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 B1B95/3-21G

	hartrees
Energy at 0K	-341.309696
Energy at 298.15K	-341.314630
HF Energy	-341.309696
Nuclear repulsion energy	269.757311

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 B1B95/3-21G

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'	3355	3210	0.28	120.27	0.13	0.23
2	A'	3328	3184	0.98	52.84	0.39	0.56
3	A'	3314	3171	0.55	64.85	0.69	0.82
4	A'	2960	2831	102.18	110.98	0.31	0.48
5	A'	1745	1669	195.70	113.81	0.33	0.49
6	A'	1610	1541	2.41	6.93	0.41	0.58
7	A'	1505	1440	35.08	80.58	0.38	0.55
8	A'	1447	1384	39.06	58.41	0.26	0.42
9	A'	1415	1354	4.79	7.60	0.59	0.74
10	A'	1290	1235	36.26	3.75	0.62	0.77
11	A'	1268	1213	2.01	7.80	0.63	0.77
12	A'	1183	1131	5.78	7.10	0.18	0.31
13	A'	1095	1048	4.37	8.29	0.50	0.66
14	A'	1068	1021	33.15	3.40	0.51	0.68
15	A'	935	894	10.41	6.34	0.21	0.35
16	A'	915	875	19.30	8.05	0.51	0.68
17	A'	761	728	64.21	1.59	0.58	0.73
18	A'	500	479	1.06	7.98	0.33	0.50
19	A'	186	178	3.45	1.23	0.66	0.80
20	A"	1077	1030	0.50	7.75	0.75	0.86
21	A"	954	912	0.27	1.32	0.75	0.86
22	A"	892	854	8.83	0.08	0.75	0.86
23	A"	806	771	83.60	0.71	0.75	0.86
24	A"	677	648	0.03	3.48	0.75	0.86
25	A"	624	597	9.35	0.64	0.75	0.86
26	A"	307	293	14.86	0.72	0.75	0.86
27	A"	150	143	0.39	1.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17682.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16916.5 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 B1B95/3-21G

A	B	C
0.27030	0.06871	0.05478

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.551	-0.908
C2	-0.509	-1.792
C3	-1.692	-1.113
C4	0.000	0.369
C5	-1.365	0.276
C6	0.850	1.538
O7	2.079	1.552
H8	-0.254	-2.834
H9	-2.676	-1.544
H10	-2.054	1.102
H11	0.245	2.461

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3804	2.2522	1.3912	2.2520	2.4645	2.8961	2.0871	3.2885	3.2896	3.3830
C2	1.3804		1.3642	2.2210	2.2383	3.5971	4.2289	1.0725	2.1807	3.2802	4.3196
C3	2.2522	1.3642		2.2495	1.4267	3.6726	4.6177	2.2432	1.0739	2.2435	4.0648
C4	1.3912	2.2210	2.2495		1.3681	1.4449	2.3918	3.2134	3.2894	2.1802	2.1058
C5	2.2520	2.2383	1.4267	1.3681		2.5490	3.6728	3.3024	2.2427	1.0752	2.7138
C6	2.4645	3.5971	3.6726	1.4449	2.5490		1.2295	4.5092	4.6826	2.9360	1.1035
O7	2.8961	4.2289	4.6177	2.3918	3.6728	1.2295		4.9676	5.6738	4.1573	2.0474
H8	2.0871	1.0725	2.2432	3.2134	3.3024	4.5092	4.9676		2.7443	4.3275	5.3183
H9	3.2885	2.1807	1.0739	3.2894	2.2427	4.6826	5.6738	2.7443		2.7174	4.9565
H10	3.2896	3.2802	2.2435	2.1802	1.0752	2.9360	4.1573	4.3275	2.7174		2.6702
H11	3.3830	4.3196	4.0648	2.1058	2.7138	1.1035	2.0474	5.3183	4.9565	2.6702

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.286	O1	C2	H8	116.046
O1	C4	C5	109.398	O1	C4	C6	120.660
C2	O1	C4	106.515	C2	C3	C5	106.618
C2	C3	H9	126.457	C3	C2	H8	133.668
C3	C5	C4	107.183	C3	C5	H10	126.900
C4	C5	H10	125.917	C4	C6	O7	126.660
C4	C6	H11	110.727	C5	C3	H9	126.925
C5	C4	C6	129.941	O7	C6	H11	122.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.491
2	C	0.088
3	C	-0.282
4	C	0.195
5	C	-0.226
6	C	0.238
7	O	-0.433
8	H	0.260
9	H	0.233
10	H	0.236
11	H	0.182

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

	x	y	z	Total
	-3.978	-1.212	0.000	4.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.998	-2.760	0.000
y	-2.760	-33.410	0.000
z	0.000	0.000	-41.454

Traceless
	x	y	z
x	-5.566	-2.760	0.000
y	-2.760	8.816	0.000
z	0.000	0.000	-3.250

Polar
3z²-r²	-6.501
x²-y²	-9.588
xy	-2.760
xz	0.000
yz	0.000

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

	x	y	z
x	9.593	1.797	0.000
y	1.797	9.672	0.000
z	0.000	0.000	2.400

<r²> (average value of r²) Å²

<r²>	193.018
(<r²>)^1/2	13.893

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-341.313228
Energy at 298.15K	-341.318162
HF Energy	-341.313228
Nuclear repulsion energy	269.442116

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 B1B95/3-21G

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'	3356	3210	0.24	124.95	0.13	0.23
2	A'	3335	3190	2.54	30.39	0.30	0.46
3	A'	3320	3176	0.36	75.61	0.72	0.84
4	A'	3003	2873	94.86	122.56	0.32	0.49
5	A'	1739	1664	142.86	73.49	0.35	0.52
6	A'	1624	1554	50.67	36.99	0.33	0.50
7	A'	1497	1433	93.14	154.88	0.32	0.48
8	A'	1461	1398	1.27	5.01	0.67	0.80
9	A'	1406	1345	11.60	16.31	0.52	0.69
10	A'	1278	1223	29.86	5.14	0.74	0.85
11	A'	1247	1193	6.27	0.70	0.75	0.85
12	A'	1179	1128	6.12	9.90	0.16	0.27
13	A'	1094	1046	15.83	9.48	0.57	0.72
14	A'	1055	1009	28.32	1.41	0.42	0.60
15	A'	955	914	7.26	5.81	0.12	0.22
16	A'	918	878	4.96	7.34	0.72	0.84
17	A'	765	732	72.90	2.20	0.68	0.81
18	A'	496	474	0.85	7.04	0.37	0.54
19	A'	180	172	7.06	0.34	0.43	0.60
20	A"	1087	1040	0.39	8.69	0.75	0.86
21	A"	960	918	0.62	1.74	0.75	0.86
22	A"	903	864	10.09	0.36	0.75	0.86
23	A"	805	770	78.41	0.85	0.75	0.86
24	A"	670	641	0.33	0.75	0.75	0.86
25	A"	624	597	14.05	1.35	0.75	0.86
26	A"	285	273	18.35	2.03	0.75	0.86
27	A"	172	165	1.27	1.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17706.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16939.8 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 B1B95/3-21G

A	B	C
0.27215	0.06766	0.05419

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.291	-0.220
C2	1.153	-1.595
C3	-0.169	-1.936
C4	0.000	0.303
C5	-0.909	-0.716
C6	-0.167	1.736
O7	-1.261	2.302
H8	2.064	-2.160
H9	-0.568	-2.933
H10	-1.976	-0.593
H11	0.793	2.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3825	2.2527	1.3925	2.2547	2.4389	3.5877	2.0891	3.2887	3.2880	2.5436
C2	1.3825		1.3646	2.2208	2.2413	3.5830	4.5845	1.0725	2.1793	3.2853	3.8866
C3	2.2527	1.3646		2.2450	1.4269	3.6717	4.3765	2.2443	1.0741	2.2514	4.3187
C4	1.3925	2.2208	2.2450		1.3652	1.4427	2.3638	3.2138	3.2853	2.1697	2.1251
C5	2.2547	2.2413	1.4269	1.3652		2.5616	3.0385	3.3055	2.2432	1.0742	3.4405
C6	2.4389	3.5830	3.6717	1.4427	2.5616		1.2323	4.4897	4.6861	2.9493	1.1002
O7	3.5877	4.5845	4.3765	2.3638	3.0385	1.2323		5.5653	5.2809	2.9823	2.0539
H8	2.0891	1.0725	2.2443	3.2138	3.3055	4.4897	5.5653		2.7432	4.3336	4.6136
H9	3.2887	2.1793	1.0741	3.2853	2.2432	4.6861	5.2809	2.7432		2.7309	5.3823
H10	3.2880	3.2853	2.2514	2.1697	1.0742	2.9493	2.9823	4.3336	2.7309		3.9861
H11	2.5436	3.8866	4.3187	2.1251	3.4405	1.1002	2.0539	4.6136	5.3823	3.9861

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.174	O1	C2	H8	116.064
O1	C4	C5	109.693	O1	C4	C6	118.678
C2	O1	C4	106.319	C2	C3	C5	106.794
C2	C3	H9	126.258	C3	C2	H8	133.762
C3	C5	C4	107.021	C3	C5	H10	127.797
C4	C5	H10	125.182	C4	C6	O7	123.991
C4	C6	H11	112.684	C5	C3	H9	126.949
C5	C4	C6	131.630	O7	C6	H11	123.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.508
2	C	0.084
3	C	-0.284
4	C	0.188
5	C	-0.200
6	C	0.221
7	O	-0.441
8	H	0.259
9	H	0.233
10	H	0.249
11	H	0.198

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

	x	y	z	Total
	1.315	-3.143	0.000	3.407
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.808	3.372	0.000
y	3.372	-38.399	0.000
z	0.000	0.000	-41.410

Traceless
	x	y	z
x	1.097	3.372	0.000
y	3.372	1.710	0.000
z	0.000	0.000	-2.806

Polar
3z²-r²	-5.613
x²-y²	-0.409
xy	3.372
xz	0.000
yz	0.000

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

	x	y	z
x	8.094	-1.222	0.000
y	-1.222	11.051	0.000
z	0.000	0.000	2.389

<r²> (average value of r²) Å²

<r²>	194.168
(<r²>)^1/2	13.934

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)