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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	-342.839523
Energy at 298.15K
HF Energy	-341.498965
Nuclear repulsion energy	272.168729

Atom	x (Å)	y (Å)
O1	0.509	-0.890
C2	-0.541	-1.739
C3	-1.723	-1.052
C4	0.000	0.366
C5	-1.375	0.318
C6	0.907	1.500
O7	2.121	1.423
H8	-0.296	-2.785
H9	-2.707	-1.485
H10	-2.032	1.171
H11	0.387	2.473

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3502	2.2386	1.3550	2.2384	2.4222	2.8181	2.0597	3.2712	3.2717	3.3649
C2	1.3502		1.3678	2.1727	2.2197	3.5470	4.1321	1.0748	2.1812	3.2695	4.3124
C3	2.2386	1.3678		2.2313	1.4134	3.6641	4.5713	2.2454	1.0751	2.2439	4.1078
C4	1.3550	2.1727	2.2313		1.3758	1.4518	2.3693	3.1649	3.2795	2.1855	2.1423
C5	2.2384	2.2197	1.4134	1.3758		2.5694	3.6658	3.2856	2.2422	1.0763	2.7831
C6	2.4222	3.5470	3.6641	1.4518	2.5694		1.2164	4.4506	4.6872	2.9567	1.1035
O7	2.8181	4.1321	4.5713	2.3693	3.6658	1.2164		4.8524	5.6357	4.1600	2.0274
H8	2.0597	1.0748	2.2454	3.1649	3.2856	4.4506	4.8524		2.7388	4.3201	5.3023
H9	3.2712	2.1812	1.0751	3.2795	2.2422	4.6872	5.6357	2.7388		2.7409	5.0238
H10	3.2717	3.2695	2.2439	2.1855	1.0763	2.9567	4.1600	4.3201	2.7409		2.7465
H11	3.3649	4.3124	4.1078	2.1423	2.7831	1.1035	2.0274	5.3023	5.0238	2.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.894	O1	C2	H8	115.816
O1	C4	C5	110.106	O1	C4	C6	119.268
C2	O1	C4	106.867	C2	C3	C5	105.885
C2	C3	H9	126.047	C3	C2	H8	133.290
C3	C5	C4	106.247	C3	C5	H10	128.131
C4	C5	H10	125.622	C4	C6	O7	125.003
C4	C6	H11	113.234	C5	C3	H9	128.068
C5	C4	C6	130.626	O7	C6	H11	121.763

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/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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	hartrees
Energy at 0K	-342.840357
Energy at 298.15K
HF Energy	-341.499380
Nuclear repulsion energy	271.288573

Atom	x (Å)	y (Å)
O1	1.239	-0.280
C2	1.061	-1.618
C3	-0.273	-1.926
C4	0.000	0.285
C5	-0.964	-0.694
C6	-0.051	1.736
O7	-1.091	2.370
H8	1.956	-2.213
H9	-0.691	-2.917
H10	-2.025	-0.517
H11	0.933	2.232

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3501	2.2350	1.3619	2.2416	2.3939	3.5288	2.0614	3.2675	3.2725	2.5310
C2	1.3501		1.3689	2.1790	2.2258	3.5343	4.5318	1.0746	2.1803	3.2762	3.8529
C3	2.2350	1.3689		2.2274	1.4122	3.6691	4.3729	2.2477	1.0753	2.2477	4.3297
C4	1.3619	2.1790	2.2274		1.3738	1.4526	2.3533	3.1724	3.2752	2.1778	2.1597
C5	2.2416	2.2258	1.4122	1.3738		2.5964	3.0667	3.2913	2.2394	1.0755	3.4876
C6	2.3939	3.5343	3.6691	1.4526	2.5964		1.2178	4.4300	4.6970	2.9959	1.1021
O7	3.5288	4.5318	4.3729	2.3533	3.0667	1.2178		5.5033	5.3018	3.0344	2.0290
H8	2.0614	1.0746	2.2477	3.1724	3.2913	4.4300	5.5033		2.7389	4.3269	4.5612
H9	3.2675	2.1803	1.0753	3.2752	2.2394	4.6970	5.3018	2.7389		2.7454	5.3992
H10	3.2725	3.2762	2.2477	2.1778	1.0755	2.9959	3.0344	4.3269	2.7454		4.0387
H11	2.5310	3.8529	4.3297	2.1597	3.4876	1.1021	2.0290	4.5612	5.3992	4.0387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.564	O1	C2	H8	115.990
O1	C4	C5	110.048	O1	C4	C6	116.512
C2	O1	C4	106.920	C2	C3	C5	106.307
C2	C3	H9	125.828	C3	C2	H8	133.446
C3	C5	C4	106.161	C3	C5	H10	128.747
C4	C5	H10	125.092	C4	C6	O7	123.347
C4	C6	H11	114.732	C5	C3	H9	127.865
C5	C4	C6	133.440	O7	C6	H11	121.921

All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)