CCCBDB calculation results Page

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/6-31G**

	hartrees
Energy at 0K	-342.400250
Energy at 298.15K	-342.405016
HF Energy	-341.356753
Nuclear repulsion energy	271.312401

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/6-31G**

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'	3371	3149	0.02	139.22	0.13	0.22
2	A'	3350	3130	0.08	53.84	0.44	0.61
3	A'	3336	3117	1.06	69.04	0.60	0.75
4	A'	3024	2825	104.54	120.78	0.29	0.44
5	A'	1767	1651	177.46	120.78	0.30	0.47
6	A'	1622	1516	4.71	0.28	0.20	0.34
7	A'	1543	1441	36.29	88.22	0.34	0.51
8	A'	1473	1377	19.56	33.60	0.36	0.53
9	A'	1428	1335	1.07	15.67	0.13	0.22
10	A'	1360	1271	23.48	7.91	0.28	0.44
11	A'	1281	1197	12.30	5.96	0.45	0.62
12	A'	1230	1149	17.11	5.07	0.14	0.24
13	A'	1131	1057	4.27	7.52	0.46	0.63
14	A'	1075	1004	32.19	4.14	0.33	0.49
15	A'	960	897	17.94	4.27	0.14	0.25
16	A'	899	840	8.08	6.36	0.73	0.84
17	A'	772	722	61.90	1.91	0.75	0.85
18	A'	503	470	1.31	6.11	0.31	0.47
19	A'	201	188	5.05	0.97	0.65	0.79
20	A"	1005	939	0.04	5.46	0.75	0.86
21	A"	830	775	0.69	0.97	0.75	0.86
22	A"	804	751	14.09	0.94	0.75	0.86
23	A"	760	710	52.82	0.70	0.75	0.86
24	A"	640	598	6.00	2.27	0.75	0.86
25	A"	575	537	1.04	0.04	0.75	0.86
26	A"	279	261	10.43	0.69	0.75	0.86
27	A"	128	120	1.56	1.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17671.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 16512.7 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/6-31G**

A	B	C
0.27081	0.07012	0.05570

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.495	-0.896
C2	-0.577	-1.729
C3	-1.748	-1.019
C4	0.000	0.376
C5	-1.377	0.347
C6	0.940	1.487
O7	2.161	1.367
H8	-0.350	-2.780
H9	-2.741	-1.432
H10	-2.026	1.206
H11	0.451	2.476

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3579	2.2466	1.3642	2.2469	2.4236	2.8094	2.0651	3.2804	3.2821	3.3718
C2	1.3579		1.3698	2.1828	2.2254	3.5560	4.1328	1.0749	2.1846	3.2739	4.3291
C3	2.2466	1.3698		2.2368	1.4160	3.6754	4.5796	2.2484	1.0754	2.2430	4.1296
C4	1.3642	2.1828	2.2368		1.3775	1.4554	2.3769	3.1751	3.2840	2.1896	2.1480
C5	2.2469	2.2254	1.4160	1.3775		2.5824	3.6817	3.2915	2.2422	1.0767	2.8060
C6	2.4236	3.5560	3.6754	1.4554	2.5824		1.2263	4.4575	4.6983	2.9792	1.1035
O7	2.8094	4.1328	4.5796	2.3769	3.6817	1.2263		4.8474	5.6447	4.1894	2.0379
H8	2.0651	1.0749	2.2484	3.1751	3.2915	4.4575	4.8474		2.7450	4.3244	5.3166
H9	3.2804	2.1846	1.0754	3.2840	2.2422	4.6983	5.6447	2.7450		2.7341	5.0463
H10	3.2821	3.2739	2.2430	2.1896	1.0767	2.9792	4.1894	4.3244	2.7341		2.7832
H11	3.3718	4.3291	4.1296	2.1480	2.8060	1.1035	2.0379	5.3166	5.0463	2.7832

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.897	O1	C2	H8	115.683
O1	C4	C5	110.074	O1	C4	C6	118.499
C2	O1	C4	106.616	C2	C3	C5	106.025
C2	C3	H9	126.194	C3	C2	H8	133.420
C3	C5	C4	106.388	C3	C5	H10	127.753
C4	C5	H10	125.859	C4	C6	O7	124.619
C4	C6	H11	113.447	C5	C3	H9	127.781
C5	C4	C6	131.427	O7	C6	H11	121.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-342.401792
Energy at 298.15K	-342.406536
HF Energy	-341.359099
Nuclear repulsion energy	270.425040

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/6-31G**

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'	3371	3150	0.08	147.08	0.13	0.23
2	A'	3355	3135	0.65	31.70	0.26	0.41
3	A'	3343	3123	0.57	77.76	0.75	0.85
4	A'	3048	2848	93.88	126.94	0.28	0.43
5	A'	1762	1646	149.97	108.27	0.33	0.50
6	A'	1634	1526	38.61	13.57	0.31	0.47
7	A'	1540	1439	62.58	159.68	0.31	0.48
8	A'	1480	1383	1.15	4.79	0.70	0.82
9	A'	1435	1341	11.39	21.14	0.39	0.56
10	A'	1306	1221	14.35	7.41	0.15	0.26
11	A'	1294	1209	23.75	3.50	0.59	0.74
12	A'	1212	1133	9.64	5.03	0.12	0.21
13	A'	1133	1059	10.85	9.71	0.48	0.65
14	A'	1066	996	32.04	2.03	0.21	0.34
15	A'	976	912	9.54	4.25	0.17	0.30
16	A'	899	840	5.24	5.42	0.75	0.86
17	A'	761	711	66.66	2.35	0.75	0.85
18	A'	500	467	0.76	5.42	0.36	0.53
19	A'	201	188	7.02	0.35	0.43	0.60
20	A"	1011	944	0.12	6.41	0.75	0.86
21	A"	838	783	0.04	0.99	0.75	0.86
22	A"	813	760	20.77	1.02	0.75	0.86
23	A"	750	700	46.68	0.69	0.75	0.86
24	A"	633	592	6.50	1.48	0.75	0.86
25	A"	572	535	1.33	0.06	0.75	0.86
26	A"	242	226	11.76	1.67	0.75	0.86
27	A"	152	142	3.09	1.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17662.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 16503.3 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/6-31G**

A	B	C
0.27208	0.06829	0.05459

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.256	-0.254
C2	1.098	-1.604
C3	-0.233	-1.933
C4	0.000	0.288
C5	-0.946	-0.711
C6	-0.089	1.741
O7	-1.158	2.344
H8	2.004	-2.182
H9	-0.637	-2.930
H10	-2.011	-0.556
H11	0.881	2.264

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3589	2.2440	1.3682	2.2494	2.4063	3.5470	2.0675	3.2776	3.2811	2.5455
C2	1.3589		1.3705	2.1870	2.2306	3.5490	4.5470	1.0747	2.1833	3.2803	3.8734
C3	2.2440	1.3705		2.2329	1.4153	3.6766	4.3760	2.2503	1.0756	2.2488	4.3417
C4	1.3682	2.1870	2.2329		1.3755	1.4558	2.3601	3.1803	3.2799	2.1807	2.1632
C5	2.2494	2.2306	1.4153	1.3755		2.5969	3.0620	3.2965	2.2406	1.0757	3.4904
C6	2.4063	3.5490	3.6766	1.4558	2.5969		1.2276	4.4461	4.7025	2.9948	1.1018
O7	3.5470	4.5470	4.3760	2.3601	3.0620	1.2276		5.5211	5.2995	3.0229	2.0407
H8	2.0675	1.0747	2.2503	3.1803	3.2965	4.4461	5.5211		2.7446	4.3313	4.5850
H9	3.2776	2.1833	1.0756	3.2799	2.2406	4.7025	5.2995	2.7446		2.7425	5.4104
H10	3.2811	3.2803	2.2488	2.1807	1.0757	2.9948	3.0229	4.3313	2.7425		4.0388
H11	2.5455	3.8734	4.3417	2.1632	3.4904	1.1018	2.0407	4.5850	5.4104	4.0388

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.598	O1	C2	H8	115.830
O1	C4	C5	110.130	O1	C4	C6	116.845
C2	O1	C4	106.630	C2	C3	C5	106.378
C2	C3	H9	125.968	C3	C2	H8	133.572
C3	C5	C4	106.263	C3	C5	H10	128.527
C4	C5	H10	125.210	C4	C6	O7	122.943
C4	C6	H11	114.807	C5	C3	H9	127.654
C5	C4	C6	133.025	O7	C6	H11	122.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/6-31G**

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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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)