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	-343.104582
Energy at 298.15K	-343.109479
Nuclear repulsion energy	269.196537

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'	3352	3210	0.05
2	A'	3318	3177	0.70
3	A'	3302	3162	1.30
4	A'	2991	2864	101.00
5	A'	1720	1647	263.28
6	A'	1617	1549	3.13
7	A'	1518	1454	55.50
8	A'	1443	1382	30.16
9	A'	1410	1351	2.20
10	A'	1310	1254	35.13
11	A'	1268	1214	1.34
12	A'	1187	1137	5.66
13	A'	1102	1056	5.49
14	A'	1073	1028	35.28
15	A'	934	894	20.40
16	A'	910	872	11.19
17	A'	764	732	61.37
18	A'	509	487	1.62
19	A'	206	197	4.78
20	A"	1029	985	1.04
21	A"	940	900	0.15
22	A"	872	835	9.22
23	A"	795	762	75.78
24	A"	656	629	0.55
25	A"	614	588	9.06
26	A"	295	282	15.09
27	A"	142	136	1.32

Unscaled Zero Point Vibrational Energy (zpe) 17637.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16891.0 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 B3PW91/6-31G

A	B	C
0.26799	0.06875	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	0.522	-0.908
C2	-0.548	-1.774
C3	-1.725	-1.073
C4	0.000	0.385
C5	-1.376	0.311
C6	0.893	1.519
O7	2.133	1.466
H8	-0.304	-2.822
H9	-2.719	-1.490
H10	-2.055	1.150
H11	0.368	2.491

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3767	2.2539	1.3943	2.2560	2.4556	2.8687	2.0850	3.2938	3.2982	3.4022
C2	1.3767		1.3707	2.2271	2.2434	3.5949	4.2052	1.0761	2.1902	3.2897	4.3620
C3	2.2539	1.3707		2.2586	1.4272	3.6848	4.6187	2.2540	1.0782	2.2473	4.1331
C4	1.3943	2.2271	2.2586		1.3779	1.4442	2.3914	3.2212	3.3032	2.1927	2.1380
C5	2.2560	2.2434	1.4272	1.3779		2.5710	3.6941	3.3114	2.2472	1.0794	2.7917
C6	2.4556	3.5949	3.6848	1.4442	2.5710		1.2406	4.5037	4.7023	2.9712	1.1041
O7	2.8687	4.2052	4.6187	2.3914	3.6941	1.2406		4.9323	5.6821	4.1995	2.0404
H8	2.0850	1.0761	2.2540	3.2212	3.3114	4.5037	4.9323		2.7582	4.3410	5.3552
H9	3.2938	2.1902	1.0782	3.3032	2.2472	4.7023	5.6821	2.7582		2.7230	5.0382
H10	3.2982	3.2897	2.2473	2.1927	1.0794	2.9712	4.1995	4.3410	2.7230		2.7691
H11	3.4022	4.3620	4.1331	2.1380	2.7917	1.1041	2.0404	5.3552	5.0382	2.7691

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.247	O1	C2	H8	115.897
O1	C4	C5	108.940	O1	C4	C6	119.776
C2	O1	C4	106.974	C2	C3	C5	106.596
C2	C3	H9	126.442	C3	C2	H8	133.856
C3	C5	C4	107.242	C3	C5	H10	126.861
C4	C5	H10	125.897	C4	C6	O7	125.752
C4	C6	H11	113.390	C5	C3	H9	126.962
C5	C4	C6	131.284	O7	C6	H11	120.858

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.483
2	C	0.114
3	C	-0.227
4	C	0.200
5	C	-0.140
6	C	0.172
7	O	-0.396
8	H	0.217
9	H	0.196
10	H	0.203
11	H	0.144

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

	x	y	z	Total
	-4.695	-1.164	0.000	4.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.534	-2.850	0.000
y	-2.850	-33.155	0.000
z	0.000	0.000	-40.872

Traceless
	x	y	z
x	-7.521	-2.850	0.000
y	-2.850	9.548	0.000
z	0.000	0.000	-2.027

Polar
3z²-r²	-4.055
x²-y²	-11.379
xy	-2.850
xz	0.000
yz	0.000

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

	x	y	z
x	10.604	2.002	0.000
y	2.002	10.219	0.000
z	0.000	0.000	2.977

<r²> (average value of r²) Å²

<r²>	193.527
(<r²>)^1/2	13.911

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-343.107633
Energy at 298.15K	-343.112518
Nuclear repulsion energy	268.473696

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'	3351	3210	0.01
2	A'	3325	3184	1.25
3	A'	3308	3168	1.16
4	A'	3026	2898	84.72
5	A'	1703	1631	214.24
6	A'	1636	1567	52.04
7	A'	1516	1452	100.63
8	A'	1447	1386	6.60
9	A'	1410	1351	17.96
10	A'	1293	1238	26.38
11	A'	1234	1181	5.00
12	A'	1183	1133	5.80
13	A'	1102	1056	18.43
14	A'	1063	1018	30.06
15	A'	956	916	7.63
16	A'	911	872	5.91
17	A'	764	732	70.44
18	A'	497	476	2.02
19	A'	205	196	7.75
20	A"	1029	986	0.70
21	A"	947	907	0.39
22	A"	881	844	10.80
23	A"	793	759	70.98
24	A"	646	619	0.11
25	A"	615	589	13.91
26	A"	269	257	18.15
27	A"	162	155	3.50

Unscaled Zero Point Vibrational Energy (zpe) 17635.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16889.6 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
0.27066	0.06707	0.05375

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	1.261	-0.304
C2	1.050	-1.666
C3	-0.295	-1.934
C4	0.000	0.302
C5	-0.968	-0.675
C6	-0.035	1.745
O7	-1.088	2.406
H8	1.933	-2.280
H9	-0.750	-2.911
H10	-2.032	-0.499
H11	0.953	2.234

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3776	2.2526	1.3990	2.2596	2.4246	3.5865	2.0871	3.2922	3.2986	2.5568
C2	1.3776		1.3713	2.2307	2.2481	3.5793	4.5992	1.0760	2.1889	3.2956	3.9008
C3	2.2526	1.3713		2.2554	1.4271	3.6881	4.4119	2.2550	1.0784	2.2531	4.3501
C4	1.3990	2.2307	2.2554		1.3761	1.4433	2.3686	3.2260	3.3000	2.1845	2.1536
C5	2.2596	2.2481	1.4271	1.3761		2.5946	3.0842	3.3158	2.2465	1.0784	3.4862
C6	2.4246	3.5793	3.6881	1.4433	2.5946		1.2435	4.4807	4.7112	3.0045	1.1015
O7	3.5865	4.5992	4.4119	2.3686	3.0842	1.2435		5.5759	5.3284	3.0550	2.0478
H8	2.0871	1.0760	2.2550	3.2260	3.3158	4.4807	5.5759		2.7566	4.3472	4.6192
H9	3.2922	2.1889	1.0784	3.3000	2.2465	4.7112	5.3284	2.7566		2.7319	5.4195
H10	3.2986	3.2956	2.2531	2.1845	1.0784	3.0045	3.0550	4.3472	2.7319		4.0469
H11	2.5568	3.9008	4.3501	2.1536	3.4862	1.1015	2.0478	4.6192	5.4195	4.0469

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.062	O1	C2	H8	116.018
O1	C4	C5	109.018	O1	C4	C6	117.074
C2	O1	C4	106.905	C2	C3	C5	106.892
C2	C3	H9	126.227	C3	C2	H8	133.920
C3	C5	C4	107.124	C3	C5	H10	127.575
C4	C5	H10	125.301	C4	C6	O7	123.490
C4	C6	H11	114.954	C5	C3	H9	126.880
C5	C4	C6	133.908	O7	C6	H11	121.556

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.508
2	C	0.113
3	C	-0.229
4	C	0.184
5	C	-0.114
6	C	0.174
7	O	-0.408
8	H	0.216
9	H	0.196
10	H	0.217
11	H	0.160

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

	x	y	z	Total
	1.245	-3.769	0.000	3.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.970	4.304	0.000
y	4.304	-39.929	0.000
z	0.000	0.000	-40.833

Traceless
	x	y	z
x	1.411	4.304	0.000
y	4.304	-0.028	0.000
z	0.000	0.000	-1.383

Polar
3z²-r²	-2.766
x²-y²	0.959
xy	4.304
xz	0.000
yz	0.000

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

	x	y	z
x	8.527	-1.204	0.000
y	-1.204	12.212	0.000
z	0.000	0.000	2.965

<r²> (average value of r²) Å²

<r²>	195.839
(<r²>)^1/2	13.994

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)