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	hartrees
Energy at 0K	-230.027375
Energy at 298.15K
HF Energy	-230.027375
Nuclear repulsion energy	160.722765

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	3300	3171	0.00	196.64	0.12	0.22
2	A₁	3270	3142	1.27	33.92	0.25	0.40
3	A₁	1529	1469	18.50	31.55	0.24	0.39
4	A₁	1430	1374	3.70	15.35	0.43	0.60
5	A₁	1173	1127	0.35	25.83	0.29	0.45
6	A₁	1098	1055	11.77	8.22	0.19	0.33
7	A₁	1023	982	37.74	1.13	0.24	0.39
8	A₁	886	851	15.64	0.40	0.68	0.81
9	A₂	879	845	0.00	1.25	0.75	0.86
10	A₂	727	699	0.00	2.44	0.75	0.86
11	A₂	614	590	0.00	0.07	0.75	0.86
12	B₁	838	806	0.32	0.25	0.75	0.86
13	B₁	761	731	77.81	1.08	0.75	0.86
14	B₁	623	599	17.40	2.36	0.75	0.86
15	B₂	3294	3165	2.04	16.57	0.75	0.86
16	B₂	3260	3132	2.84	99.67	0.75	0.86
17	B₂	1613	1550	0.54	0.19	0.75	0.86
18	B₂	1296	1245	0.16	0.82	0.75	0.86
19	B₂	1220	1172	17.46	1.31	0.75	0.86
20	B₂	1071	1029	1.12	4.94	0.75	0.86
21	B₂	890	855	0.37	3.67	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.161
C2	1.095	0.347
C3	-1.095	0.347
C4	0.718	-0.960
C5	-0.718	-0.960
H6	2.051	0.847
H7	-2.051	0.847
H8	1.374	-1.818
H9	-1.374	-1.818

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3642	1.3642	2.2389	2.2389	2.0749	2.0749	3.2806	3.2806
C2	1.3642		2.1900	1.3605	2.2348	1.0787	3.1854	2.1834	3.2839
C3	1.3642	2.1900		2.2348	1.3605	3.1854	1.0787	3.2839	2.1834
C4	2.2389	1.3605	2.2348		1.4354	2.2455	3.3061	1.0803	2.2607
C5	2.2389	2.2348	1.3605	1.4354		3.3061	2.2455	2.2607	1.0803
H6	2.0749	1.0787	3.1854	2.2455	3.3061		4.1019	2.7499	4.3395
H7	2.0749	3.1854	1.0787	3.3061	2.2455	4.1019		4.3395	2.7499
H8	3.2806	2.1834	3.2839	1.0803	2.2607	2.7499	4.3395		2.7473
H9	3.2806	3.2839	2.1834	2.2607	1.0803	4.3395	2.7499	2.7473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.514	O1	C2	H6	115.790
O1	C3	C5	110.514	O1	C3	H7	115.790
C2	O1	C3	106.771	C2	C4	C5	106.101
C2	C4	H8	126.511	C3	C5	C4	106.101
C3	C5	H9	126.511	C4	C2	H6	133.696
C4	C5	H9	127.388	C5	C3	H7	133.696
C5	C4	H8	127.388

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/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	-0.406
2	C	0.129
3	C	0.129
4	C	-0.131
5	C	-0.131
6	H	0.111
7	H	0.111
8	H	0.095
9	H	0.095

<r²>	81.241
(<r²>)^1/2	9.013

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)