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 BLYP/Def2TZVPP

	hartrees
Energy at 0K	-343.398731
Energy at 298.15K	-343.403450
HF Energy	-343.398731
Nuclear repulsion energy	269.584976

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 BLYP/Def2TZVPP

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'	3201	3201	0.08	170.73	0.13	0.23
2	A'	3181	3181	0.33	69.16	0.30	0.46
3	A'	3171	3171	1.33	85.17	0.72	0.84
4	A'	2792	2792	115.42	159.17	0.31	0.47
5	A'	1671	1671	322.36	126.18	0.34	0.50
6	A'	1535	1535	7.56	2.64	0.66	0.80
7	A'	1450	1450	37.57	75.49	0.29	0.45
8	A'	1381	1381	36.90	42.13	0.39	0.56
9	A'	1355	1355	1.60	25.23	0.12	0.21
10	A'	1233	1233	45.24	8.20	0.56	0.72
11	A'	1209	1209	2.41	6.98	0.20	0.34
12	A'	1135	1135	4.68	5.49	0.10	0.19
13	A'	1066	1066	7.69	11.63	0.19	0.32
14	A'	1018	1018	39.68	2.63	0.41	0.58
15	A'	903	903	18.79	9.61	0.11	0.19
16	A'	875	875	8.37	6.46	0.75	0.86
17	A'	741	741	59.85	2.55	0.50	0.66
18	A'	486	486	0.71	10.42	0.27	0.43
19	A'	201	201	4.86	1.04	0.67	0.80
20	A"	970	970	0.31	2.08	0.75	0.86
21	A"	872	872	0.86	0.90	0.75	0.86
22	A"	814	814	7.00	0.13	0.75	0.86
23	A"	750	750	60.19	0.35	0.75	0.86
24	A"	637	637	0.09	1.12	0.75	0.86
25	A"	592	592	7.39	0.20	0.75	0.86
26	A"	290	290	11.25	0.49	0.75	0.86
27	A"	133	133	1.10	1.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16830.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16830.0 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 BLYP/Def2TZVPP

A	B	C
0.26891	0.06881	0.05479

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.526	-0.907
C2	-0.533	-1.766
C3	-1.724	-1.081
C4	0.000	0.374
C5	-1.381	0.302
C6	0.896	1.523
O7	2.119	1.480
H8	-0.284	-2.819
H9	-2.715	-1.516
H10	-2.058	1.148
H11	0.345	2.494

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3643	2.2573	1.3844	2.2581	2.4572	2.8691	2.0767	3.2985	3.3014	3.4054
C2	1.3643		1.3737	2.2052	2.2350	3.5858	4.1917	1.0819	2.1962	3.2884	4.3494
C3	2.2573	1.3737		2.2560	1.4251	3.6940	4.6185	2.2569	1.0825	2.2535	4.1306
C4	1.3844	2.2052	2.2560		1.3829	1.4570	2.3905	3.2051	3.3083	2.1987	2.1480
C5	2.2581	2.2350	1.4251	1.3829		2.5837	3.6932	3.3080	2.2553	1.0832	2.7898
C6	2.4572	3.5858	3.6940	1.4570	2.5837		1.2240	4.4988	4.7199	2.9780	1.1169
O7	2.8691	4.1917	4.6185	2.3905	3.6932	1.2240		4.9246	5.6877	4.1907	2.0440
H8	2.0767	1.0819	2.2569	3.2051	3.3080	4.4988	4.9246		2.7582	4.3450	5.3497
H9	3.2985	2.1962	1.0825	3.3083	2.2553	4.7199	5.6877	2.7582		2.7437	5.0444
H10	3.3014	3.2884	2.2535	2.1987	1.0832	2.9780	4.1907	4.3450	2.7437		2.7545
H11	3.4054	4.3494	4.1306	2.1480	2.7898	1.1169	2.0440	5.3497	5.0444	2.7545

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.059	O1	C2	H8	115.711
O1	C4	C5	109.373	O1	C4	C6	119.695
C2	O1	C4	106.691	C2	C3	C5	105.972
C2	C3	H9	126.392	C3	C2	H8	133.229
C3	C5	C4	106.905	C3	C5	H10	127.383
C4	C5	H10	125.712	C4	C6	O7	125.945
C4	C6	H11	112.464	C5	C3	H9	127.637
C5	C4	C6	130.932	O7	C6	H11	121.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.190
2	C	0.016
3	C	-0.150
4	C	0.205
5	C	-0.167
6	C	0.015
7	O	-0.245
8	H	0.163
9	H	0.144
10	H	0.149
11	H	0.060

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-4.104	-1.408	0.000	4.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.704	-3.118	0.000
y	-3.118	-35.045	0.000
z	0.000	0.000	-41.476

Traceless
	x	y	z
x	-6.444	-3.118	0.000
y	-3.118	8.046	0.000
z	0.000	0.000	-1.602

Polar
3z²-r²	-3.203
x²-y²	-9.660
xy	-3.118
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.124	2.327	0.000
y	2.327	12.322	0.000
z	0.000	0.000	5.461

<r²> (average value of r²) Å²

<r²>	193.893
(<r²>)^1/2	13.925

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-343.399814
Energy at 298.15K	-343.404510
HF Energy	-343.399814
Nuclear repulsion energy	268.766151

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 BLYP/Def2TZVPP

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'	3201	3201	0.17	183.91	0.13	0.22
2	A'	3190	3190	0.29	37.17	0.34	0.51
3	A'	3174	3174	1.12	94.94	0.68	0.81
4	A'	2818	2818	104.50	166.95	0.32	0.48
5	A'	1665	1665	252.26	95.13	0.37	0.54
6	A'	1540	1540	61.92	12.63	0.37	0.54
7	A'	1438	1438	110.13	152.61	0.27	0.43
8	A'	1397	1397	1.22	3.66	0.29	0.45
9	A'	1358	1358	15.06	36.73	0.39	0.56
10	A'	1234	1234	24.00	4.32	0.44	0.61
11	A'	1151	1151	5.82	0.58	0.70	0.83
12	A'	1133	1133	7.63	10.95	0.09	0.16
13	A'	1070	1070	22.82	13.31	0.22	0.36
14	A'	1011	1011	35.21	1.13	0.38	0.55
15	A'	919	919	6.86	10.55	0.13	0.23
16	A'	875	875	6.43	5.81	0.71	0.83
17	A'	736	736	68.52	3.77	0.52	0.69
18	A'	480	480	0.72	8.68	0.31	0.47
19	A'	204	204	6.27	0.32	0.39	0.56
20	A"	978	978	0.21	3.03	0.75	0.86
21	A"	881	881	1.20	0.74	0.75	0.86
22	A"	820	820	8.67	0.01	0.75	0.86
23	A"	746	746	55.77	0.54	0.75	0.86
24	A"	625	625	0.07	0.34	0.75	0.86
25	A"	593	593	10.09	0.28	0.75	0.86
26	A"	249	249	11.86	1.75	0.75	0.86
27	A"	154	154	2.05	1.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16819.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16819.6 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 BLYP/Def2TZVPP

A	B	C
0.27052	0.06712	0.05378

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.252	-0.316
C2	1.032	-1.662
C3	-0.315	-1.936
C4	0.000	0.294
C5	-0.981	-0.677
C6	-0.021	1.751
O7	-1.048	2.422
H8	1.916	-2.285
H9	-0.767	-2.920
H10	-2.046	-0.487
H11	0.988	2.224

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3637	2.2542	1.3926	2.2616	2.4278	3.5755	2.0779	3.2952	3.3024	2.5537
C2	1.3637		1.3747	2.2114	2.2403	3.5717	4.5825	1.0818	2.1954	3.2943	3.8861
C3	2.2542	1.3747		2.2528	1.4240	3.6991	4.4190	2.2585	1.0826	2.2573	4.3598
C4	1.3926	2.2114	2.2528		1.3806	1.4570	2.3715	3.2130	3.3047	2.1905	2.1680
C5	2.2616	2.2403	1.4240	1.3806		2.6111	3.0996	3.3130	2.2529	1.0823	3.5063
C6	2.4278	3.5717	3.6991	1.4570	2.6111		1.2264	4.4769	4.7304	3.0184	1.1148
O7	3.5755	4.5825	4.4190	2.3715	3.0996	1.2264		5.5621	5.3490	3.0752	2.0459
H8	2.0779	1.0818	2.2585	3.2130	3.3130	4.4769	5.5621		2.7576	4.3509	4.6034
H9	3.2952	2.1954	1.0826	3.3047	2.2529	4.7304	5.3490	2.7576		2.7484	5.4354
H10	3.3024	3.2943	2.2573	2.1905	1.0823	3.0184	3.0752	4.3509	2.7484		4.0692
H11	2.5537	3.8861	4.3598	2.1680	3.5063	1.1148	2.0459	4.6034	5.4354	4.0692

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.809	O1	C2	H8	115.876
O1	C4	C5	109.277	O1	C4	C6	116.837
C2	O1	C4	106.703	C2	C3	C5	106.337
C2	C3	H9	126.196	C3	C2	H8	133.315
C3	C5	C4	106.874	C3	C5	H10	127.969
C4	C5	H10	125.157	C4	C6	O7	123.981
C4	C6	H11	114.260	C5	C3	H9	127.467
C5	C4	C6	133.886	O7	C6	H11	121.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.213
2	C	0.007
3	C	-0.127
4	C	0.196
5	C	-0.178
6	C	0.040
7	O	-0.260
8	H	0.163
9	H	0.144
10	H	0.157
11	H	0.071

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.366	-3.537	0.000	3.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.231	3.964	0.000
y	3.964	-41.385	0.000
z	0.000	0.000	-41.436

Traceless
	x	y	z
x	2.180	3.964	0.000
y	3.964	-1.051	0.000
z	0.000	0.000	-1.128

Polar
3z²-r²	-2.256
x²-y²	2.154
xy	3.964
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.978	-1.175	0.000
y	-1.175	14.462	0.000
z	0.000	0.000	5.429

<r²> (average value of r²) Å²

<r²>	196.294
(<r²>)^1/2	14.010

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)