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 B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.186351
Energy at 298.15K	-343.191089
HF Energy	-343.186351
Nuclear repulsion energy	269.280425

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 B97D3/aug-cc-pVDZ

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'	3232	3232	0.49	182.76	0.12	0.21
2	A'	3212	3212	0.67	59.45	0.32	0.48
3	A'	3201	3201	2.05	93.11	0.74	0.85
4	A'	2822	2822	121.49	170.55	0.32	0.49
5	A'	1694	1694	374.14	158.13	0.33	0.50
6	A'	1554	1554	10.29	2.25	0.63	0.77
7	A'	1470	1470	40.47	101.23	0.23	0.38
8	A'	1392	1392	32.26	32.23	0.47	0.63
9	A'	1351	1351	0.72	23.62	0.11	0.19
10	A'	1267	1267	36.43	8.33	0.61	0.76
11	A'	1204	1204	1.19	9.46	0.16	0.28
12	A'	1144	1144	4.30	3.30	0.10	0.17
13	A'	1077	1077	10.85	15.50	0.13	0.24
14	A'	1016	1016	40.90	2.83	0.44	0.61
15	A'	910	910	16.95	10.88	0.11	0.20
16	A'	883	883	10.15	5.59	0.74	0.85
17	A'	748	748	58.32	2.24	0.44	0.61
18	A'	492	492	0.82	10.66	0.23	0.37
19	A'	202	202	5.02	0.96	0.68	0.81
20	A"	965	965	0.13	1.15	0.75	0.86
21	A"	848	848	1.81	0.36	0.75	0.86
22	A"	796	796	4.42	0.99	0.75	0.86
23	A"	739	739	63.94	1.52	0.75	0.86
24	A"	633	633	0.11	0.67	0.75	0.86
25	A"	589	589	8.16	0.12	0.75	0.86
26	A"	292	292	12.15	0.53	0.75	0.86
27	A"	131	131	1.02	1.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16931.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16931.6 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 B97D3/aug-cc-pVDZ

A	B	C
0.26816	0.06867	0.05467

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.534	-0.903
C2	-0.514	-1.772
C3	-1.717	-1.098
C4	0.000	0.371
C5	-1.385	0.291
C6	0.882	1.530
O7	2.107	1.504
H8	-0.253	-2.828
H9	-2.709	-1.546
H10	-2.069	1.138
H11	0.312	2.496

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3618	2.2596	1.3812	2.2600	2.4578	2.8759	2.0799	3.3060	3.3078	3.4067
C2	1.3618		1.3794	2.2041	2.2394	3.5854	4.1963	1.0877	2.2064	3.2998	4.3481
C3	2.2596	1.3794		2.2596	1.4275	3.6959	4.6257	2.2669	1.0884	2.2634	4.1275
C4	1.3812	2.2041	2.2596		1.3875	1.4565	2.3927	3.2091	3.3187	2.2067	2.1484
C5	2.2600	2.2394	1.4275	1.3875		2.5836	3.6972	3.3181	2.2642	1.0890	2.7831
C6	2.4578	3.5854	3.6959	1.4565	2.5836		1.2258	4.5037	4.7283	2.9766	1.1218
O7	2.8759	4.1963	4.6257	2.3927	3.6972	1.2258		4.9338	5.7010	4.1922	2.0512
H8	2.0799	1.0877	2.2669	3.2091	3.3181	4.5037	4.9338		2.7704	4.3624	5.3547
H9	3.3060	2.2064	1.0884	3.3187	2.2642	4.7283	5.7010	2.7704		2.7596	5.0467
H10	3.3078	3.2998	2.2634	2.2067	1.0890	2.9766	4.1922	4.3624	2.7596		2.7412
H11	3.4067	4.3481	4.1275	2.1484	2.7831	1.1218	2.0512	5.3547	5.0467	2.7412

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.038	O1	C2	H8	115.782
O1	C4	C5	109.428	O1	C4	C6	120.005
C2	O1	C4	106.937	C2	C3	C5	105.833
C2	C3	H9	126.375	C3	C2	H8	133.179
C3	C5	C4	106.764	C3	C5	H10	127.647
C4	C5	H10	125.589	C4	C6	O7	126.051
C4	C6	H11	112.222	C5	C3	H9	127.792
C5	C4	C6	130.567	O7	C6	H11	121.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.553
2	C	0.194
3	C	0.930
4	C	0.400
5	C	0.842
6	C	0.662
7	O	-0.560
8	H	-0.520
9	H	-0.501
10	H	-0.604
11	H	-0.289

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

	x	y	z	Total
	-4.209	-1.482	0.000	4.462
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.568	-3.341	0.000
y	-3.341	-34.748	0.000
z	0.000	0.000	-41.355

Traceless
	x	y	z
x	-6.517	-3.341	0.000
y	-3.341	8.214	0.000
z	0.000	0.000	-1.697

Polar
3z²-r²	-3.394
x²-y²	-9.820
xy	-3.341
xz	0.000
yz	0.000

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

	x	y	z
x	12.681	2.447	0.000
y	2.447	13.010	0.000
z	0.000	0.000	6.155

<r²> (average value of r²) Å²

<r²>	194.166
(<r²>)^1/2	13.934

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.187175
Energy at 298.15K	-343.191877
HF Energy	-343.187175
Nuclear repulsion energy	268.557196

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 B97D3/aug-cc-pVDZ

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'	3232	3232	0.72	197.62	0.11	0.21
2	A'	3222	3222	0.04	30.82	0.47	0.64
3	A'	3204	3204	1.67	97.65	0.70	0.82
4	A'	2849	2849	111.13	179.81	0.33	0.49
5	A'	1683	1683	293.41	122.02	0.36	0.53
6	A'	1563	1563	77.85	15.87	0.36	0.52
7	A'	1462	1462	97.20	171.10	0.24	0.39
8	A'	1399	1399	0.99	5.19	0.35	0.51
9	A'	1360	1360	13.55	33.83	0.40	0.57
10	A'	1237	1237	19.86	5.01	0.39	0.56
11	A'	1169	1169	4.93	0.88	0.60	0.75
12	A'	1142	1142	7.16	8.59	0.09	0.17
13	A'	1083	1083	26.44	18.08	0.12	0.22
14	A'	1009	1009	36.51	1.20	0.44	0.61
15	A'	924	924	6.63	12.45	0.14	0.25
16	A'	883	883	6.59	4.75	0.70	0.83
17	A'	740	740	66.75	3.91	0.45	0.62
18	A'	485	485	0.98	8.31	0.26	0.41
19	A'	204	204	6.49	0.30	0.26	0.41
20	A"	973	973	0.15	1.87	0.75	0.86
21	A"	855	855	1.43	0.43	0.75	0.86
22	A"	798	798	7.30	0.41	0.75	0.86
23	A"	735	735	59.06	2.00	0.75	0.86
24	A"	620	620	0.25	0.23	0.75	0.86
25	A"	591	591	10.60	0.17	0.75	0.86
26	A"	244	244	12.93	1.92	0.75	0.86
27	A"	154	154	1.90	1.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16910.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16910.2 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 B97D3/aug-cc-pVDZ

A	B	C
0.26916	0.06721	0.05378

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.256	-0.298
C2	1.058	-1.644
C3	-0.290	-1.942
C4	0.000	0.296
C5	-0.973	-0.690
C6	-0.045	1.752
O7	-1.087	2.400
H8	1.957	-2.257
H9	-0.728	-2.938
H10	-2.046	-0.508
H11	0.960	2.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3611	2.2566	1.3894	2.2639	2.4273	3.5738	2.0810	3.3028	3.3091	2.5614
C2	1.3611		1.3804	2.2100	2.2449	3.5706	4.5787	1.0875	2.2055	3.3058	3.8921
C3	2.2566	1.3804		2.2561	1.4264	3.7014	4.4147	2.2685	1.0886	2.2670	4.3705
C4	1.3894	2.2100	2.2561		1.3852	1.4565	2.3689	3.2167	3.3148	2.1985	2.1741
C5	2.2639	2.2449	1.4264	1.3852		2.6122	3.0923	3.3231	2.2617	1.0879	3.5156
C6	2.4273	3.5706	3.7014	1.4565	2.6122		1.2282	4.4806	4.7393	3.0190	1.1196
O7	3.5738	4.5787	4.4147	2.3689	3.0923	1.2282		5.5642	5.3506	3.0628	2.0529
H8	2.0810	1.0875	2.2685	3.2167	3.3231	4.4806	5.5642		2.7696	4.3682	4.6128
H9	3.3028	2.2055	1.0886	3.3148	2.2617	4.7393	5.3506	2.7696		2.7643	5.4524
H10	3.3091	3.3058	2.2670	2.1985	1.0879	3.0190	3.0628	4.3682	2.7643		4.0774
H11	2.5614	3.8921	4.3705	2.1741	3.5156	1.1196	2.0529	4.6128	5.4524	4.0774

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.796	O1	C2	H8	115.942
O1	C4	C5	109.358	O1	C4	C6	117.037
C2	O1	C4	106.927	C2	C3	C5	106.209
C2	C3	H9	126.171	C3	C2	H8	133.262
C3	C5	C4	106.710	C3	C5	H10	128.242
C4	C5	H10	125.048	C4	C6	O7	123.637
C4	C6	H11	114.482	C5	C3	H9	127.620
C5	C4	C6	133.605	O7	C6	H11	121.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.518
2	C	0.162
3	C	0.999
4	C	0.327
5	C	0.815
6	C	0.731
7	O	-0.554
8	H	-0.521
9	H	-0.496
10	H	-0.571
11	H	-0.374

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

	x	y	z	Total
	1.469	-3.565	0.000	3.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.077	4.180	0.000
y	4.180	-41.049	0.000
z	0.000	0.000	-41.313

Traceless
	x	y	z
x	2.104	4.180	0.000
y	4.180	-0.853	0.000
z	0.000	0.000	-1.250

Polar
3z²-r²	-2.501
x²-y²	1.971
xy	4.180
xz	0.000
yz	0.000

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

	x	y	z
x	10.478	-1.349	0.000
y	-1.349	15.130	0.000
z	0.000	0.000	6.107

<r²> (average value of r²) Å²

<r²>	196.225
(<r²>)^1/2	14.008

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/aug-cc-pVDZ

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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)