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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	-343.044238
Energy at 298.15K
HF Energy	-341.499899
Nuclear repulsion energy	272.923460

Atom	x (Å)	y (Å)
O1	0.511	-0.887
C2	-0.535	-1.736
C3	-1.715	-1.053
C4	0.000	0.364
C5	-1.371	0.313
C6	0.899	1.498
O7	2.110	1.427
H8	-0.290	-2.780
H9	-2.696	-1.487
H10	-2.028	1.163
H11	0.376	2.467

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3466	2.2321	1.3514	2.2317	2.4160	2.8127	2.0557	3.2625	3.2630	3.3567
C2	1.3466		1.3640	2.1669	2.2132	3.5368	4.1227	1.0726	2.1757	3.2607	4.3002
C3	2.2321	1.3640		2.2246	1.4089	3.6518	4.5586	2.2393	1.0729	2.2374	4.0937
C4	1.3514	2.1669	2.2246		1.3715	1.4465	2.3627	3.1577	3.2706	2.1797	2.1361
C5	2.2317	2.2132	1.4089	1.3715		2.5595	3.6546	3.2768	2.2361	1.0741	2.7724
C6	2.4160	3.5368	3.6518	1.4465	2.5595		1.2140	4.4400	4.6724	2.9457	1.1013
O7	2.8127	4.1227	4.5586	2.3627	3.6546	1.2140		4.8436	5.6208	4.1469	2.0230
H8	2.0557	1.0726	2.2393	3.1577	3.2768	4.4400	4.8436		2.7311	4.3089	5.2892
H9	3.2625	2.1757	1.0729	3.2706	2.2361	4.6724	5.6208	2.7311		2.7331	5.0072
H10	3.2630	3.2607	2.2374	2.1797	1.0741	2.9457	4.1469	4.3089	2.7331		2.7347
H11	3.3567	4.3002	4.0937	2.1361	2.7724	1.1013	2.0230	5.2892	5.0072	2.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.867	O1	C2	H8	115.912
O1	C4	C5	110.089	O1	C4	C6	119.390
C2	O1	C4	106.868	C2	C3	C5	105.900
C2	C3	H9	126.038	C3	C2	H8	133.220
C3	C5	C4	106.275	C3	C5	H10	128.095
C4	C5	H10	125.630	C4	C6	O7	125.040
C4	C6	H11	113.248	C5	C3	H9	128.062
C5	C4	C6	130.521	O7	C6	H11	121.711

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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	-343.045064
Energy at 298.15K
HF Energy	-341.500291
Nuclear repulsion energy	272.054843

Atom	x (Å)	y (Å)
O1	1.238	-0.273
C2	1.067	-1.609
C3	-0.262	-1.921
C4	0.000	0.285
C5	-0.956	-0.696
C6	-0.061	1.731
O7	-1.103	2.356
H8	1.962	-2.199
H9	-0.675	-2.911
H10	-2.016	-0.525
H11	0.918	2.233

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3465	2.2285	1.3582	2.2348	2.3880	3.5205	2.0574	3.2589	3.2637	2.5262
C2	1.3465		1.3651	2.1730	2.2192	3.5244	4.5195	1.0724	2.1749	3.2674	3.8441
C3	2.2285	1.3651		2.2208	1.4076	3.6569	4.3586	2.2415	1.0732	2.2413	4.3178
C4	1.3582	2.1730	2.2208		1.3695	1.4473	2.3468	3.1651	3.2664	2.1721	2.1535
C5	2.2348	2.2192	1.4076	1.3695		2.5865	3.0556	3.2824	2.2332	1.0733	3.4770
C6	2.3880	3.5244	3.6569	1.4473	2.5865		1.2154	4.4197	4.6824	2.9846	1.1000
O7	3.5205	4.5195	4.3586	2.3468	3.0556	1.2154		5.4902	5.2848	3.0219	2.0246
H8	2.0574	1.0724	2.2415	3.1651	3.2824	4.4197	5.4902		2.7313	4.3157	4.5530
H9	3.2589	2.1749	1.0732	3.2664	2.2332	4.6824	5.2848	2.7313		2.7375	5.3850
H10	3.2637	3.2674	2.2413	2.1721	1.0733	2.9846	3.0219	4.3157	2.7375		4.0261
H11	2.5262	3.8441	4.3178	2.1535	3.4770	1.1000	2.0246	4.5530	5.3850	4.0261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.540	O1	C2	H8	116.082
O1	C4	C5	110.031	O1	C4	C6	116.652
C2	O1	C4	106.921	C2	C3	C5	106.319
C2	C3	H9	125.829	C3	C2	H8	133.378
C3	C5	C4	106.189	C3	C5	H10	128.718
C4	C5	H10	125.093	C4	C6	O7	123.379
C4	C6	H11	114.749	C5	C3	H9	127.852
C5	C4	C6	133.318	O7	C6	H11	121.872

All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)