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 HF/TZVP

	hartrees
Energy at 0K	-341.466512
Energy at 298.15K	-341.471694
HF Energy	-341.466512
Nuclear repulsion energy	274.634806

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 HF/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'	3440	3125	0.40	119.14	0.14	0.25
2	A'	3415	3103	0.19	53.84	0.33	0.49
3	A'	3403	3092	2.37	69.80	0.65	0.79
4	A'	3134	2847	83.24	109.72	0.32	0.48
5	A'	1979	1798	458.38	175.50	0.30	0.46
6	A'	1762	1601	8.26	37.20	0.41	0.58
7	A'	1648	1497	57.26	150.52	0.23	0.37
8	A'	1551	1409	46.94	78.45	0.34	0.51
9	A'	1529	1389	3.42	15.27	0.08	0.15
10	A'	1391	1264	49.32	4.61	0.72	0.84
11	A'	1340	1217	20.93	23.41	0.38	0.55
12	A'	1281	1164	24.45	8.06	0.20	0.34
13	A'	1202	1093	8.15	16.03	0.49	0.65
14	A'	1094	994	37.43	17.77	0.51	0.68
15	A'	1033	939	27.91	3.96	0.07	0.13
16	A'	975	886	13.27	9.98	0.71	0.83
17	A'	821	746	87.18	2.65	0.70	0.82
18	A'	535	486	1.42	4.94	0.25	0.40
19	A'	223	202	8.06	1.20	0.63	0.78
20	A"	1114	1012	0.03	5.34	0.75	0.86
21	A"	1018	925	1.38	3.84	0.75	0.86
22	A"	971	882	7.17	1.38	0.75	0.86
23	A"	867	788	79.25	0.02	0.75	0.86
24	A"	697	633	2.82	2.34	0.75	0.86
25	A"	649	590	10.05	0.81	0.75	0.86
26	A"	303	276	18.57	0.67	0.75	0.86
27	A"	139	126	3.41	0.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18755.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 17041.6 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 HF/TZVP

A	B	C
0.28070	0.07100	0.05667

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.491	-0.895
C2	-0.548	-1.726
C3	-1.710	-1.055
C4	0.000	0.356
C5	-1.345	0.328
C6	0.918	1.496
O7	2.099	1.421
H8	-0.321	-2.770
H9	-2.693	-1.473
H10	-1.997	1.176
H11	0.407	2.462

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3307	2.2064	1.3436	2.2054	2.4285	2.8192	2.0432	3.2357	3.2368	3.3582
C2	1.3307		1.3418	2.1534	2.2034	3.5401	4.1123	1.0679	2.1594	3.2437	4.2962
C3	2.2064	1.3418		2.2170	1.4305	3.6624	4.5427	2.2068	1.0684	2.2489	4.1051
C4	1.3436	2.1534	2.2170		1.3450	1.4635	2.3534	3.1423	3.2557	2.1591	2.1452
C5	2.2054	2.2034	1.4305	1.3450		2.5464	3.6127	3.2627	2.2504	1.0697	2.7608
C6	2.4285	3.5401	3.6624	1.4635	2.5464		1.1829	4.4419	4.6752	2.9332	1.0936
O7	2.8192	4.1123	4.5427	2.3534	3.6127	1.1829		4.8391	5.5980	4.1036	1.9869
H8	2.0432	1.0679	2.2068	3.1423	3.2627	4.4419	4.8391		2.7029	4.2868	5.2825
H9	3.2357	2.1594	1.0684	3.2557	2.2504	4.6752	5.5980	2.7029		2.7390	5.0100
H10	3.2368	3.2437	2.2489	2.1591	1.0697	2.9332	4.1036	4.2868	2.7390		2.7269
H11	3.3582	4.2962	4.1051	2.1452	2.7608	1.0936	1.9869	5.2825	5.0100	2.7269

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.298	O1	C2	H8	116.392
O1	C4	C5	110.224	O1	C4	C6	119.729
C2	O1	C4	107.262	C2	C3	C5	105.230
C2	C3	H9	126.898	C3	C2	H8	132.311
C3	C5	C4	105.987	C3	C5	H10	127.596
C4	C5	H10	126.417	C4	C6	O7	125.224
C4	C6	H11	113.257	C5	C3	H9	127.873
C5	C4	C6	130.047	O7	C6	H11	121.520

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.143
2	C	0.013
3	C	-0.143
4	C	0.206
5	C	-0.119
6	C	0.065
7	O	-0.364
8	H	0.129
9	H	0.143
10	H	0.155
11	H	0.058

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

	x	y	z	Total
	-4.323	-0.703	0.000	4.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.468	-3.155	0.000
y	-3.155	-33.278	0.000
z	0.000	0.000	-41.677

Traceless
	x	y	z
x	-7.991	-3.155	0.000
y	-3.155	10.295	0.000
z	0.000	0.000	-2.304

Polar
3z²-r²	-4.609
x²-y²	-12.191
xy	-3.155
xz	0.000
yz	0.000

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

	x	y	z
x	10.693	1.349	0.000
y	1.349	9.545	0.000
z	0.000	0.000	4.942

<r²> (average value of r²) Å²

<r²>	188.234
(<r²>)^1/2	13.720

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-341.467829
Energy at 298.15K	-341.472972
HF Energy	-341.467829
Nuclear repulsion energy	273.718608

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 HF/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'	3440	3125	0.49	123.52	0.14	0.25
2	A'	3424	3111	0.38	36.13	0.24	0.39
3	A'	3408	3097	1.44	72.85	0.70	0.83
4	A'	3152	2864	76.41	122.28	0.30	0.47
5	A'	1971	1791	382.06	112.91	0.33	0.50
6	A'	1772	1610	57.22	62.09	0.39	0.56
7	A'	1637	1488	117.31	263.52	0.23	0.38
8	A'	1568	1425	16.26	22.00	0.55	0.71
9	A'	1514	1376	12.49	33.99	0.38	0.55
10	A'	1365	1240	22.00	6.79	0.59	0.74
11	A'	1324	1203	20.85	5.97	0.19	0.32
12	A'	1266	1150	35.09	12.96	0.10	0.18
13	A'	1201	1092	28.01	19.86	0.61	0.75
14	A'	1091	991	29.29	19.33	0.46	0.63
15	A'	1048	952	15.74	5.08	0.24	0.39
16	A'	974	885	9.95	8.27	0.74	0.85
17	A'	813	738	110.21	3.77	0.74	0.85
18	A'	528	480	1.51	3.56	0.27	0.43
19	A'	226	206	7.77	0.64	0.46	0.63
20	A"	1126	1024	0.29	6.86	0.75	0.86
21	A"	1020	927	2.14	3.90	0.75	0.86
22	A"	982	892	6.02	0.63	0.75	0.86
23	A"	870	791	75.84	0.11	0.75	0.86
24	A"	687	624	3.34	1.53	0.75	0.86
25	A"	649	590	12.28	0.75	0.75	0.86
26	A"	255	231	16.42	1.46	0.75	0.86
27	A"	155	141	7.97	0.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18731.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 17019.7 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 HF/TZVP

A	B	C
0.28361	0.06910	0.05556

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.218	-0.309
C2	1.023	-1.626
C3	-0.287	-1.920
C4	0.000	0.275
C5	-0.963	-0.660
C6	-0.035	1.740
O7	-1.035	2.375
H8	1.898	-2.238
H9	-0.722	-2.896
H10	-2.016	-0.474
H11	0.948	2.217

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3319	2.2047	1.3510	2.2097	2.4014	3.5039	2.0454	3.2339	3.2383	2.5400
C2	1.3319		1.3418	2.1589	2.2086	3.5283	4.4988	1.0678	2.1578	3.2494	3.8438
C3	2.2047	1.3418		2.2137	1.4304	3.6686	4.3590	2.2075	1.0686	2.2539	4.3173
C4	1.3510	2.1589	2.2137		1.3424	1.4653	2.3406	3.1491	3.2521	2.1505	2.1610
C5	2.2097	2.2086	1.4304	1.3424		2.5732	3.0349	3.2676	2.2490	1.0686	3.4540
C6	2.4014	3.5283	3.6686	1.4653	2.5732		1.1848	4.4224	4.6865	2.9712	1.0925
O7	3.5039	4.4988	4.3590	2.3406	3.0349	1.1848		5.4659	5.2794	3.0125	1.9899
H8	2.0454	1.0678	2.2075	3.1491	3.2676	4.4224	5.4659		2.7012	4.2926	4.5549
H9	3.2339	2.1578	1.0686	3.2521	2.2490	4.6865	5.2794	2.7012		2.7455	5.3787
H10	3.2383	3.2494	2.2539	2.1505	1.0686	2.9712	3.0125	4.2926	2.7455		4.0035
H11	2.5400	3.8438	4.3173	2.1610	3.4540	1.0925	1.9899	4.5549	5.3787	4.0035

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.096	O1	C2	H8	116.505
O1	C4	C5	110.256	O1	C4	C6	116.956
C2	O1	C4	107.156	C2	C3	C5	105.589
C2	C3	H9	126.698	C3	C2	H8	132.400
C3	C5	C4	105.904	C3	C5	H10	128.237
C4	C5	H10	125.859	C4	C6	O7	123.718
C4	C6	H11	114.533	C5	C3	H9	127.713
C5	C4	C6	132.789	O7	C6	H11	121.750

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.176
2	C	-0.002
3	C	-0.125
4	C	0.170
5	C	-0.083
6	C	0.095
7	O	-0.375
8	H	0.128
9	H	0.144
10	H	0.157
11	H	0.067

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

	x	y	z	Total
	1.531	-3.169	0.000	3.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.046	4.787	0.000
y	4.787	-40.812	0.000
z	0.000	0.000	-41.605

Traceless
	x	y	z
x	2.162	4.787	0.000
y	4.787	-0.486	0.000
z	0.000	0.000	-1.676

Polar
3z²-r²	-3.352
x²-y²	1.765
xy	4.787
xz	0.000
yz	0.000

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

	x	y	z
x	8.842	-0.747	0.000
y	-0.747	11.194	0.000
z	0.000	0.000	4.902

<r²> (average value of r²) Å²

<r²>	190.776
(<r²>)^1/2	13.812

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/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: HF/TZVP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)