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	hartrees
Energy at 0K	-230.020585
Energy at 298.15K
HF Energy	-230.020585
Nuclear repulsion energy	160.697903

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	3306	3167	0.03	189.72	0.13	0.23
2	A₁	3274	3137	2.01	38.36	0.22	0.36
3	A₁	1530	1466	18.36	30.38	0.24	0.38
4	A₁	1433	1373	3.95	15.58	0.43	0.60
5	A₁	1175	1126	0.31	25.15	0.30	0.46
6	A₁	1099	1053	11.62	8.27	0.19	0.31
7	A₁	1024	981	37.76	1.10	0.22	0.36
8	A₁	886	849	15.78	0.43	0.69	0.82
9	A₂	873	836	0.00	1.29	0.75	0.86
10	A₂	723	693	0.00	2.22	0.75	0.86
11	A₂	614	588	0.00	0.07	0.75	0.86
12	B₁	831	796	0.77	0.25	0.75	0.86
13	B₁	758	726	79.78	1.04	0.75	0.86
14	B₁	623	597	17.57	2.37	0.75	0.86
15	B₂	3300	3162	2.91	19.01	0.75	0.86
16	B₂	3263	3126	3.09	97.56	0.75	0.86
17	B₂	1615	1547	0.60	0.20	0.75	0.86
18	B₂	1299	1245	0.15	0.77	0.75	0.86
19	B₂	1222	1170	18.13	1.34	0.75	0.86
20	B₂	1073	1028	1.07	4.71	0.75	0.86
21	B₂	891	853	0.36	3.68	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	2.050	0.850
H7	-2.050	0.850
H8	1.374	-1.819
H9	-1.374	-1.819

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3642	1.3642	2.2393	2.2393	2.0736	2.0736	3.2819	3.2819
C2	1.3642		2.1899	1.3607	2.2351	1.0793	3.1850	2.1847	3.2848
C3	1.3642	2.1899		2.2351	1.3607	3.1850	1.0793	3.2848	2.1847
C4	2.2393	1.3607	2.2351		1.4358	2.2474	3.3073	1.0811	2.2614
C5	2.2393	2.2351	1.3607	1.4358		3.3073	2.2474	2.2614	1.0811
H6	2.0736	1.0793	3.1850	2.2474	3.3073		4.1002	2.7538	4.3416
H7	2.0736	3.1850	1.0793	3.3073	2.2474	4.1002		4.3416	2.7538
H8	3.2819	2.1847	3.2848	1.0811	2.2614	2.7538	4.3416		2.7476
H9	3.2819	3.2848	2.1847	2.2614	1.0811	4.3416	2.7538	2.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.529	O1	C2	H6	115.626
O1	C3	C5	110.529	O1	C3	H7	115.626
C2	O1	C3	106.765	C2	C4	C5	106.089
C2	C4	H8	126.560	C3	C5	C4	106.089
C3	C5	H9	126.560	C4	C2	H6	133.845
C4	C5	H9	127.351	C5	C3	H7	133.845
C5	C4	H8	127.351

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYPultrafine/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	-0.394
2	C	0.079
3	C	0.079
4	C	-0.177
5	C	-0.177
6	H	0.155
7	H	0.155
8	H	0.140
9	H	0.140

<r²>	81.257
(<r²>)^1/2	9.014

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)