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 B1B95/STO-3G

	hartrees
Energy at 0K	-338.816423
Energy at 298.15K	-338.820821
HF Energy	-338.816423
Nuclear repulsion energy	266.438555

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 B1B95/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	3149	26.64	87.52	0.12	0.22
2	A'	3544	3130	20.67	25.02	0.75	0.86
3	A'	3524	3112	18.98	56.72	0.61	0.76
4	A'	3234	2856	31.59	55.88	0.40	0.57
5	A'	1837	1622	69.73	75.01	0.28	0.43
6	A'	1726	1524	0.80	0.87	0.58	0.73
7	A'	1602	1414	29.12	66.18	0.35	0.52
8	A'	1531	1352	36.07	65.96	0.42	0.59
9	A'	1463	1291	2.56	9.60	0.21	0.35
10	A'	1396	1233	26.06	5.04	0.39	0.57
11	A'	1329	1174	21.17	12.75	0.33	0.50
12	A'	1237	1093	2.96	3.18	0.53	0.69
13	A'	1177	1039	4.08	9.28	0.48	0.65
14	A'	1105	976	16.96	4.91	0.47	0.64
15	A'	981	866	5.75	4.52	0.10	0.19
16	A'	926	818	4.21	5.94	0.70	0.82
17	A'	766	676	40.83	1.64	0.69	0.82
18	A'	502	443	1.05	4.25	0.36	0.53
19	A'	183	162	1.70	0.90	0.65	0.79
20	A"	975	861	1.59	5.61	0.75	0.86
21	A"	954	842	0.02	0.52	0.75	0.86
22	A"	884	780	2.84	0.98	0.75	0.86
23	A"	801	708	27.32	1.23	0.75	0.86
24	A"	644	569	0.67	0.51	0.75	0.86
25	A"	624	551	0.94	1.31	0.75	0.86
26	A"	267	236	4.78	0.54	0.75	0.86
27	A"	125	110	0.90	1.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18451.4 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 16292.6 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 B1B95/STO-3G

A	B	C
0.26351	0.06707	0.05346

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.492	-0.942
C2	-0.639	-1.749
C3	-1.791	-1.002
C4	0.000	0.375
C5	-1.381	0.367
C6	0.986	1.502
O7	2.231	1.380
H8	-0.457	-2.828
H9	-2.811	-1.384
H10	-2.027	1.246
H11	0.469	2.498

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3892	2.2830	1.4054	2.2847	2.4934	2.9010	2.1118	3.3325	3.3359	3.4395
C2	1.3892		1.3727	2.2180	2.2424	3.6346	4.2458	1.0945	2.2029	3.3010	4.3888
C3	2.2830	1.3727		2.2589	1.4289	3.7390	4.6740	2.2613	1.0899	2.2604	4.1656
C4	1.4054	2.2180	2.2589		1.3813	1.4975	2.4467	3.2357	3.3163	2.2061	2.1739
C5	2.2847	2.2424	1.4289	1.3813		2.6252	3.7514	3.3262	2.2608	1.0907	2.8217
C6	2.4934	3.6346	3.7390	1.4975	2.6252		1.2509	4.5646	4.7696	3.0235	1.1219
O7	2.9010	4.2458	4.6740	2.4467	3.7514	1.2509		4.9936	5.7501	4.2597	2.0867
H8	2.1118	1.0945	2.2613	3.2357	3.3262	4.5646	4.9936		2.7619	4.3663	5.4059
H9	3.3325	2.2029	1.0899	3.3163	2.2608	4.7696	5.7501	2.7619		2.7446	5.0819
H10	3.3359	3.3010	2.2604	2.2061	1.0907	3.0235	4.2597	4.3663	2.7446		2.7917
H11	3.4395	4.3888	4.1656	2.1739	2.8217	1.1219	2.0867	5.4059	5.0819	2.7917

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.502	O1	C2	H8	115.970
O1	C4	C5	110.141	O1	C4	C6	118.358
C2	O1	C4	105.057	C2	C3	C5	106.317
C2	C3	H9	126.514	C3	C2	H8	132.527
C3	C5	C4	106.982	C3	C5	H10	127.057
C4	C5	H10	125.960	C4	C6	O7	125.570
C4	C6	H11	111.374	C5	C3	H9	127.169
C5	C4	C6	131.501	O7	C6	H11	123.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.120
2	C	0.011
3	C	-0.116
4	C	0.057
5	C	-0.107
6	C	0.074
7	O	-0.166
8	H	0.106
9	H	0.096
10	H	0.096
11	H	0.070

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

	x	y	z	Total
	-2.290	-0.447	0.000	2.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.465	-1.347	0.000
y	-1.347	-32.092	0.000
z	0.000	0.000	-36.821

Traceless
	x	y	z
x	-5.008	-1.347	0.000
y	-1.347	6.051	0.000
z	0.000	0.000	-1.043

Polar
3z²-r²	-2.086
x²-y²	-7.373
xy	-1.347
xz	0.000
yz	0.000

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

	x	y	z
x	7.138	1.484	0.000
y	1.484	6.734	0.000
z	0.000	0.000	1.072

<r²> (average value of r²) Å²

<r²>	195.322
(<r²>)^1/2	13.976

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-338.817013
Energy at 298.15K	-338.821410
HF Energy	-338.817013
Nuclear repulsion energy	265.623839

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 B1B95/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	3149	25.90	85.11	0.12	0.22
2	A'	3546	3131	21.51	23.71	0.73	0.85
3	A'	3524	3112	20.90	56.87	0.61	0.76
4	A'	3233	2855	31.99	58.87	0.40	0.57
5	A'	1836	1621	48.57	50.35	0.28	0.44
6	A'	1731	1529	12.68	6.88	0.31	0.47
7	A'	1597	1410	69.57	111.54	0.31	0.48
8	A'	1536	1356	23.86	57.71	0.46	0.63
9	A'	1474	1302	19.36	9.90	0.65	0.79
10	A'	1370	1210	3.55	3.25	0.66	0.80
11	A'	1322	1167	22.73	6.88	0.15	0.27
12	A'	1225	1082	1.87	2.09	0.50	0.67
13	A'	1181	1043	9.54	11.34	0.47	0.64
14	A'	1098	970	13.26	3.03	0.33	0.49
15	A'	1000	883	4.26	4.57	0.13	0.23
16	A'	926	818	2.62	5.53	0.73	0.85
17	A'	759	671	45.79	2.62	0.72	0.84
18	A'	493	435	0.42	4.14	0.38	0.56
19	A'	190	168	2.02	0.29	0.45	0.62
20	A"	977	863	1.80	5.00	0.75	0.86
21	A"	956	844	0.02	0.65	0.75	0.86
22	A"	889	785	3.22	1.75	0.75	0.86
23	A"	800	707	26.84	1.28	0.75	0.86
24	A"	644	569	1.23	0.13	0.75	0.86
25	A"	619	547	1.05	1.16	0.75	0.86
26	A"	249	220	5.33	1.35	0.75	0.86
27	A"	139	123	1.89	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18441.1 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 16283.5 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 B1B95/STO-3G

A	B	C
0.26563	0.06518	0.05234

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.285	-0.290
C2	1.068	-1.663
C3	-0.271	-1.960
C4	0.000	0.282
C5	-0.962	-0.709
C6	-0.067	1.778
O7	-1.130	2.438
H8	1.966	-2.290
H9	-0.714	-2.957
H10	-2.041	-0.549
H11	0.950	2.252

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3893	2.2826	1.4062	2.2853	2.4710	3.6433	2.1121	3.3321	3.3358	2.5648
C2	1.3893		1.3725	2.2186	2.2434	3.6233	4.6527	1.0944	2.2026	3.3031	3.9171
C3	2.2826	1.3725		2.2584	1.4296	3.7440	4.4812	2.2610	1.0900	2.2637	4.3864
C4	1.4062	2.2186	2.2584		1.3808	1.4979	2.4344	3.2365	3.3159	2.2037	2.1878
C5	2.2853	2.2434	1.4296	1.3808		2.6429	3.1510	3.3271	2.2613	1.0909	3.5249
C6	2.4710	3.6233	3.7440	1.4979	2.6429		1.2510	4.5474	4.7784	3.0514	1.1223
O7	3.6433	4.6527	4.4812	2.4344	3.1510	1.2510		5.6508	5.4102	3.1224	2.0883
H8	2.1121	1.0944	2.2610	3.2365	3.3271	4.5474	5.6508		2.7614	4.3685	4.6544
H9	3.3321	2.2026	1.0900	3.3159	2.2613	4.7784	5.4102	2.7614		2.7490	5.4683
H10	3.3358	3.3031	2.2637	2.2037	1.0909	3.0514	3.1224	4.3685	2.7490		4.0981
H11	2.5648	3.9171	4.3864	2.1878	3.5249	1.1223	2.0883	4.6544	5.4683	4.0981

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.478	O1	C2	H8	116.000
O1	C4	C5	110.166	O1	C4	C6	116.578
C2	O1	C4	105.051	C2	C3	C5	106.362
C2	C3	H9	126.494	C3	C2	H8	132.521
C3	C5	C4	106.942	C3	C5	H10	127.317
C4	C5	H10	125.741	C4	C6	O7	124.400
C4	C6	H11	112.436	C5	C3	H9	127.144
C5	C4	C6	133.256	O7	C6	H11	123.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.128
2	C	0.010
3	C	-0.115
4	C	0.056
5	C	-0.103
6	C	0.074
7	O	-0.169
8	H	0.105
9	H	0.096
10	H	0.102
11	H	0.072

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

	x	y	z	Total
	0.976	-1.788	0.000	2.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.734	2.151	0.000
y	2.151	-36.393	0.000
z	0.000	0.000	-36.815

Traceless
	x	y	z
x	0.870	2.151	0.000
y	2.151	-0.118	0.000
z	0.000	0.000	-0.751

Polar
3z²-r²	-1.503
x²-y²	0.659
xy	2.151
xz	0.000
yz	0.000

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

	x	y	z
x	5.564	-0.957	0.000
y	-0.957	8.261	0.000
z	0.000	0.000	1.069

<r²> (average value of r²) Å²

<r²>	198.094
(<r²>)^1/2	14.075

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/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: B1B95/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)