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 B3PW91/6-31G**

	hartrees
Energy at 0K	-343.220163
Energy at 298.15K	-343.225013
Nuclear repulsion energy	271.738701

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3168	0.17
2	A'	3286	3149	0.11
3	A'	3274	3138	1.12
4	A'	2923	2801	112.23
5	A'	1807	1732	306.66
6	A'	1627	1559	7.46
7	A'	1528	1465	49.80
8	A'	1452	1391	38.15
9	A'	1407	1348	0.04
10	A'	1321	1266	47.29
11	A'	1259	1207	2.53
12	A'	1215	1165	6.66
13	A'	1124	1077	10.27
14	A'	1051	1007	40.77
15	A'	959	919	18.66
16	A'	898	860	10.74
17	A'	770	738	64.08
18	A'	503	482	1.04
19	A'	200	191	5.38
20	A"	1009	967	0.00
21	A"	898	860	1.00
22	A"	842	807	5.51
23	A"	781	748	56.45
24	A"	657	629	1.48
25	A"	609	584	6.90
26	A"	292	280	11.17
27	A"	137	131	1.39

Unscaled Zero Point Vibrational Energy (zpe) 17565.3 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 16834.6 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 B3PW91/6-31G**

A	B	C
0.27268	0.07004	0.05573

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.508	-0.896
C2	-0.541	-1.740
C3	-1.725	-1.057
C4	0.000	0.369
C5	-1.373	0.318
C6	0.910	1.502
O7	2.123	1.430
H8	-0.299	-2.792
H9	-2.716	-1.487
H10	-2.040	1.170
H11	0.379	2.480

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3460	2.2386	1.3633	2.2387	2.4321	2.8318	2.0606	3.2776	3.2798	3.3782
C2	1.3460		1.3669	2.1771	2.2198	3.5521	4.1405	1.0799	2.1899	3.2726	4.3186
C3	2.2386	1.3669		2.2380	1.4195	3.6734	4.5816	2.2462	1.0803	2.2484	4.1151
C4	1.3633	2.1771	2.2380		1.3738	1.4536	2.3734	3.1754	3.2895	2.1911	2.1444
C5	2.2387	2.2198	1.4195	1.3738		2.5718	3.6684	3.2907	2.2499	1.0813	2.7824
C6	2.4321	3.5521	3.6734	1.4536	2.5718		1.2152	4.4617	4.6994	2.9685	1.1119
O7	2.8318	4.1405	4.5816	2.3734	3.6684	1.2152		4.8675	5.6501	4.1709	2.0353
H8	2.0606	1.0799	2.2462	3.1754	3.2907	4.4617	4.8675		2.7472	4.3273	5.3153
H9	3.2776	2.1899	1.0803	3.2895	2.2499	4.6994	5.6501	2.7472		2.7409	5.0312
H10	3.2798	3.2726	2.2484	2.1911	1.0813	2.9685	4.1709	4.3273	2.7409		2.7510
H11	3.3782	4.3186	4.1151	2.1444	2.7824	1.1119	2.0353	5.3153	5.0312	2.7510

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.212	O1	C2	H8	115.866
O1	C4	C5	109.754	O1	C4	C6	119.367
C2	O1	C4	106.941	C2	C3	C5	105.611
C2	C3	H9	126.581	C3	C2	H8	132.922
C3	C5	C4	106.482	C3	C5	H10	127.561
C4	C5	H10	125.957	C4	C6	O7	125.335
C4	C6	H11	112.728	C5	C3	H9	127.808
C5	C4	C6	130.880	O7	C6	H11	121.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.417
2	C	0.137
3	C	-0.184
4	C	0.251
5	C	-0.154
6	C	0.235
7	O	-0.418
8	H	0.160
9	H	0.146
10	H	0.151
11	H	0.094

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

	x	y	z	Total
	-3.979	-1.184	0.000	4.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.031	-2.807	0.000
y	-2.807	-33.102	0.000
z	0.000	0.000	-40.309

Traceless
	x	y	z
x	-6.326	-2.807	0.000
y	-2.807	8.568	0.000
z	0.000	0.000	-2.243

Polar
3z²-r²	-4.485
x²-y²	-9.929
xy	-2.807
xz	0.000
yz	0.000

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

	x	y	z
x	10.553	1.954	0.000
y	1.954	10.438	0.000
z	0.000	0.000	3.374

<r²> (average value of r²) Å²

<r²>	190.159
(<r²>)^1/2	13.790

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-343.221718
Energy at 298.15K	-343.226551
Nuclear repulsion energy	270.932436

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3168	0.39
2	A'	3296	3158	0.37
3	A'	3279	3143	0.82
4	A'	2944	2822	105.60
5	A'	1801	1726	253.96
6	A'	1633	1565	53.84
7	A'	1519	1456	116.26
8	A'	1461	1401	2.01
9	A'	1413	1355	13.43
10	A'	1279	1226	28.98
11	A'	1257	1204	0.62
12	A'	1200	1150	12.76
13	A'	1129	1082	22.51
14	A'	1044	1001	38.53
15	A'	973	932	6.76
16	A'	897	860	7.38
17	A'	758	726	71.86
18	A'	499	478	0.99
19	A'	202	194	6.62
20	A"	1017	975	0.06
21	A"	906	868	1.35
22	A"	848	813	7.49
23	A"	778	746	51.98
24	A"	647	620	1.46
25	A"	610	585	9.85
26	A"	253	242	12.24
27	A"	161	154	2.64

Unscaled Zero Point Vibrational Energy (zpe) 17554.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 16824.5 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 B3PW91/6-31G**

A	B	C
0.27396	0.06838	0.05472

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.251	-0.266
C2	1.087	-1.603
C3	-0.240	-1.933
C4	0.000	0.289
C5	-0.948	-0.703
C6	-0.086	1.740
O7	-1.139	2.351
H8	1.992	-2.191
H9	-0.652	-2.932
H10	-2.016	-0.545
H11	0.898	2.255

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3468	2.2368	1.3685	2.2419	2.4104	3.5434	2.0627	3.2755	3.2793	2.5457
C2	1.3468		1.3676	2.1814	2.2245	3.5422	4.5365	1.0798	2.1887	3.2784	3.8624
C3	2.2368	1.3676		2.2346	1.4186	3.6761	4.3767	2.2476	1.0805	2.2539	4.3400
C4	1.3685	2.1814	2.2346		1.3720	1.4537	2.3553	3.1808	3.2860	2.1820	2.1617
C5	2.2419	2.2245	1.4186	1.3720		2.5908	3.0598	3.2951	2.2482	1.0802	3.4870
C6	2.4104	3.5422	3.6761	1.4537	2.5908		1.2171	4.4462	4.7060	2.9915	1.1104
O7	3.5434	4.5365	4.3767	2.3553	3.0598	1.2171		5.5161	5.3049	3.0259	2.0386
H8	2.0627	1.0798	2.2476	3.1808	3.2951	4.4462	5.5161		2.7463	4.3334	4.5787
H9	3.2755	2.1887	1.0805	3.2860	2.2482	4.7060	5.3049	2.7463		2.7492	5.4137
H10	3.2793	3.2784	2.2539	2.1820	1.0802	2.9915	3.0259	4.3334	2.7492		4.0417
H11	2.5457	3.8624	4.3400	2.1617	3.4870	1.1104	2.0386	4.5787	5.4137	4.0417

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.978	O1	C2	H8	115.999
O1	C4	C5	109.786	O1	C4	C6	117.290
C2	O1	C4	106.906	C2	C3	C5	105.940
C2	C3	H9	126.368	C3	C2	H8	133.023
C3	C5	C4	106.391	C3	C5	H10	128.331
C4	C5	H10	125.278	C4	C6	O7	123.499
C4	C6	H11	114.266	C5	C3	H9	127.691
C5	C4	C6	132.924	O7	C6	H11	122.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.437
2	C	0.132
3	C	-0.182
4	C	0.241
5	C	-0.135
6	C	0.231
7	O	-0.423
8	H	0.158
9	H	0.146
10	H	0.163
11	H	0.105

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

	x	y	z	Total
	1.479	-3.273	0.000	3.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.855	3.765	0.000
y	3.765	-39.140	0.000
z	0.000	0.000	-40.277

Traceless
	x	y	z
x	1.854	3.765	0.000
y	3.765	-0.074	0.000
z	0.000	0.000	-1.780

Polar
3z²-r²	-3.559
x²-y²	1.285
xy	3.765
xz	0.000
yz	0.000

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

	x	y	z
x	8.686	-1.137	0.000
y	-1.137	12.265	0.000
z	0.000	0.000	3.373

<r²> (average value of r²) Å²

<r²>	192.446
(<r²>)^1/2	13.872

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)