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 LSDA/3-21G*

	hartrees
Energy at 0K	-339.623382
Energy at 298.15K	-339.628205
Nuclear repulsion energy	269.507763

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3192	2.09
2	A'	3227	3169	3.74
3	A'	3215	3157	0.32
4	A'	2785	2735	110.98
5	A'	1712	1682	177.67
6	A'	1564	1536	3.67
7	A'	1466	1440	39.86
8	A'	1404	1378	32.63
9	A'	1369	1344	0.83
10	A'	1287	1264	22.74
11	A'	1223	1201	1.55
12	A'	1155	1134	4.37
13	A'	1080	1061	10.20
14	A'	1042	1023	29.32
15	A'	916	900	10.70
16	A'	899	883	15.94
17	A'	755	741	51.92
18	A'	494	485	1.04
19	A'	180	177	2.79
20	A"	1043	1024	0.61
21	A"	901	885	0.23
22	A"	837	822	8.44
23	A"	762	748	83.27
24	A"	672	660	0.00
25	A"	611	600	9.55
26	A"	313	307	11.65
27	A"	149	146	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17154.6 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 16845.9 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 LSDA/3-21G*

A	B	C
0.26907	0.06875	0.05476

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.572	-0.901
C2	-0.471	-1.801
C3	-1.672	-1.140
C4	0.000	0.366
C5	-1.371	0.248
C6	0.815	1.546
O7	2.048	1.601
H8	-0.196	-2.851
H9	-2.657	-1.595
H10	-2.078	1.074
H11	0.158	2.458

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3773	2.2563	1.3906	2.2573	2.4591	2.9053	2.0954	3.3032	3.3051	3.3847
C2	1.3773		1.3708	2.2176	2.2379	3.5851	4.2331	1.0851	2.1963	3.2935	4.3049
C3	2.2563	1.3708		2.2497	1.4200	3.6596	4.6203	2.2592	1.0859	2.2506	4.0358
C4	1.3906	2.2176	2.2497		1.3757	1.4337	2.3917	3.2228	3.3026	2.1949	2.0977
C5	2.2573	2.2379	1.4200	1.3757		2.5416	3.6768	3.3138	2.2476	1.0872	2.6867
C6	2.4591	3.5851	3.6596	1.4337	2.5416		1.2346	4.5112	4.6818	2.9306	1.1242
O7	2.9053	4.2331	4.6203	2.3917	3.6768	1.2346		4.9856	5.6882	4.1593	2.0757
H8	2.0954	1.0851	2.2592	3.2228	3.3138	4.5112	4.9856		2.7631	4.3524	5.3204
H9	3.3032	2.1963	1.0859	3.3026	2.2476	4.6818	5.6882	2.7631		2.7311	4.9344
H10	3.3051	3.2935	2.2506	2.1949	1.0872	2.9306	4.1593	4.3524	2.7311		2.6288
H11	3.3847	4.3049	4.0358	2.0977	2.6867	1.1242	2.0757	5.3204	4.9344	2.6288

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.378	O1	C2	H8	116.125
O1	C4	C5	109.374	O1	C4	C6	121.071
C2	O1	C4	106.481	C2	C3	C5	106.610
C2	C3	H9	126.377	C3	C2	H8	133.497
C3	C5	C4	107.156	C3	C5	H10	127.206
C4	C5	H10	125.638	C4	C6	O7	127.201
C4	C6	H11	109.592	C5	C3	H9	127.013
C5	C4	C6	129.555	O7	C6	H11	123.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.416
2	C	0.048
3	C	-0.262
4	C	0.187
5	C	-0.212
6	C	0.157
7	O	-0.381
8	H	0.256
9	H	0.227
10	H	0.229
11	H	0.166

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

	x	y	z	Total
	-3.794	-1.607	0.000	4.120
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.306	-2.937	0.000
y	-2.937	-34.111	0.000
z	0.000	0.000	-41.481

Traceless
	x	y	z
x	-4.509	-2.937	0.000
y	-2.937	7.782	0.000
z	0.000	0.000	-3.273

Polar
3z²-r²	-6.545
x²-y²	-8.194
xy	-2.937
xz	0.000
yz	0.000

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

	x	y	z
x	9.681	1.965	0.000
y	1.965	10.317	0.000
z	0.000	0.000	2.460

<r²> (average value of r²) Å²

<r²>	193.148
(<r²>)^1/2	13.898

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-339.626584
Energy at 298.15K	-339.631401
Nuclear repulsion energy	269.371165

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3193	1.70
2	A'	3234	3175	6.99
3	A'	3220	3162	0.08
4	A'	2836	2785	105.92
5	A'	1704	1673	131.27
6	A'	1583	1554	48.32
7	A'	1461	1435	71.48
8	A'	1417	1391	4.48
9	A'	1366	1342	12.83
10	A'	1258	1236	19.07
11	A'	1215	1193	6.33
12	A'	1150	1130	4.09
13	A'	1082	1062	18.92
14	A'	1025	1007	32.35
15	A'	935	918	5.72
16	A'	901	885	3.63
17	A'	754	740	55.32
18	A'	494	485	0.75
19	A'	168	165	7.15
20	A"	1055	1036	0.54
21	A"	908	892	0.58
22	A"	848	833	10.90
23	A"	761	747	76.69
24	A"	664	652	0.46
25	A"	614	603	14.62
26	A"	288	283	14.31
27	A"	173	170	0.36

Unscaled Zero Point Vibrational Energy (zpe) 17182.7 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 16873.4 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 LSDA/3-21G*

A	B	C
0.26995	0.06806	0.05435

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.301	-0.184
C2	1.195	-1.559
C3	-0.125	-1.933
C4	0.000	0.308
C5	-0.890	-0.737
C6	-0.212	1.723
O7	-1.328	2.258
H8	2.129	-2.111
H9	-0.503	-2.951
H10	-1.971	-0.629
H11	0.753	2.292

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3793	2.2566	1.3908	2.2593	2.4341	3.5878	2.0975	3.3032	3.3019	2.5358
C2	1.3793		1.3718	2.2169	2.2410	3.5711	4.5753	1.0850	2.1955	3.2995	3.8764
C3	2.2566	1.3718		2.2446	1.4198	3.6572	4.3599	2.2611	1.0861	2.2598	4.3151
C4	1.3908	2.2169	2.2446		1.3725	1.4308	2.3588	3.2226	3.2979	2.1825	2.1218
C5	2.2593	2.2410	1.4198	1.3725		2.5518	3.0263	3.3169	2.2479	1.0864	3.4455
C6	2.4341	3.5711	3.6572	1.4308	2.5518		1.2377	4.4922	4.6835	2.9376	1.1197
O7	3.5878	4.5753	4.3599	2.3588	3.0263	1.2377		5.5710	5.2738	2.9577	2.0812
H8	2.0975	1.0850	2.2611	3.2226	3.3169	4.4922	5.5710		2.7628	4.3594	4.6129
H9	3.3032	2.1955	1.0861	3.2979	2.2479	4.6835	5.2738	2.7628		2.7470	5.3914
H10	3.3019	3.2995	2.2598	2.1825	1.0864	2.9376	2.9577	4.3594	2.7470		3.9941
H11	2.5358	3.8764	4.3151	2.1218	3.4455	1.1197	2.0812	4.6129	5.3914	3.9941

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.217	O1	C2	H8	116.167
O1	C4	C5	109.692	O1	C4	C6	119.231
C2	O1	C4	106.319	C2	C3	C5	106.780
C2	C3	H9	126.174	C3	C2	H8	133.617
C3	C5	C4	106.993	C3	C5	H10	128.266
C4	C5	H10	124.741	C4	C6	O7	124.088
C4	C6	H11	112.014	C5	C3	H9	127.046
C5	C4	C6	131.077	O7	C6	H11	123.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.429
2	C	0.044
3	C	-0.264
4	C	0.181
5	C	-0.190
6	C	0.144
7	O	-0.385
8	H	0.255
9	H	0.226
10	H	0.240
11	H	0.179

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

	x	y	z	Total
	1.390	-3.229	0.000	3.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.595	2.963	0.000
y	2.963	-38.410	0.000
z	0.000	0.000	-41.439

Traceless
	x	y	z
x	1.330	2.963	0.000
y	2.963	1.606	0.000
z	0.000	0.000	-2.936

Polar
3z²-r²	-5.872
x²-y²	-0.184
xy	2.963
xz	0.000
yz	0.000

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

	x	y	z
x	8.340	-1.386	0.000
y	-1.386	11.570	0.000
z	0.000	0.000	2.447

<r²> (average value of r²) Å²

<r²>	193.732
(<r²>)^1/2	13.919

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: LSDA/3-21G*

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: LSDA/3-21G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)