	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

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

Conformer 1 (OCCO cis)

Jump to S1C2

Energy calculated at MP2=FULL/cc-pVQZ

	hartrees
Energy at 0K	-343.027581
Energy at 298.15K
HF Energy	-341.498832
Nuclear repulsion energy	272.992249

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVQZ

A	B	C
0.27485	0.07078	0.05628

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.508	-0.887	0.000
C2	-0.538	-1.733	0.000
C3	-1.718	-1.049	0.000
C4	0.000	0.364	0.000
C5	-1.371	0.317	0.000
C6	0.903	1.495	0.000
O7	2.114	1.420	0.000
H8	-0.296	-2.777	0.000
H9	-2.699	-1.481	0.000
H10	-2.026	1.167	0.000
H11	0.383	2.465	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3457	2.2319	1.3510	2.2315	2.4149	2.8110	2.0541	3.2618	3.2621	3.3546
C2	1.3457		1.3637	2.1658	2.2126	3.5357	4.1204	1.0718	2.1754	3.2595	4.2982
C3	2.2319	1.3637		2.2245	1.4091	3.6527	4.5582	2.2382	1.0722	2.2371	4.0939
C4	1.3510	2.1658	2.2245		1.3714	1.4472	2.3628	3.1558	3.2698	2.1790	2.1352
C5	2.2315	2.2126	1.4091	1.3714		2.5611	3.6549	3.2755	2.2356	1.0734	2.7730
C6	2.4149	3.5357	3.6527	1.4472	2.5611		1.2128	4.4377	4.6729	2.9476	1.1008
O7	2.8110	4.1204	4.5582	2.3628	3.6549	1.2128		4.8400	5.6197	4.1475	2.0220
H8	2.0541	1.0718	2.2382	3.1558	3.2755	4.4377	4.8400		2.7303	4.3070	5.2862
H9	3.2618	2.1754	1.0722	3.2698	2.2356	4.6729	5.6197	2.7303		2.7324	5.0071
H10	3.2621	3.2595	2.2371	2.1790	1.0734	2.9476	4.1475	4.3070	2.7324		2.7362
H11	3.3546	4.2982	4.0939	2.1352	2.7730	1.1008	2.0220	5.2862	5.0071	2.7362

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.918		O1	C2	H8	115.888
O1	C4	C5	110.104		O1	C4	C6	119.276
C2	O1	C4	106.858		C2	C3	C5	105.860
C2	C3	H9	126.092		C3	C2	H8	133.194
C3	C5	C4	106.260		C3	C5	H10	128.108
C4	C5	H10	125.632		C4	C6	O7	125.074
C4	C6	H11	113.152		C5	C3	H9	128.048
C5	C4	C6	130.620		O7	C6	H11	121.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVQZ

	hartrees
Energy at 0K	-343.028472
Energy at 298.15K	-343.033333
HF Energy	-341.499363
Nuclear repulsion energy	272.117202

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3329	3186	0.21	161.82	0.12	0.21
2	A'	3314	3172	2.81	36.68	0.23	0.38
3	A'	3302	3160	0.14	73.43	0.74	0.85
4	A'	3003	2875	71.78	140.80	0.26	0.41
5	A'	1744	1669	201.32	140.57	0.33	0.49
6	A'	1606	1537	51.28	19.59	0.31	0.48
7	A'	1511	1446	63.76	172.04	0.27	0.42
8	A'	1457	1395	2.17	3.73	0.29	0.45
9	A'	1410	1350	10.94	30.46	0.37	0.54
10	A'	1290	1235	11.20	7.82	0.11	0.20
11	A'	1274	1219	20.44	3.73	0.73	0.84
12	A'	1200	1149	10.09	6.44	0.12	0.22
13	A'	1121	1073	16.11	13.08	0.25	0.40
14	A'	1042	997	36.44	2.82	0.23	0.38
15	A'	969	927	7.71	4.86	0.09	0.16
16	A'	898	860	4.84	4.65	0.75	0.86
17	A'	760	728	66.06	2.55	0.75	0.85
18	A'	502	480	0.60	5.22	0.27	0.42
19	A'	204	195	7.14	0.40	0.34	0.51
20	A"	1017	974	0.20	2.01	0.75	0.86
21	A"	910	871	0.37	0.14	0.75	0.86
22	A"	845	809	11.96	0.08	0.75	0.86
23	A"	775	742	59.36	0.35	0.75	0.86
24	A"	657	629	0.72	0.34	0.75	0.86
25	A"	620	593	7.76	0.14	0.75	0.86
26	A"	253	242	12.86	1.55	0.75	0.86
27	A"	153	146	3.35	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17582.9 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 16828.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVQZ

A	B	C
0.27598	0.06902	0.05521

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.237	-0.276	0.000
C2	1.062	-1.610	0.000
C3	-0.267	-1.921	0.000
C4	0.000	0.284	0.000
C5	-0.958	-0.694	0.000
C6	-0.056	1.731	0.000
O7	-1.095	2.360	0.000
H8	1.956	-2.202	0.000
H9	-0.681	-2.910	0.000
H10	-2.017	-0.521	0.000
H11	0.925	2.227	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3458	2.2285	1.3573	2.2345	2.3870	3.5190	2.0559	3.2583	3.2626	2.5226
C2	1.3458		1.3648	2.1716	2.2185	3.5233	4.5185	1.0717	2.1746	3.2661	3.8401
C3	2.2285	1.3648		2.2207	1.4079	3.6575	4.3602	2.2404	1.0724	2.2411	4.3158
C4	1.3573	2.1716	2.2207		1.3695	1.4480	2.3472	3.1628	3.2656	2.1714	2.1523
C5	2.2345	2.2185	1.4079	1.3695		2.5875	3.0577	3.2810	2.2327	1.0726	3.4760
C6	2.3870	3.5233	3.6575	1.4480	2.5875		1.2142	4.4174	4.6825	2.9853	1.0995
O7	3.5190	4.5185	4.3602	2.3472	3.0577	1.2142		5.4879	5.2862	3.0249	2.0236
H8	2.0559	1.0717	2.2404	3.1628	3.2810	4.4174	5.4879		2.7306	4.3137	4.5476
H9	3.2583	2.1746	1.0724	3.2656	2.2327	4.6825	5.2862	2.7306		2.7371	5.3824
H10	3.2626	3.2661	2.2411	2.1714	1.0726	2.9853	3.0249	4.3137	2.7371		4.0254
H11	2.5226	3.8401	4.3158	2.1523	3.4760	1.0995	2.0236	4.5476	5.3824	4.0254

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	110.593		O1	C2	H8	116.056
O1	C4	C5	110.063		O1	C4	C6	116.583
C2	O1	C4	106.906		C2	C3	C5	106.271
C2	C3	H9	125.884		C3	C2	H8	133.351
C3	C5	C4	106.167		C3	C5	H10	128.741
C4	C5	H10	125.092		C4	C6	O7	123.460
C4	C6	H11	114.619		C5	C3	H9	127.845
C5	C4	C6	133.354		O7	C6	H11	121.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability