.3564	2.1809		2.2310	1.3611	3.1821	1.0838	3.2863	2.1867
C4	2.2334	1.3611	2.2310		1.4327	2.2484	3.3069	1.0852	2.2652
C5	2.2334	2.2310	1.3611	1.4327		3.3069	2.2484	2.2652	1.0852
H6	2.0749	1.0838	3.1821	2.2484	3.3069		4.1042	2.7509	4.3466
H7	2.0749	3.1821	1.0838	3.3069	2.2484	4.1042		4.3466	2.7509
H8	3.2787	2.1867	3.2863	1.0852	2.2652	2.7509	4.3466		2.7595
H9	3.2787	3.2863	2.1867	2.2652	1.0852	4.3466	2.7509	2.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.540	O1	C2	H6	116.034
O1	C3	C5	110.540	O1	C3	H7	116.034
C2	O1	C3	107.012	C2	C4	C5	105.954
C2	C4	H8	126.362	C3	C5	C4	105.954
C3	C5	H9	126.362	C4	C2	H6	133.426
C4	C5	H9	127.684	C5	C3	H7	133.426
C5	C4	H8	127.684

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-0.408
2	C	0.247
3	C	0.247
4	C	0.769
5	C	0.769
6	H	-0.408
7	H	-0.408
8	H	-0.405
9	H	-0.405

<r²>	81.505
(<r²>)^1/2	9.028

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)