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/cc-pVDZ

	hartrees
Energy at 0K	-343.040763
Energy at 298.15K	-343.045612
HF Energy	-342.702267
Nuclear repulsion energy	270.586088

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/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'	3309	3169	0.00	158.50	0.13	0.24
2	A'	3288	3149	0.13	58.31	0.37	0.54
3	A'	3275	3137	1.20	84.03	0.69	0.82
4	A'	2926	2802	121.60	150.77	0.31	0.47
5	A'	1771	1696	279.39	125.73	0.33	0.50
6	A'	1609	1541	7.52	5.80	0.45	0.62
7	A'	1519	1455	43.87	98.19	0.32	0.48
8	A'	1435	1374	33.43	38.80	0.41	0.58
9	A'	1395	1336	0.46	17.18	0.12	0.22
10	A'	1312	1257	43.07	7.63	0.36	0.53
11	A'	1241	1189	1.49	8.36	0.47	0.64
12	A'	1193	1143	8.77	3.73	0.13	0.22
13	A'	1106	1059	9.04	10.68	0.37	0.54
14	A'	1033	990	40.55	4.43	0.32	0.48
15	A'	946	906	17.38	5.87	0.11	0.20
16	A'	896	858	8.25	6.78	0.74	0.85
17	A'	766	734	62.70	1.54	0.73	0.84
18	A'	499	478	0.96	7.80	0.32	0.48
19	A'	197	189	4.87	0.97	0.67	0.80
20	A"	1014	971	0.13	5.02	0.75	0.86
21	A"	889	851	0.79	1.18	0.75	0.86
22	A"	838	802	4.67	0.21	0.75	0.86
23	A"	776	743	53.29	0.54	0.75	0.86
24	A"	655	628	0.88	2.87	0.75	0.86
25	A"	607	582	6.60	0.19	0.75	0.86
26	A"	294	282	10.80	0.65	0.75	0.86
27	A"	137	131	1.06	1.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17462.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16724.2 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 B2PLYP/cc-pVDZ

A	B	C
0.26996	0.06954	0.05530

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.512	-0.899
C2	-0.543	-1.747
C3	-1.733	-1.060
C4	0.000	0.370
C5	-1.379	0.322
C6	0.915	1.508
O7	2.130	1.434
H8	-0.299	-2.805
H9	-2.729	-1.494
H10	-2.047	1.180
H11	0.377	2.488

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3543	2.2512	1.3682	2.2512	2.4404	2.8387	2.0714	3.2955	3.2973	3.3902
C2	1.3543		1.3735	2.1854	2.2316	3.5668	4.1551	1.0857	2.2000	3.2906	4.3344
C3	2.2512	1.3735		2.2468	1.4273	3.6888	4.5982	2.2583	1.0863	2.2623	4.1287
C4	1.3682	2.1854	2.2468		1.3795	1.4603	2.3811	3.1886	3.3046	2.2014	2.1521
C5	2.2512	2.2316	1.4273	1.3795		2.5818	3.6806	3.3083	2.2632	1.0873	2.7884
C6	2.4404	3.5668	3.6888	1.4603	2.5818		1.2176	4.4804	4.7211	2.9797	1.1183
O7	2.8387	4.1551	4.5982	2.3811	3.6806	1.2176		4.8853	5.6729	4.1846	2.0459
H8	2.0714	1.0857	2.2583	3.1886	3.3083	4.4804	4.8853		2.7610	4.3514	5.3363
H9	3.2955	2.2000	1.0863	3.3046	2.2632	4.7211	5.6729	2.7610		2.7597	5.0505
H10	3.2973	3.2906	2.2623	2.2014	1.0873	2.9797	4.1846	4.3514	2.7597		2.7545
H11	3.3902	4.3344	4.1287	2.1521	2.7884	1.1183	2.0459	5.3363	5.0505	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	111.230	O1	C2	H8	115.754
O1	C4	C5	110.027	O1	C4	C6	119.221
C2	O1	C4	106.778	C2	C3	C5	105.627
C2	C3	H9	126.474	C3	C2	H8	133.015
C3	C5	C4	106.338	C3	C5	H10	127.712
C4	C5	H10	125.950	C4	C6	O7	125.288
C4	C6	H11	112.473	C5	C3	H9	127.899
C5	C4	C6	130.752	O7	C6	H11	122.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.164
2	C	0.130
3	C	-0.020
4	C	0.082
5	C	-0.025
6	C	0.170
7	O	-0.197
8	H	0.023
9	H	0.009
10	H	0.006
11	H	-0.013

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

	x	y	z	Total
	-3.606	-1.076	0.000	3.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.483	-2.652	0.006
y	-2.652	-34.202	0.001
z	0.006	0.001	-41.046

Traceless
	x	y	z
x	-5.859	-2.652	0.006
y	-2.652	8.062	0.001
z	0.006	0.001	-2.203

Polar
3z²-r²	-4.407
x²-y²	-9.280
xy	-2.652
xz	0.006
yz	0.001

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

	x	y	z
x	10.626	1.832	-0.000
y	1.832	10.632	-0.000
z	-0.000	-0.000	3.599

<r²> (average value of r²) Å²

<r²>	191.943
(<r²>)^1/2	13.854

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-343.042600
Energy at 298.15K	-343.047445
HF Energy	-342.704207
Nuclear repulsion energy	269.820906

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/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'	3309	3169	0.04	168.62	0.13	0.24
2	A'	3296	3157	0.83	31.37	0.33	0.49
3	A'	3280	3141	0.75	92.60	0.71	0.83
4	A'	2950	2826	114.33	164.97	0.31	0.47
5	A'	1764	1689	225.44	93.73	0.36	0.52
6	A'	1619	1551	60.04	29.59	0.34	0.51
7	A'	1511	1448	94.05	169.19	0.30	0.46
8	A'	1446	1385	1.99	6.61	0.73	0.85
9	A'	1399	1340	11.84	26.77	0.38	0.55
10	A'	1269	1216	27.15	4.22	0.27	0.43
11	A'	1240	1187	2.97	3.16	0.58	0.74
12	A'	1182	1132	9.85	5.51	0.12	0.22
13	A'	1111	1064	21.46	13.54	0.37	0.54
14	A'	1025	982	40.71	2.43	0.23	0.37
15	A'	961	920	6.78	5.60	0.15	0.26
16	A'	895	857	5.28	6.06	0.75	0.86
17	A'	758	726	68.54	2.67	0.68	0.81
18	A'	496	475	0.81	6.49	0.37	0.54
19	A'	202	193	6.49	0.26	0.38	0.55
20	A"	1024	980	0.25	6.36	0.75	0.86
21	A"	899	861	1.25	1.45	0.75	0.86
22	A"	845	810	6.96	0.37	0.75	0.86
23	A"	773	740	48.75	0.53	0.75	0.86
24	A"	647	619	0.53	1.14	0.75	0.86
25	A"	610	584	9.21	0.47	0.75	0.86
26	A"	258	247	11.53	1.89	0.75	0.86
27	A"	160	154	1.94	1.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17465.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16726.3 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 B2PLYP/cc-pVDZ

A	B	C
0.27099	0.06797	0.05434

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.265	-0.243
C2	1.120	-1.591
C3	-0.208	-1.943
C4	0.000	0.290
C5	-0.939	-0.718
C6	-0.120	1.746
O7	-1.190	2.331
H8	2.041	-2.166
H9	-0.605	-2.955
H10	-2.015	-0.572
H11	0.858	2.285

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3555	2.2496	1.3726	2.2540	2.4232	3.5565	2.0734	3.2938	3.2961	2.5599
C2	1.3555		1.3743	2.1893	2.2359	3.5593	4.5512	1.0856	2.1989	3.2963	3.8840
C3	2.2496	1.3743		2.2433	1.4262	3.6899	4.3852	2.2602	1.0865	2.2680	4.3601
C4	1.3726	2.1893	2.2433		1.3776	1.4602	2.3619	3.1933	3.3010	2.1917	2.1709
C5	2.2540	2.2359	1.4262	1.3776		2.5963	3.0592	3.3125	2.2615	1.0862	3.4991
C6	2.4232	3.5593	3.6899	1.4602	2.5963		1.2196	4.4685	4.7255	2.9940	1.1166
O7	3.5565	4.5512	4.3852	2.3619	3.0592	1.2196		5.5367	5.3178	3.0178	2.0486
H8	2.0734	1.0856	2.2602	3.1933	3.3125	4.4685	5.5367		2.7607	4.3576	4.6046
H9	3.2938	2.1989	1.0865	3.3010	2.2615	4.7255	5.3178	2.7607		2.7688	5.4397
H10	3.2961	3.2963	2.2680	2.1917	1.0862	2.9940	3.0178	4.3576	2.7688		4.0515
H11	2.5599	3.8840	4.3601	2.1709	3.4991	1.1166	2.0486	4.6046	5.4397	4.0515

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.990	O1	C2	H8	115.852
O1	C4	C5	110.079	O1	C4	C6	117.568
C2	O1	C4	106.736	C2	C3	C5	105.938
C2	C3	H9	126.255	C3	C2	H8	133.159
C3	C5	C4	106.258	C3	C5	H10	128.522
C4	C5	H10	125.219	C4	C6	O7	123.369
C4	C6	H11	114.148	C5	C3	H9	127.808
C5	C4	C6	132.353	O7	C6	H11	122.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.183
2	C	0.124
3	C	-0.017
4	C	0.053
5	C	-0.004
6	C	0.188
7	O	-0.201
8	H	0.021
9	H	0.010
10	H	0.011
11	H	-0.002

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

	x	y	z	Total
	1.472	-2.904	0.000	3.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.779	3.493	0.000
y	3.493	-39.646	0.005
z	0.000	0.005	-41.019

Traceless
	x	y	z
x	1.554	3.493	0.000
y	3.493	0.253	0.005
z	0.000	0.005	-1.807

Polar
3z²-r²	-3.613
x²-y²	0.867
xy	3.493
xz	0.000
yz	0.005

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

	x	y	z
x	8.977	-1.107	0.000
y	-1.107	12.270	-0.000
z	0.000	-0.000	3.591

<r²> (average value of r²) Å²

<r²>	194.097
(<r²>)^1/2	13.932

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)