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State	Conformation	minimum conformation	conformer description	state description
1	1	no	OCCO cis	¹A^'
1	2	yes	OCCO trans	¹A^'

	hartrees
Energy at 0K	-343.260593
Energy at 298.15K
HF Energy	-342.806669
Nuclear repulsion energy	272.150778

Atom	x (Å)	y (Å)
O1	0.514	-0.895
C2	-0.535	-1.745
C3	-1.715	-1.065
C4	0.000	0.367
C5	-1.368	0.310
C6	0.897	1.506
O7	2.109	1.448
H8	-0.291	-2.791
H9	-2.699	-1.496
H10	-2.032	1.155
H11	0.363	2.472

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3499	2.2359	1.3629	2.2353	2.4312	2.8345	2.0596	3.2688	3.2699	3.3711
C2	1.3499		1.3623	2.1782	2.2175	3.5517	4.1453	1.0739	2.1784	3.2643	4.3118
C3	2.2359	1.3623		2.2341	1.4180	3.6646	4.5758	2.2376	1.0740	2.2429	4.1027
C4	1.3629	2.1782	2.2341		1.3693	1.4495	2.3699	3.1710	3.2792	2.1801	2.1368
C5	2.2353	2.2175	1.4180	1.3693		2.5610	3.6584	3.2825	2.2433	1.0753	2.7701
C6	2.4312	3.5517	3.6646	1.4495	2.5610		1.2134	4.4577	4.6837	2.9500	1.1042
O7	2.8345	4.1453	4.5758	2.3699	3.6584	1.2134		4.8713	5.6375	4.1515	2.0238
H8	2.0596	1.0739	2.2376	3.1710	3.2825	4.4577	4.8713		2.7337	4.3134	5.3038
H9	3.2688	2.1784	1.0740	3.2792	2.2433	4.6837	5.6375	2.7337		2.7339	5.0124
H10	3.2699	3.2643	2.2429	2.1801	1.0753	2.9500	4.1515	4.3134	2.7339		2.7338
H11	3.3711	4.3118	4.1027	2.1368	2.7701	1.1042	2.0238	5.3038	5.0124	2.7338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.053	O1	C2	H8	115.900
O1	C4	C5	109.799	O1	C4	C6	119.609
C2	O1	C4	106.829	C2	C3	C5	105.779
C2	C3	H9	126.389	C3	C2	H8	133.047
C3	C5	C4	106.541	C3	C5	H10	127.674
C4	C5	H10	125.785	C4	C6	O7	125.508
C4	C6	H11	112.893	C5	C3	H9	127.832
C5	C4	C6	130.592	O7	C6	H11	121.600

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-343.261404
Energy at 298.15K
HF Energy	-342.807394
Nuclear repulsion energy	271.288540

Atom	x (Å)	y (Å)
O1	1.237	-0.304
C2	1.033	-1.638
C3	-0.300	-1.923
C4	0.000	0.287
C5	-0.971	-0.676
C6	-0.028	1.737
O7	-1.051	2.393
H8	1.916	-2.250
H9	-0.738	-2.904
H10	-2.029	-0.489
H11	0.966	2.213

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3497	2.2326	1.3704	2.2388	2.4009	3.5364	2.0610	3.2653	3.2710	2.5312
C2	1.3497		1.3633	2.1844	2.2232	3.5378	4.5378	1.0738	2.1774	3.2706	3.8515
C3	2.2326	1.3633		2.2304	1.4168	3.6702	4.3811	2.2395	1.0742	2.2466	4.3259
C4	1.3704	2.1844	2.2304		1.3671	1.4503	2.3538	3.1785	3.2751	2.1723	2.1551
C5	2.2388	2.2232	1.4168	1.3671		2.5900	3.0694	3.2879	2.2406	1.0744	3.4781
C6	2.4009	3.5378	3.6702	1.4503	2.5900		1.2151	4.4352	4.6948	2.9927	1.1029
O7	3.5364	4.5378	4.3811	2.3538	3.0694	1.2151		5.5095	5.3061	3.0431	2.0257
H8	2.0610	1.0738	2.2395	3.1785	3.2879	4.4352	5.5095		2.7334	4.3198	4.5625
H9	3.2653	2.1774	1.0742	3.2751	2.2406	4.6948	5.3061	2.7334		2.7383	5.3936
H10	3.2710	3.2706	2.2466	2.1723	1.0744	2.9927	3.0431	4.3198	2.7383		4.0340
H11	2.5312	3.8515	4.3259	2.1551	3.4781	1.1029	2.0257	4.5625	5.3936	4.0340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.762	O1	C2	H8	116.052
O1	C4	C5	109.734	O1	C4	C6	116.647
C2	O1	C4	106.847	C2	C3	C5	106.182
C2	C3	H9	126.171	C3	C2	H8	133.186
C3	C5	C4	106.475	C3	C5	H10	128.269
C4	C5	H10	125.255	C4	C6	O7	123.796
C4	C6	H11	114.455	C5	C3	H9	127.647
C5	C4	C6	133.619	O7	C6	H11	121.748

All results from a given calculation for C5H4O2 (furfural)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)