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/Def2TZVPP

	hartrees
Energy at 0K	-343.224109
Energy at 298.15K	-343.228978
HF Energy	-342.815129
Nuclear repulsion energy	271.928780

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/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'	3302	3302	0.01	155.19	0.12	0.21
2	A'	3282	3282	0.27	58.31	0.36	0.53
3	A'	3271	3271	0.91	74.40	0.66	0.79
4	A'	2938	2938	95.32	140.33	0.29	0.45
5	A'	1743	1743	319.94	159.03	0.32	0.48
6	A'	1599	1599	8.64	5.40	0.50	0.67
7	A'	1510	1510	41.78	99.91	0.27	0.43
8	A'	1434	1434	39.82	51.57	0.38	0.55
9	A'	1402	1402	0.27	28.27	0.12	0.22
10	A'	1303	1303	45.66	6.10	0.51	0.67
11	A'	1253	1253	2.46	10.67	0.31	0.47
12	A'	1193	1193	9.52	5.92	0.11	0.20
13	A'	1111	1111	6.86	12.15	0.29	0.45
14	A'	1046	1046	41.68	5.48	0.38	0.55
15	A'	948	948	17.80	7.06	0.07	0.13
16	A'	901	901	10.62	7.13	0.72	0.84
17	A'	768	768	66.18	1.83	0.73	0.84
18	A'	500	500	0.97	8.25	0.26	0.41
19	A'	204	204	5.79	1.03	0.65	0.79
20	A"	1012	1012	0.17	1.83	0.75	0.86
21	A"	904	904	0.87	1.05	0.75	0.86
22	A"	853	853	6.24	0.30	0.75	0.86
23	A"	784	784	66.31	0.42	0.75	0.86
24	A"	659	659	0.47	1.09	0.75	0.86
25	A"	611	611	7.47	0.21	0.75	0.86
26	A"	295	295	13.15	0.41	0.75	0.86
27	A"	134	134	1.48	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17480.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17480.1 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/Def2TZVPP

A	B	C
0.27345	0.07005	0.05577

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.514	-0.896
C2	-0.536	-1.746
C3	-1.718	-1.065
C4	0.000	0.367
C5	-1.370	0.311
C6	0.900	1.507
O7	2.111	1.447
H8	-0.293	-2.792
H9	-2.702	-1.496
H10	-2.034	1.158
H11	0.367	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3505	2.2380	1.3640	2.2377	2.4340	2.8359	2.0606	3.2716	3.2728	3.3746
C2	1.3505		1.3636	2.1795	2.2195	3.5552	4.1473	1.0744	2.1804	3.2669	4.3162
C3	2.2380	1.3636		2.2361	1.4196	3.6693	4.5792	2.2389	1.0748	2.2450	4.1081
C4	1.3640	2.1795	2.2361		1.3707	1.4522	2.3714	3.1728	3.2820	2.1821	2.1398
C5	2.2377	2.2195	1.4196	1.3707		2.5650	3.6614	3.2850	2.2455	1.0758	2.7744
C6	2.4340	3.5552	3.6693	1.4522	2.5650		1.2130	4.4616	4.6893	2.9542	1.1050
O7	2.8359	4.1473	4.5792	2.3714	3.6614	1.2130		4.8736	5.6417	4.1551	2.0246
H8	2.0606	1.0744	2.2389	3.1728	3.2850	4.4616	4.8736		2.7355	4.3165	5.3085
H9	3.2716	2.1804	1.0748	3.2820	2.2455	4.6893	5.6417	2.7355		2.7366	5.0188
H10	3.2728	3.2669	2.2450	2.1821	1.0758	2.9542	4.1551	4.3165	2.7366		2.7385
H11	3.3746	4.3162	4.1081	2.1398	2.7744	1.1050	2.0246	5.3085	5.0188	2.7385

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.089	O1	C2	H8	115.903
O1	C4	C5	109.819	O1	C4	C6	119.572
C2	O1	C4	106.820	C2	C3	C5	105.760
C2	C3	H9	126.404	C3	C2	H8	133.008
C3	C5	C4	106.512	C3	C5	H10	127.689
C4	C5	H10	125.799	C4	C6	O7	125.455
C4	C6	H11	112.898	C5	C3	H9	127.837
C5	C4	C6	130.609	O7	C6	H11	121.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.210
2	C	0.039
3	C	-0.152
4	C	0.192
5	C	-0.151
6	C	0.071
7	O	-0.279
8	H	0.148
9	H	0.137
10	H	0.143
11	H	0.063

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

	x	y	z	Total
	-4.016	-1.140	0.000	4.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.504	-3.000	0.011
y	-3.000	-34.348	0.002
z	0.011	0.002	-41.495

Traceless
	x	y	z
x	-6.583	-3.000	0.011
y	-3.000	8.652	0.002
z	0.011	0.002	-2.069

Polar
3z²-r²	-4.139
x²-y²	-10.157
xy	-3.000
xz	0.011
yz	0.002

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

	x	y	z
x	11.554	2.028	-0.001
y	2.028	11.430	-0.000
z	-0.001	-0.000	5.346

<r²> (average value of r²) Å²

<r²>	190.801
(<r²>)^1/2	13.813

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-343.225030
Energy at 298.15K
HF Energy	-342.815990
Nuclear repulsion energy	271.073423

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/Def2TZVPP

A	B	C
0.27510	0.06829	0.05471

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.242	-0.294
C2	1.047	-1.631
C3	-0.285	-1.927
C4	0.000	0.287
C5	-0.966	-0.683
C6	-0.044	1.739
O7	-1.074	2.383
H8	1.934	-2.237
H9	-0.716	-2.912
H10	-2.025	-0.503
H11	0.947	2.226

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3505	2.2350	1.3710	2.2410	2.4060	3.5400	2.0622	3.2685	3.2737	2.5380
C2	1.3505		1.3645	2.1853	2.2250	3.5426	4.5403	1.0743	2.1795	3.2731	3.8586
C3	2.2350	1.3645		2.2325	1.4185	3.6745	4.3823	2.2407	1.0750	2.2489	4.3322
C4	1.3710	2.1853	2.2325		1.3686	1.4530	2.3554	3.1799	3.2781	2.1743	2.1579
C5	2.2410	2.2250	1.4185	1.3686		2.5917	3.0682	3.2901	2.2429	1.0750	3.4813
C6	2.4060	3.5426	3.6745	1.4530	2.5917		1.2148	4.4411	4.6996	2.9928	1.1036
O7	3.5400	4.5403	4.3823	2.3554	3.0682	1.2148		5.5132	5.3073	3.0396	2.0264
H8	2.0622	1.0743	2.2407	3.1799	3.2901	4.4411	5.5132		2.7352	4.3227	4.5711
H9	3.2685	2.1795	1.0750	3.2781	2.2429	4.6996	5.3073	2.7352		2.7414	5.4005
H10	3.2737	3.2731	2.2489	2.1743	1.0750	2.9928	3.0396	4.3227	2.7414		4.0354
H11	2.5380	3.8586	4.3322	2.1579	3.4813	1.1036	2.0264	4.5711	5.4005	4.0354

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	116.057
O1	C4	C5	109.774	O1	C4	C6	116.826
C2	O1	C4	106.829	C2	C3	C5	106.147
C2	C3	H9	126.199	C3	C2	H8	133.134
C3	C5	C4	106.441	C3	C5	H10	128.299
C4	C5	H10	125.260	C4	C6	O7	123.744
C4	C6	H11	114.453	C5	C3	H9	127.654
C5	C4	C6	133.400	O7	C6	H11	121.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.234
2	C	0.031
3	C	-0.132
4	C	0.175
5	C	-0.152
6	C	0.095
7	O	-0.293
8	H	0.149
9	H	0.137
10	H	0.153
11	H	0.073

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

	x	y	z	Total
	1.461	-3.254	0.000	3.567
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.019	4.100	0.000
y	4.100	-40.722	0.000
z	0.000	0.000	-41.454

Traceless
	x	y	z
x	2.069	4.100	0.000
y	4.100	-0.485	0.000
z	0.000	0.000	-1.584

Polar
3z²-r²	-3.168
x²-y²	1.702
xy	4.100
xz	0.000
yz	0.000

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

	x	y	z
x	9.585	-1.122	0.000
y	-1.122	13.353	0.000
z	0.000	0.000	5.315

<r²> (average value of r²) Å²

<r²>	193.236
(<r²>)^1/2	13.901

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/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: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)