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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	-342.828112
Energy at 298.15K
HF Energy	-341.497943
Nuclear repulsion energy	272.265839

Atom	x (Å)	y (Å)
O1	0.509	-0.890
C2	-0.541	-1.738
C3	-1.723	-1.051
C4	0.000	0.365
C5	-1.374	0.318
C6	0.907	1.499
O7	2.120	1.423
H8	-0.297	-2.784
H9	-2.706	-1.485
H10	-2.031	1.171
H11	0.386	2.471

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3494	2.2381	1.3545	2.2379	2.4217	2.8182	2.0587	3.2702	3.2709	3.3633
C2	1.3494		1.3673	2.1713	2.2188	3.5457	4.1311	1.0743	2.1807	3.2681	4.3096
C3	2.2381	1.3673		2.2304	1.4132	3.6634	4.5703	2.2442	1.0747	2.2432	4.1052
C4	1.3545	2.1713	2.2304		1.3752	1.4520	2.3690	3.1633	3.2782	2.1848	2.1410
C5	2.2379	2.2188	1.4132	1.3752		2.5689	3.6647	3.2842	2.2416	1.0759	2.7807
C6	2.4217	3.5457	3.6634	1.4520	2.5689		1.2152	4.4491	4.6861	2.9562	1.1033
O7	2.8182	4.1311	4.5703	2.3690	3.6647	1.2152		4.8517	5.6344	4.1584	2.0266
H8	2.0587	1.0743	2.2442	3.1633	3.2842	4.4491	4.8517		2.7374	4.3182	5.2995
H9	3.2702	2.1807	1.0747	3.2782	2.2416	4.6861	5.6344	2.7374		2.7400	5.0209
H10	3.2709	3.2681	2.2432	2.1848	1.0759	2.9562	4.1584	4.3182	2.7400		2.7441
H11	3.3633	4.3096	4.1052	2.1410	2.7807	1.1033	2.0266	5.2995	5.0209	2.7441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.934	O1	C2	H8	115.829
O1	C4	C5	110.133	O1	C4	C6	119.251
C2	O1	C4	106.840	C2	C3	C5	105.861
C2	C3	H9	126.073	C3	C2	H8	133.237
C3	C5	C4	106.233	C3	C5	H10	128.123
C4	C5	H10	125.645	C4	C6	O7	125.065
C4	C6	H11	113.127	C5	C3	H9	128.066
C5	C4	C6	130.617	O7	C6	H11	121.809

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/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	-342.828995
Energy at 298.15K
HF Energy	-341.498496
Nuclear repulsion energy	271.396350

Atom	x (Å)	y (Å)
O1	1.240	-0.277
C2	1.064	-1.615
C3	-0.269	-1.926
C4	0.000	0.284
C5	-0.962	-0.696
C6	-0.055	1.736
O7	-1.095	2.367
H8	1.960	-2.208
H9	-0.685	-2.917
H10	-2.023	-0.521
H11	0.928	2.233

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3495	2.2346	1.3609	2.2409	2.3937	3.5276	2.0605	3.2667	3.2714	2.5297
C2	1.3495		1.3684	2.1772	2.2246	3.5332	4.5299	1.0742	2.1798	3.2747	3.8508
C3	2.2346	1.3684		2.2266	1.4119	3.6683	4.3716	2.2464	1.0749	2.2471	4.3280
C4	1.3609	2.1772	2.2266		1.3733	1.4527	2.3530	3.1704	3.2741	2.1772	2.1586
C5	2.2409	2.2246	1.4119	1.3733		2.5954	3.0655	3.2897	2.2388	1.0751	3.4859
C6	2.3937	3.5332	3.6683	1.4527	2.5954		1.2166	4.4288	4.6958	2.9943	1.1019
O7	3.5276	4.5299	4.3716	2.3530	3.0655	1.2166		5.5011	5.3001	3.0332	2.0281
H8	2.0605	1.0742	2.2464	3.1704	3.2897	4.4288	5.5011		2.7377	4.3249	4.5592
H9	3.2667	2.1798	1.0749	3.2741	2.2388	4.6958	5.3001	2.7377		2.7446	5.3971
H10	3.2714	3.2747	2.2471	2.1772	1.0751	2.9943	3.0332	4.3249	2.7446		4.0366
H11	2.5297	3.8508	4.3280	2.1586	3.4859	1.1019	2.0281	4.5592	5.3971	4.0366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.606	O1	C2	H8	115.997
O1	C4	C5	110.085	O1	C4	C6	116.552
C2	O1	C4	106.893	C2	C3	C5	106.273
C2	C3	H9	125.863	C3	C2	H8	133.397
C3	C5	C4	106.143	C3	C5	H10	128.747
C4	C5	H10	125.110	C4	C6	O7	123.406
C4	C6	H11	114.639	C5	C3	H9	127.864
C5	C4	C6	133.362	O7	C6	H11	121.955

All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP2/cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)