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/STO-3G

	hartrees
Energy at 0K	-338.401215
Energy at 298.15K	-338.405559
HF Energy	-338.253374
Nuclear repulsion energy	264.631047

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/STO-3G

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'	3565	3565	19.22	88.89	0.12	0.22
2	A'	3544	3544	16.47	21.85	0.74	0.85
3	A'	3528	3528	12.90	57.88	0.63	0.77
4	A'	3243	3243	38.18	57.25	0.38	0.55
5	A'	1771	1771	70.70	61.41	0.28	0.43
6	A'	1691	1691	0.27	0.47	0.44	0.61
7	A'	1581	1581	18.80	53.40	0.37	0.54
8	A'	1508	1508	33.35	72.31	0.40	0.57
9	A'	1461	1461	3.03	11.76	0.21	0.35
10	A'	1381	1381	16.76	3.17	0.47	0.64
11	A'	1314	1314	23.70	13.05	0.37	0.53
12	A'	1229	1229	5.09	3.65	0.48	0.65
13	A'	1168	1168	1.00	8.60	0.47	0.64
14	A'	1102	1102	14.02	4.60	0.44	0.61
15	A'	973	973	5.03	4.33	0.11	0.19
16	A'	930	930	3.88	5.53	0.67	0.80
17	A'	760	760	41.54	1.82	0.71	0.83
18	A'	496	496	1.37	4.16	0.36	0.52
19	A'	181	181	1.54	0.83	0.64	0.78
20	A"	959	959	1.08	5.44	0.75	0.86
21	A"	940	940	0.01	0.61	0.75	0.86
22	A"	875	875	2.91	0.99	0.75	0.86
23	A"	793	793	23.09	1.28	0.75	0.86
24	A"	639	639	0.53	0.28	0.75	0.86
25	A"	618	618	0.60	1.41	0.75	0.86
26	A"	261	261	4.26	0.61	0.75	0.86
27	A"	121	121	0.95	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18314.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18314.5 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 B2PLYP/STO-3G

A	B	C
0.25990	0.06617	0.05274

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.484	-0.950
C2	-0.665	-1.753
C3	-1.815	-0.990
C4	0.000	0.380
C5	-1.389	0.387
C6	1.012	1.503
O7	2.263	1.357
H8	-0.491	-2.836
H9	-2.841	-1.363
H10	-2.027	1.274
H11	0.514	2.510

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4016	2.2991	1.4153	2.3011	2.5092	2.9132	2.1226	3.3510	3.3546	3.4602
C2	1.4016		1.3800	2.2342	2.2595	3.6625	4.2714	1.0963	2.2115	3.3200	4.4231
C3	2.2991	1.3800		2.2739	1.4421	3.7692	4.7053	2.2710	1.0921	2.2748	4.2041
C4	1.4153	2.2342	2.2739		1.3886	1.5118	2.4652	3.2527	3.3332	2.2154	2.1913
C5	2.3011	2.2595	1.4421	1.3886		2.6471	3.7785	3.3456	2.2745	1.0930	2.8504
C6	2.5092	3.6625	3.7692	1.5118	2.6471		1.2601	4.5915	4.8021	3.0472	1.1234
O7	2.9132	4.2714	4.7053	2.4652	3.7785	1.2601		5.0160	5.7840	4.2910	2.0956
H8	2.1226	1.0963	2.2710	3.2527	3.3456	4.5915	5.0160		2.7740	4.3878	5.4392
H9	3.3510	2.2115	1.0921	3.3332	2.2745	4.8021	5.7840	2.7740		2.7602	5.1240
H10	3.3546	3.3200	2.2748	2.2154	1.0930	3.0472	4.2910	4.3878	2.7602		2.8250
H11	3.4602	4.4231	4.2041	2.1913	2.8504	1.1234	2.0956	5.4392	5.1240	2.8250

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.487	O1	C2	H8	115.834
O1	C4	C5	110.307	O1	C4	C6	117.983
C2	O1	C4	104.958	C2	C3	C5	106.366
C2	C3	H9	126.514	C3	C2	H8	132.680
C3	C5	C4	106.883	C3	C5	H10	127.085
C4	C5	H10	126.032	C4	C6	O7	125.344
C4	C6	H11	111.665	C5	C3	H9	127.120
C5	C4	C6	131.710	O7	C6	H11	122.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.118
2	C	0.016
3	C	-0.106
4	C	0.055
5	C	-0.099
6	C	0.087
7	O	-0.157
8	H	0.094
9	H	0.084
10	H	0.084
11	H	0.060

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

	x	y	z	Total
	-2.102	-0.291	0.000	2.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.625	-1.112	0.001
y	-1.112	-32.365	-0.001
z	0.001	-0.001	-36.817

Traceless
	x	y	z
x	-5.034	-1.112	0.001
y	-1.112	5.856	-0.001
z	0.001	-0.001	-0.822

Polar
3z²-r²	-1.644
x²-y²	-7.259
xy	-1.112
xz	0.001
yz	-0.001

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

	x	y	z
x	7.064	1.312	0.000
y	1.312	6.566	0.000
z	0.000	0.000	1.064

<r²> (average value of r²) Å²

<r²>	197.735
(<r²>)^1/2	14.062

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-338.401749
Energy at 298.15K	-338.406090
HF Energy	-338.254296
Nuclear repulsion energy	263.788581

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/STO-3G

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'	3566	3566	18.73	87.32	0.12	0.22
2	A'	3546	3546	17.12	20.34	0.75	0.86
3	A'	3527	3527	14.21	57.78	0.63	0.77
4	A'	3245	3245	38.04	59.42	0.37	0.55
5	A'	1767	1767	43.51	34.49	0.28	0.44
6	A'	1699	1699	15.48	6.69	0.28	0.44
7	A'	1579	1579	53.20	105.53	0.31	0.48
8	A'	1514	1514	23.57	58.93	0.45	0.62
9	A'	1466	1466	17.21	14.60	0.53	0.69
10	A'	1361	1361	8.22	3.18	0.70	0.82
11	A'	1309	1309	20.56	6.28	0.17	0.29
12	A'	1216	1216	2.17	3.39	0.41	0.59
13	A'	1170	1170	4.51	9.88	0.48	0.65
14	A'	1095	1095	9.87	2.90	0.28	0.44
15	A'	991	991	4.68	4.27	0.12	0.22
16	A'	930	930	2.29	5.27	0.72	0.84
17	A'	757	757	46.39	2.58	0.73	0.84
18	A'	485	485	0.64	3.96	0.38	0.55
19	A'	188	188	1.81	0.30	0.45	0.62
20	A"	961	961	1.27	4.93	0.75	0.86
21	A"	942	942	0.01	0.60	0.75	0.86
22	A"	881	881	3.26	1.77	0.75	0.86
23	A"	791	791	22.71	1.34	0.75	0.86
24	A"	640	640	0.87	0.16	0.75	0.86
25	A"	612	612	0.71	1.00	0.75	0.86
26	A"	245	245	4.69	1.39	0.75	0.86
27	A"	133	133	1.93	0.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18306.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18306.9 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 B2PLYP/STO-3G

A	B	C
0.26227	0.06422	0.05159

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.293	-0.295
C2	1.072	-1.679
C3	-0.276	-1.975
C4	0.000	0.282
C5	-0.970	-0.711
C6	-0.063	1.793
O7	-1.134	2.457
H8	1.971	-2.307
H9	-0.721	-2.972
H10	-2.051	-0.549
H11	0.954	2.269

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4015	2.2985	1.4156	2.3013	2.4895	3.6694	2.1229	3.3503	3.3540	2.5858
C2	1.4015		1.3800	2.2345	2.2605	3.6526	4.6878	1.0962	2.2112	3.3220	3.9494
C3	2.2985	1.3800		2.2732	1.4426	3.7736	4.5146	2.2709	1.0922	2.2778	4.4183
C4	1.4156	2.2345	2.2732		1.3879	1.5125	2.4536	3.2531	3.3325	2.2130	2.2045
C5	2.3013	2.2605	1.4426	1.3879		2.6627	3.1723	3.3464	2.2749	1.0931	3.5471
C6	2.4895	3.6526	3.7736	1.5125	2.6627		1.2601	4.5763	4.8099	3.0714	1.1236
O7	3.6694	4.6878	4.5146	2.4536	3.1723	1.2601		5.6864	5.4450	3.1427	2.0970
H8	2.1229	1.0962	2.2709	3.2531	3.3464	4.5763	5.6864		2.7734	4.3898	4.6869
H9	3.3503	2.2112	1.0922	3.3325	2.2749	4.8099	5.4450	2.7734		2.7645	5.5021
H10	3.3540	3.3220	2.2778	2.2130	1.0931	3.0714	3.1427	4.3898	2.7645		4.1197
H11	2.5858	3.9494	4.4183	2.2045	3.5471	1.1236	2.0970	4.6869	5.5021	4.1197

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.448	O1	C2	H8	115.873
O1	C4	C5	110.337	O1	C4	C6	116.430
C2	O1	C4	104.967	C2	C3	C5	106.406
C2	C3	H9	126.480	C3	C2	H8	132.678
C3	C5	C4	106.841	C3	C5	H10	127.328
C4	C5	H10	125.830	C4	C6	O7	124.233
C4	C6	H11	112.660	C5	C3	H9	127.114
C5	C4	C6	133.232	O7	C6	H11	123.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.126
2	C	0.015
3	C	-0.105
4	C	0.055
5	C	-0.095
6	C	0.086
7	O	-0.159
8	H	0.093
9	H	0.085
10	H	0.090
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
	0.913	-1.567	0.000	1.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.053	2.064	0.001
y	2.064	-36.504	0.000
z	0.001	0.000	-36.810

Traceless
	x	y	z
x	0.604	2.064	0.001
y	2.064	-0.073	0.000
z	0.001	0.000	-0.532

Polar
3z²-r²	-1.063
x²-y²	0.451
xy	2.064
xz	0.001
yz	0.000

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

	x	y	z
x	5.592	-0.865	0.000
y	-0.865	7.987	0.000
z	0.000	0.000	1.062

<r²> (average value of r²) Å²

<r²>	200.692
(<r²>)^1/2	14.167

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)