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/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.391291
Energy at 298.15K	-343.395998
HF Energy	-343.391291
Nuclear repulsion energy	269.533178

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/daug-cc-pVTZ

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'	3194	3194	0.02	169.73	0.13	0.22
2	A'	3174	3174	0.35	74.10	0.30	0.46
3	A'	3164	3164	1.26	84.30	0.71	0.83
4	A'	2791	2791	111.68	174.17	0.32	0.48
5	A'	1663	1663	350.37	158.17	0.33	0.49
6	A'	1532	1532	8.45	2.17	0.74	0.85
7	A'	1447	1447	35.42	84.53	0.24	0.38
8	A'	1378	1378	38.87	47.59	0.39	0.57
9	A'	1353	1353	2.27	29.83	0.12	0.21
10	A'	1231	1231	43.95	9.31	0.63	0.78
11	A'	1206	1206	2.09	8.62	0.15	0.26
12	A'	1132	1132	4.83	6.46	0.08	0.15
13	A'	1064	1064	7.18	13.65	0.15	0.27
14	A'	1016	1016	40.40	2.95	0.47	0.64
15	A'	901	901	18.71	11.21	0.12	0.21
16	A'	874	874	8.51	5.28	0.75	0.86
17	A'	739	739	59.19	2.25	0.48	0.65
18	A'	485	485	0.68	10.44	0.22	0.36
19	A'	201	201	4.91	0.93	0.66	0.80
20	A"	967	967	0.24	1.34	0.75	0.86
21	A"	876	876	0.67	0.36	0.75	0.86
22	A"	817	817	6.01	0.99	0.75	0.86
23	A"	753	753	61.54	1.63	0.75	0.86
24	A"	634	634	0.03	0.70	0.75	0.86
25	A"	591	591	7.18	0.13	0.75	0.86
26	A"	290	290	11.77	0.54	0.75	0.86
27	A"	133	133	1.15	1.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16802.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16802.9 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/daug-cc-pVTZ

A	B	C
0.26888	0.06877	0.05477

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

Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.528	-0.907
C2	-0.533	-1.767
C3	-1.723	-1.082
C4	0.000	0.374
C5	-1.381	0.301
C6	0.894	1.523
O7	2.119	1.483
H8	-0.283	-2.819
H9	-2.714	-1.518
H10	-2.058	1.146
H11	0.342	2.493

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3654	2.2577	1.3853	2.2586	2.4578	2.8714	2.0770	3.2985	3.3015	3.4056
C2	1.3654		1.3732	2.2061	2.2350	3.5863	4.1946	1.0816	2.1950	3.2880	4.3494
C3	2.2577	1.3732		2.2560	1.4251	3.6930	4.6197	2.2564	1.0821	2.2533	4.1293
C4	1.3853	2.2061	2.2560		1.3825	1.4562	2.3916	3.2056	3.3079	2.1979	2.1471
C5	2.2586	2.2350	1.4251	1.3825		2.5821	3.6936	3.3077	2.2550	1.0829	2.7882
C6	2.4578	3.5863	3.6930	1.4562	2.5821		1.2254	4.4993	4.7184	2.9757	1.1162
O7	2.8714	4.1946	4.6197	2.3916	3.6936	1.2254		4.9275	5.6885	4.1900	2.0438
H8	2.0770	1.0816	2.2564	3.2056	3.3077	4.4993	4.9275		2.7572	4.3444	5.3494
H9	3.2985	2.1950	1.0821	3.3079	2.2550	4.7184	5.6885	2.7572		2.7434	5.0426
H10	3.3015	3.2880	2.2533	2.1979	1.0829	2.9757	4.1900	4.3444	2.7434		2.7522
H11	3.4056	4.3494	4.1293	2.1471	2.7882	1.1162	2.0438	5.3494	5.0426	2.7522

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.058	O1	C2	H8	115.676
O1	C4	C5	109.375	O1	C4	C6	119.738
C2	O1	C4	106.640	C2	C3	C5	106.000
C2	C3	H9	126.359	C3	C2	H8	133.266
C3	C5	C4	106.928	C3	C5	H10	127.383
C4	C5	H10	125.690	C4	C6	O7	125.997
C4	C6	H11	112.493	C5	C3	H9	127.642
C5	C4	C6	130.887	O7	C6	H11	121.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-1.400
2	C	-0.150
3	C	-0.893
4	C	1.389
5	C	-0.981
6	C	0.191
7	O	-0.871
8	H	0.993
9	H	0.540
10	H	0.544
11	H	0.638

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

	x	y	z	Total
	-4.223	-1.412	0.000	4.453
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.132	-3.208	0.000
y	-3.208	-35.261	0.000
z	0.000	0.000	-41.629

Traceless
	x	y	z
x	-6.687	-3.208	0.000
y	-3.208	8.120	0.000
z	0.000	0.000	-1.432

Polar
3z²-r²	-2.864
x²-y²	-9.871
xy	-3.208
xz	0.000
yz	0.000

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

	x	y	z
x	12.812	2.440	0.000
y	2.440	13.073	0.000
z	0.000	0.000	6.253

<r²> (average value of r²) Å²

<r²>	194.122
(<r²>)^1/2	13.933

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.392284
Energy at 298.15K	-343.396965
HF Energy	-343.392284
Nuclear repulsion energy	268.712818

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/daug-cc-pVTZ

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'	3194	3194	0.08	182.29	0.12	0.22
2	A'	3183	3183	0.42	40.92	0.31	0.47
3	A'	3168	3168	1.05	94.78	0.68	0.81
4	A'	2817	2817	98.93	179.41	0.33	0.49
5	A'	1657	1657	271.35	121.36	0.36	0.53
6	A'	1538	1538	68.30	11.35	0.39	0.56
7	A'	1436	1436	110.74	174.39	0.24	0.38
8	A'	1393	1393	1.22	3.52	0.24	0.39
9	A'	1355	1355	15.66	42.89	0.40	0.57
10	A'	1232	1232	23.62	5.46	0.45	0.62
11	A'	1147	1147	6.14	0.37	0.74	0.85
12	A'	1131	1131	7.73	14.23	0.07	0.13
13	A'	1068	1068	23.56	14.57	0.19	0.32
14	A'	1009	1009	35.23	1.44	0.48	0.65
15	A'	917	917	7.14	12.86	0.14	0.25
16	A'	874	874	6.39	4.75	0.66	0.80
17	A'	735	735	68.03	3.68	0.48	0.65
18	A'	479	479	0.73	8.24	0.24	0.39
19	A'	205	205	6.25	0.31	0.25	0.40
20	A"	973	973	0.26	2.16	0.75	0.86
21	A"	885	885	0.78	0.55	0.75	0.86
22	A"	823	823	8.39	0.35	0.75	0.86
23	A"	749	749	56.29	2.07	0.75	0.86
24	A"	622	622	0.05	0.17	0.75	0.86
25	A"	593	593	9.82	0.20	0.75	0.86
26	A"	248	248	12.56	1.97	0.75	0.86
27	A"	154	154	2.33	1.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16790.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16790.8 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 BLYP/daug-cc-pVTZ

A	B	C
0.27052	0.06708	0.05375

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

Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.250	-0.323
C2	1.022	-1.668
C3	-0.326	-1.935
C4	0.000	0.294
C5	-0.985	-0.672
C6	-0.011	1.751
O7	-1.034	2.430
H8	1.903	-2.296
H9	-0.783	-2.916
H10	-2.049	-0.477
H11	1.001	2.217

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3645	2.2544	1.3941	2.2622	2.4267	3.5766	2.0781	3.2949	3.3029	2.5518
C2	1.3645		1.3742	2.2127	2.2405	3.5713	4.5845	1.0815	2.1942	3.2940	3.8849
C3	2.2544	1.3742		2.2528	1.4240	3.6986	4.4212	2.2579	1.0822	2.2567	4.3584
C4	1.3941	2.2127	2.2528		1.3801	1.4562	2.3723	3.2139	3.3042	2.1898	2.1674
C5	2.2622	2.2405	1.4240	1.3801		2.6113	3.1022	3.3128	2.2525	1.0820	3.5058
C6	2.4267	3.5713	3.6986	1.4562	2.6113		1.2278	4.4760	4.7297	3.0197	1.1141
O7	3.5766	4.5845	4.4212	2.3723	3.1022	1.2278		5.5634	5.3511	3.0792	2.0460
H8	2.0781	1.0815	2.2579	3.2139	3.3128	4.4760	5.5634		2.7564	4.3502	4.6017
H9	3.2949	2.1942	1.0822	3.3042	2.2525	4.7297	5.3511	2.7564		2.7475	5.4337
H10	3.3029	3.2940	2.2567	2.1898	1.0820	3.0197	3.0792	4.3502	2.7475		4.0697
H11	2.5518	3.8849	4.3584	2.1674	3.5058	1.1141	2.0460	4.6017	5.4337	4.0697

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.804	O1	C2	H8	115.853
O1	C4	C5	109.258	O1	C4	C6	116.707
C2	O1	C4	106.657	C2	C3	C5	106.377
C2	C3	H9	126.155	C3	C2	H8	133.343
C3	C5	C4	106.903	C3	C5	H10	127.936
C4	C5	H10	125.161	C4	C6	O7	124.002
C4	C6	H11	114.309	C5	C3	H9	127.467
C5	C4	C6	134.035	O7	C6	H11	121.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.922
2	C	-0.263
3	C	-0.976
4	C	0.663
5	C	-0.652
6	C	0.424
7	O	-1.138
8	H	0.815
9	H	0.515
10	H	0.628
11	H	0.906

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

	x	y	z	Total
	1.360	-3.608	0.000	3.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.486	4.151	0.000
y	4.151	-41.818	0.000
z	0.000	0.000	-41.585

Traceless
	x	y	z
x	2.216	4.151	0.000
y	4.151	-1.283	0.000
z	0.000	0.000	-0.933

Polar
3z²-r²	-1.866
x²-y²	2.332
xy	4.151
xz	0.000
yz	0.000

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

	x	y	z
x	10.529	-1.250	0.000
y	-1.250	15.300	0.000
z	0.000	0.000	6.204

<r²> (average value of r²) Å²

<r²>	196.538
(<r²>)^1/2	14.019

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)