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 B3LYP/TZVP

	hartrees
Energy at 0K	-343.469874
Energy at 298.15K	-343.474732
HF Energy	-343.469874
Nuclear repulsion energy	271.735030

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 B3LYP/TZVP

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'	3281	3168	0.02	149.45	0.13	0.23
2	A'	3261	3148	0.32	63.21	0.33	0.49
3	A'	3250	3138	0.93	75.24	0.68	0.81
4	A'	2903	2803	101.73	141.66	0.32	0.48
5	A'	1762	1702	360.90	150.84	0.32	0.49
6	A'	1600	1545	10.16	8.27	0.50	0.66
7	A'	1506	1454	46.30	103.23	0.28	0.44
8	A'	1430	1380	44.48	55.78	0.39	0.56
9	A'	1404	1355	0.33	24.14	0.11	0.21
10	A'	1286	1241	54.34	6.33	0.61	0.76
11	A'	1250	1207	1.56	11.33	0.33	0.50
12	A'	1185	1144	7.94	5.77	0.14	0.24
13	A'	1111	1072	9.41	12.49	0.30	0.46
14	A'	1044	1008	43.49	5.34	0.44	0.61
15	A'	947	914	19.81	7.58	0.08	0.15
16	A'	905	874	9.84	7.94	0.74	0.85
17	A'	767	740	69.32	1.88	0.69	0.82
18	A'	502	485	0.93	8.44	0.28	0.44
19	A'	208	200	5.66	1.16	0.66	0.80
20	A"	1004	969	0.21	2.85	0.75	0.86
21	A"	893	862	0.82	1.64	0.75	0.86
22	A"	847	818	6.09	0.08	0.75	0.86
23	A"	777	750	69.75	0.21	0.75	0.86
24	A"	647	625	1.74	1.28	0.75	0.86
25	A"	599	579	6.33	0.25	0.75	0.86
26	A"	291	281	13.25	0.53	0.75	0.86
27	A"	134	129	1.45	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17396.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 16795.0 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 B3LYP/TZVP

A	B	C
0.27343	0.06986	0.05564

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.899
C2	-0.532	-1.750
C3	-1.714	-1.072
C4	0.000	0.368
C5	-1.369	0.306
C6	0.896	1.511
O7	2.107	1.461
H8	-0.286	-2.799
H9	-2.701	-1.503
H10	-2.041	1.150
H11	0.358	2.480

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3504	2.2365	1.3675	2.2372	2.4393	2.8452	2.0624	3.2730	3.2759	3.3820
C2	1.3504		1.3629	2.1838	2.2204	3.5603	4.1558	1.0766	2.1826	3.2689	4.3226
C3	2.2365	1.3629		2.2381	1.4203	3.6719	4.5834	2.2405	1.0771	2.2452	4.1114
C4	1.3675	2.1838	2.2381		1.3705	1.4527	2.3731	3.1792	3.2855	2.1852	2.1420
C5	2.2372	2.2204	1.4203	1.3705		2.5660	3.6623	3.2881	2.2467	1.0781	2.7760
C6	2.4393	3.5603	3.6719	1.4527	2.5660		1.2111	4.4688	4.6931	2.9592	1.1086
O7	2.8452	4.1558	4.5834	2.3731	3.6623	1.2111		4.8852	5.6475	4.1588	2.0242
H8	2.0624	1.0766	2.2405	3.1792	3.2881	4.4688	4.8852		2.7397	4.3203	5.3174
H9	3.2730	2.1826	1.0771	3.2855	2.2467	4.6931	5.6475	2.7397		2.7339	5.0218
H10	3.2759	3.2689	2.2452	2.1852	1.0781	2.9592	4.1588	4.3203	2.7339		2.7424
H11	3.3820	4.3226	4.1114	2.1420	2.7760	1.1086	2.0242	5.3174	5.0218	2.7424

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.034	O1	C2	H8	115.912
O1	C4	C5	109.594	O1	C4	C6	119.727
C2	O1	C4	106.932	C2	C3	C5	105.819
C2	C3	H9	126.502	C3	C2	H8	133.055
C3	C5	C4	106.621	C3	C5	H10	127.431
C4	C5	H10	125.948	C4	C6	O7	125.719
C4	C6	H11	112.817	C5	C3	H9	127.679
C5	C4	C6	130.679	O7	C6	H11	121.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.099
2	C	-0.011
3	C	-0.142
4	C	0.120
5	C	-0.095
6	C	-0.005
7	O	-0.276
8	H	0.139
9	H	0.146
10	H	0.157
11	H	0.065

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

	x	y	z	Total
	-4.237	-1.218	0.000	4.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.851	-3.135	0.000
y	-3.135	-34.296	0.000
z	0.000	0.000	-41.467

Traceless
	x	y	z
x	-6.969	-3.135	0.000
y	-3.135	8.863	0.000
z	0.000	0.000	-1.894

Polar
3z²-r²	-3.788
x²-y²	-10.555
xy	-3.135
xz	0.000
yz	0.000

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

	x	y	z
x	11.517	2.051	0.000
y	2.051	11.257	0.000
z	0.000	0.000	5.062

<r²> (average value of r²) Å²

<r²>	191.229
(<r²>)^1/2	13.829

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-343.471200
Energy at 298.15K	-343.476031
HF Energy	-343.471200
Nuclear repulsion energy	270.907651

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 B3LYP/TZVP

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'	3282	3168	0.01	155.96	0.14	0.24
2	A'	3269	3155	1.21	38.72	0.27	0.42
3	A'	3254	3142	0.64	84.12	0.69	0.82
4	A'	2926	2825	90.10	150.87	0.32	0.49
5	A'	1756	1696	291.52	112.36	0.35	0.52
6	A'	1606	1550	65.18	25.15	0.38	0.55
7	A'	1494	1442	123.50	201.47	0.27	0.43
8	A'	1446	1396	3.10	5.51	0.72	0.84
9	A'	1402	1354	14.10	38.88	0.39	0.56
10	A'	1270	1226	27.66	5.20	0.47	0.64
11	A'	1216	1174	6.13	1.47	0.36	0.53
12	A'	1178	1137	15.27	11.52	0.12	0.21
13	A'	1114	1075	27.16	14.82	0.35	0.52
14	A'	1038	1002	38.60	3.89	0.41	0.58
15	A'	962	929	7.18	8.11	0.11	0.20
16	A'	905	874	7.25	6.85	0.74	0.85
17	A'	759	733	78.24	3.33	0.65	0.78
18	A'	497	480	1.03	6.58	0.32	0.48
19	A'	210	203	6.87	0.45	0.45	0.62
20	A"	1012	977	0.05	3.71	0.75	0.86
21	A"	900	868	1.77	1.22	0.75	0.86
22	A"	852	823	6.04	0.02	0.75	0.86
23	A"	776	749	65.91	0.36	0.75	0.86
24	A"	636	614	2.35	0.68	0.75	0.86
25	A"	599	579	8.60	0.23	0.75	0.86
26	A"	247	239	14.07	1.59	0.75	0.86
27	A"	156	150	2.81	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17380.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 16779.5 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 B3LYP/TZVP

A	B	C
0.27520	0.06815	0.05462

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.242	-0.300
C2	1.043	-1.636
C3	-0.289	-1.927
C4	0.000	0.289
C5	-0.966	-0.680
C6	-0.042	1.741
O7	-1.068	2.388
H8	1.930	-2.246
H9	-0.726	-2.912
H10	-2.028	-0.500
H11	0.952	2.228

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3507	2.2344	1.3748	2.2410	2.4114	3.5448	2.0641	3.2707	3.2768	2.5440
C2	1.3507		1.3636	2.1893	2.2254	3.5471	4.5447	1.0765	2.1817	3.2750	3.8645
C3	2.2344	1.3636		2.2348	1.4195	3.6766	4.3855	2.2419	1.0773	2.2500	4.3362
C4	1.3748	2.1893	2.2348		1.3682	1.4529	2.3557	3.1861	3.2818	2.1764	2.1600
C5	2.2410	2.2254	1.4195	1.3682		2.5914	3.0700	3.2928	2.2446	1.0772	3.4834
C6	2.4114	3.5471	3.6766	1.4529	2.5914		1.2134	4.4482	4.7028	2.9948	1.1069
O7	3.5448	4.5447	4.3855	2.3557	3.0700	1.2134		5.5198	5.3110	3.0440	2.0269
H8	2.0641	1.0765	2.2419	3.1861	3.2928	4.4482	5.5198		2.7390	4.3265	4.5791
H9	3.2707	2.1817	1.0773	3.2818	2.2446	4.7028	5.3110	2.7390		2.7404	5.4064
H10	3.2768	3.2750	2.2500	2.1764	1.0772	2.9948	3.0440	4.3265	2.7404		4.0404
H11	2.5440	3.8645	4.3362	2.1600	3.4834	1.1069	2.0269	4.5791	5.4064	4.0404

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.805	O1	C2	H8	116.047
O1	C4	C5	109.572	O1	C4	C6	117.010
C2	O1	C4	106.885	C2	C3	C5	106.173
C2	C3	H9	126.311	C3	C2	H8	133.147
C3	C5	C4	106.564	C3	C5	H10	128.111
C4	C5	H10	125.324	C4	C6	O7	123.898
C4	C6	H11	114.416	C5	C3	H9	127.516
C5	C4	C6	133.418	O7	C6	H11	121.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.126
2	C	-0.023
3	C	-0.123
4	C	0.105
5	C	-0.094
6	C	0.034
7	O	-0.288
8	H	0.138
9	H	0.147
10	H	0.155
11	H	0.074

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

	x	y	z	Total
	1.444	-3.466	0.000	3.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.168	4.257	0.000
y	4.257	-40.945	0.000
z	0.000	0.000	-41.413

Traceless
	x	y	z
x	2.011	4.257	0.000
y	4.257	-0.654	0.000
z	0.000	0.000	-1.356

Polar
3z²-r²	-2.712
x²-y²	1.777
xy	4.257
xz	0.000
yz	0.000

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

	x	y	z
x	9.457	-1.139	0.000
y	-1.139	13.255	0.000
z	0.000	0.000	5.025

<r²> (average value of r²) Å²

<r²>	193.591
(<r²>)^1/2	13.914

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)