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 B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-341.008177
Energy at 298.15K	-341.013026
HF Energy	-340.767003
Nuclear repulsion energy	267.864183

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 B2PLYP=FULL/3-21G*

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'	3344	3344	0.08	116.53	0.15	0.25
2	A'	3313	3313	0.45	61.75	0.35	0.52
3	A'	3298	3298	0.67	62.18	0.67	0.80
4	A'	2948	2948	111.04	115.10	0.30	0.46
5	A'	1674	1674	156.49	107.79	0.33	0.50
6	A'	1578	1578	1.78	1.37	0.50	0.67
7	A'	1488	1488	21.55	53.46	0.44	0.61
8	A'	1442	1442	40.63	87.50	0.25	0.40
9	A'	1406	1406	9.43	9.18	0.75	0.86
10	A'	1268	1268	3.00	7.96	0.61	0.76
11	A'	1260	1260	37.01	3.07	0.63	0.77
12	A'	1175	1175	4.43	9.95	0.18	0.30
13	A'	1062	1062	15.33	8.70	0.75	0.86
14	A'	1057	1057	15.69	2.48	0.20	0.33
15	A'	924	924	1.14	5.79	0.51	0.68
16	A'	907	907	26.15	9.00	0.24	0.39
17	A'	751	751	62.92	2.05	0.59	0.74
18	A'	494	494	0.91	7.99	0.33	0.49
19	A'	191	191	3.16	1.27	0.66	0.79
20	A"	1065	1065	0.15	7.69	0.75	0.86
21	A"	912	912	0.06	1.56	0.75	0.86
22	A"	864	864	10.75	0.22	0.75	0.86
23	A"	786	786	74.56	0.85	0.75	0.86
24	A"	664	664	0.30	3.24	0.75	0.86
25	A"	619	619	8.49	0.70	0.75	0.86
26	A"	298	298	13.31	0.82	0.75	0.86
27	A"	145	145	0.42	1.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17466.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17466.8 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 B2PLYP=FULL/3-21G*

A	B	C
0.26632	0.06781	0.05405

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.550	-0.919
C2	-0.536	-1.800
C3	-1.715	-1.102
C4	0.000	0.376
C5	-1.372	0.292
C6	0.870	1.540
O7	2.111	1.536
H8	-0.289	-2.845
H9	-2.704	-1.523
H10	-2.055	1.124
H11	0.278	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3980	2.2718	1.4067	2.2715	2.4796	2.9097	2.1007	3.3095	3.3106	3.4021
C2	1.3980		1.3700	2.2409	2.2531	3.6237	4.2587	1.0735	2.1862	3.2953	4.3493
C3	2.2718	1.3700		2.2638	1.4357	3.6960	4.6474	2.2515	1.0752	2.2520	4.0926
C4	1.4067	2.2409	2.2638		1.3746	1.4532	2.4090	3.2337	3.3042	2.1873	2.1149
C5	2.2715	2.2531	1.4357	1.3746		2.5658	3.6987	3.3186	2.2513	1.0765	2.7345
C6	2.4796	3.6237	3.6960	1.4532	2.5658		1.2412	4.5353	4.7068	2.9548	1.1043
O7	2.9097	4.2587	4.6474	2.4090	3.6987	1.2412		4.9956	5.7048	4.1869	2.0579
H8	2.1007	1.0735	2.2515	3.2337	3.3186	4.5353	4.9956		2.7533	4.3440	5.3474
H9	3.3095	2.1862	1.0752	3.3042	2.2513	4.7068	5.7048	2.7533		2.7250	4.9856
H10	3.3106	3.2953	2.2520	2.1873	1.0765	2.9548	4.1869	4.3440	2.7250		2.6953
H11	3.4021	4.3493	4.0926	2.1149	2.7345	1.1043	2.0579	5.3474	4.9856	2.6953

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.308	O1	C2	H8	115.788
O1	C4	C5	109.507	O1	C4	C6	120.226
C2	O1	C4	106.067	C2	C3	C5	106.816
C2	C3	H9	126.352	C3	C2	H8	133.903
C3	C5	C4	107.303	C3	C5	H10	126.787
C4	C5	H10	125.910	C4	C6	O7	126.606
C4	C6	H11	110.837	C5	C3	H9	126.833
C5	C4	C6	130.267	O7	C6	H11	122.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-341.011653
Energy at 298.15K	-341.016503
HF Energy	-340.771127
Nuclear repulsion energy	267.512262

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 B2PLYP=FULL/3-21G*

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'	3344	3344	0.07	120.73	0.15	0.26
2	A'	3319	3319	1.29	39.39	0.24	0.39
3	A'	3305	3305	0.48	73.64	0.73	0.84
4	A'	2996	2996	102.07	124.19	0.31	0.47
5	A'	1670	1670	97.09	58.48	0.37	0.54
6	A'	1594	1594	55.96	42.44	0.32	0.49
7	A'	1478	1478	85.00	161.31	0.31	0.48
8	A'	1452	1452	0.65	5.46	0.70	0.82
9	A'	1398	1398	11.59	19.19	0.50	0.67
10	A'	1276	1276	29.43	5.30	0.74	0.85
11	A'	1219	1219	10.34	0.69	0.75	0.86
12	A'	1174	1174	5.26	12.95	0.16	0.28
13	A'	1059	1059	12.01	9.36	0.74	0.85
14	A'	1046	1046	20.23	1.21	0.19	0.32
15	A'	937	937	7.18	5.92	0.12	0.21
16	A'	918	918	5.47	7.39	0.67	0.80
17	A'	762	762	73.26	2.35	0.73	0.84
18	A'	488	488	0.73	7.27	0.35	0.52
19	A'	184	184	6.50	0.32	0.45	0.62
20	A"	1075	1075	0.14	8.52	0.75	0.86
21	A"	918	918	0.48	1.91	0.75	0.86
22	A"	876	876	12.42	0.53	0.75	0.86
23	A"	783	783	69.67	0.95	0.75	0.86
24	A"	658	658	0.09	0.62	0.75	0.86
25	A"	619	619	12.62	1.39	0.75	0.86
26	A"	279	279	16.69	2.10	0.75	0.86
27	A"	166	166	1.28	1.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17495.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17495.1 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 B2PLYP=FULL/3-21G*

A	B	C
0.26843	0.06666	0.05340

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.301	-0.233
C2	1.141	-1.624
C3	-0.191	-1.947
C4	0.000	0.305
C5	-0.922	-0.711
C6	-0.149	1.748
O7	-1.245	2.335
H8	2.048	-2.198
H9	-0.603	-2.940
H10	-1.989	-0.580
H11	0.818	2.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4000	2.2721	1.4076	2.2735	2.4546	3.6160	2.1028	3.3095	3.3086	2.5538
C2	1.4000		1.3706	2.2407	2.2560	3.6100	4.6222	1.0735	2.1850	3.3002	3.9120
C3	2.2721	1.3706		2.2593	1.4359	3.6950	4.4093	2.2528	1.0753	2.2592	4.3404
C4	1.4076	2.2407	2.2593		1.3714	1.4511	2.3816	3.2341	3.3000	2.1770	2.1333
C5	2.2735	2.2560	1.4359	1.3714		2.5776	3.0626	3.3215	2.2518	1.0757	3.4555
C6	2.4546	3.6100	3.6950	1.4511	2.5776		1.2438	4.5165	4.7099	2.9676	1.1006
O7	3.6160	4.6222	4.4093	2.3816	3.0626	1.2438		5.6031	5.3135	3.0077	2.0640
H8	2.1028	1.0735	2.2528	3.2341	3.3215	4.5165	5.6031		2.7526	4.3498	4.6394
H9	3.3095	2.1850	1.0753	3.3000	2.2518	4.7099	5.3135	2.7526		2.7374	5.4049
H10	3.3086	3.3002	2.2592	2.1770	1.0757	2.9676	3.0077	4.3498	2.7374		4.0035
H11	2.5538	3.9120	4.3404	2.1333	3.4555	1.1006	2.0640	4.6394	5.4049	4.0035

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.178	O1	C2	H8	115.820
O1	C4	C5	109.788	O1	C4	C6	118.319
C2	O1	C4	105.895	C2	C3	C5	106.974
C2	C3	H9	126.165	C3	C2	H8	134.002
C3	C5	C4	107.164	C3	C5	H10	127.612
C4	C5	H10	125.224	C4	C6	O7	124.011
C4	C6	H11	112.726	C5	C3	H9	126.860
C5	C4	C6	131.893	O7	C6	H11	123.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)