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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	-342.381594
Energy at 298.15K
HF Energy	-341.359267
Nuclear repulsion energy	271.711762

Atom	x (Å)	y (Å)
O1	0.498	-0.900
C2	-0.568	-1.732
C3	-1.743	-1.038
C4	0.000	0.366
C5	-1.369	0.345
C6	0.937	1.496
O7	2.143	1.392
H8	-0.346	-2.784
H9	-2.735	-1.450
H10	-2.022	1.201
H11	0.432	2.477

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3520	2.2446	1.3605	2.2438	2.4367	2.8216	2.0636	3.2792	3.2801	3.3782
C2	1.3520		1.3645	2.1738	2.2263	3.5623	4.1365	1.0746	2.1854	3.2730	4.3266
C3	2.2446	1.3645		2.2380	1.4327	3.6886	4.5831	2.2358	1.0744	2.2557	4.1336
C4	1.3605	2.1738	2.2380		1.3690	1.4684	2.3761	3.1685	3.2830	2.1870	2.1550
C5	2.2438	2.2263	1.4327	1.3690		2.5775	3.6648	3.2917	2.2557	1.0759	2.7909
C6	2.4367	3.5623	3.6886	1.4684	2.5775		1.2106	4.4682	4.7081	2.9736	1.1034
O7	2.8216	4.1365	4.5831	2.3761	3.6648	1.2106		4.8610	5.6457	4.1693	2.0267
H8	2.0636	1.0746	2.2358	3.1685	3.2917	4.4682	4.8610		2.7365	4.3221	5.3181
H9	3.2792	2.1854	1.0744	3.2830	2.2557	4.7081	5.6457	2.7365		2.7445	5.0450
H10	3.2801	3.2730	2.2557	2.1870	1.0759	2.9736	4.1693	4.3221	2.7445		2.7659
H11	3.3782	4.3266	4.1336	2.1550	2.7909	1.1034	2.0267	5.3181	5.0450	2.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.440	O1	C2	H8	116.038
O1	C4	C5	110.577	O1	C4	C6	118.885
C2	O1	C4	106.524	C2	C3	C5	105.454
C2	C3	H9	126.886	C3	C2	H8	132.522
C3	C5	C4	106.005	C3	C5	H10	127.524
C4	C5	H10	126.471	C4	C6	O7	124.699
C4	C6	H11	113.082	C5	C3	H9	127.660
C5	C4	C6	130.538	O7	C6	H11	122.218

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP3/6-31+G**

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	-342.383421
Energy at 298.15K
HF Energy	-341.361446
Nuclear repulsion energy	270.853203

Atom	x (Å)	y (Å)
O1	1.253	-0.260
C2	1.091	-1.603
C3	-0.231	-1.940
C4	0.000	0.283
C5	-0.950	-0.701
C6	-0.090	1.749
O7	-1.146	2.345
H8	1.992	-2.189
H9	-0.640	-2.934
H10	-2.014	-0.549
H11	0.882	2.267

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3532	2.2426	1.3656	2.2469	2.4164	3.5408	2.0659	3.2770	3.2802	2.5535
C2	1.3532		1.3648	2.1784	2.2312	3.5539	4.5372	1.0746	2.1839	3.2789	3.8755
C3	2.2426	1.3648		2.2347	1.4323	3.6917	4.3812	2.2370	1.0746	2.2608	4.3520
C4	1.3656	2.1784	2.2347		1.3672	1.4691	2.3590	3.1742	3.2795	2.1791	2.1718
C5	2.2469	2.2312	1.4323	1.3672		2.5962	3.0518	3.2965	2.2542	1.0750	3.4879
C6	2.4164	3.5539	3.6917	1.4691	2.5962		1.2120	4.4544	4.7149	2.9972	1.1020
O7	3.5408	4.5372	4.3812	2.3590	3.0518	1.2120		5.5133	5.3026	3.0215	2.0296
H8	2.0659	1.0746	2.2370	3.1742	3.2965	4.4544	5.5133		2.7355	4.3283	4.5919
H9	3.2770	2.1839	1.0746	3.2795	2.2542	4.7149	5.3026	2.7355		2.7517	5.4192
H10	3.2802	3.2789	2.2608	2.1791	1.0750	2.9972	3.0215	4.3283	2.7517		4.0400
H11	2.5535	3.8755	4.3520	2.1718	3.4879	1.1020	2.0296	4.5919	5.4192	4.0400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.195	O1	C2	H8	116.158
O1	C4	C5	110.614	O1	C4	C6	116.907
C2	O1	C4	106.494	C2	C3	C5	105.797
C2	C3	H9	126.676	C3	C2	H8	132.648
C3	C5	C4	105.900	C3	C5	H10	128.198
C4	C5	H10	125.901	C4	C6	O7	122.962
C4	C6	H11	114.520	C5	C3	H9	127.527
C5	C4	C6	132.479	O7	C6	H11	122.518

All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)