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 B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.472569
Energy at 298.15K	-343.477454
HF Energy	-343.472569
Nuclear repulsion energy	272.092547

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 B3LYP/6-311+G(3df,2p)

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'	3271	3164	0.01	151.65	0.12	0.22
2	A'	3252	3145	0.27	58.49	0.34	0.51
3	A'	3242	3135	1.00	77.44	0.69	0.82
4	A'	2896	2800	93.74	139.89	0.32	0.48
5	A'	1763	1705	384.97	170.71	0.33	0.49
6	A'	1599	1546	11.90	7.27	0.53	0.69
7	A'	1504	1454	42.69	105.78	0.23	0.37
8	A'	1431	1384	43.92	52.95	0.40	0.57
9	A'	1400	1353	0.80	30.34	0.12	0.22
10	A'	1289	1247	50.46	6.45	0.65	0.79
11	A'	1251	1210	1.51	12.75	0.26	0.42
12	A'	1187	1148	7.36	5.67	0.12	0.21
13	A'	1113	1076	8.14	14.61	0.21	0.34
14	A'	1043	1009	42.56	5.11	0.48	0.65
15	A'	948	917	18.57	8.32	0.08	0.15
16	A'	904	874	11.40	6.26	0.74	0.85
17	A'	767	742	67.47	1.55	0.67	0.80
18	A'	501	485	0.94	8.48	0.21	0.34
19	A'	206	200	5.82	0.94	0.67	0.80
20	A"	1010	977	0.08	1.11	0.75	0.86
21	A"	914	883	1.01	0.63	0.75	0.86
22	A"	857	828	4.42	1.32	0.75	0.86
23	A"	782	756	66.18	1.74	0.75	0.86
24	A"	657	635	0.29	0.91	0.75	0.86
25	A"	610	590	7.93	0.14	0.75	0.86
26	A"	295	285	13.66	0.39	0.75	0.86
27	A"	135	130	1.46	1.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17413.2 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 16838.6 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.27434	0.06999	0.05576

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.518	-0.896
C2	-0.523	-1.750
C3	-1.708	-1.078
C4	0.000	0.365
C5	-1.368	0.300
C6	0.889	1.513
O7	2.097	1.470
H8	-0.275	-2.797
H9	-2.691	-1.515
H10	-2.040	1.142
H11	0.344	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3470	2.2333	1.3636	2.2332	2.4374	2.8448	2.0597	3.2683	3.2702	3.3778
C2	1.3470		1.3620	2.1796	2.2176	3.5559	4.1521	1.0757	2.1807	3.2656	4.3156
C3	2.2333	1.3620		2.2361	1.4194	3.6683	4.5795	2.2380	1.0759	2.2445	4.1047
C4	1.3636	2.1796	2.2361		1.3695	1.4516	2.3705	3.1744	3.2828	2.1823	2.1396
C5	2.2332	2.2176	1.4194	1.3695		2.5622	3.6575	3.2843	2.2458	1.0769	2.7694
C6	2.4374	3.5559	3.6683	1.4516	2.5622		1.2090	4.4644	4.6886	2.9519	1.1078
O7	2.8448	4.1521	4.5795	2.3705	3.6575	1.2090		4.8822	5.6425	4.1498	2.0222
H8	2.0597	1.0757	2.2380	3.1744	3.2843	4.4644	4.8822		2.7358	4.3162	5.3104
H9	3.2683	2.1807	1.0759	3.2828	2.2458	4.6886	5.6425	2.7358		2.7351	5.0144
H10	3.2702	3.2656	2.2445	2.1823	1.0769	2.9519	4.1498	4.3162	2.7351		2.7318
H11	3.3778	4.3156	4.1047	2.1396	2.7694	1.1078	2.0222	5.3104	5.0144	2.7318

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.050	O1	C2	H8	116.009
O1	C4	C5	109.589	O1	C4	C6	119.911
C2	O1	C4	107.042	C2	C3	C5	105.728
C2	C3	H9	126.489	C3	C2	H8	132.940
C3	C5	C4	106.590	C3	C5	H10	127.564
C4	C5	H10	125.845	C4	C6	O7	125.737
C4	C6	H11	112.747	C5	C3	H9	127.783
C5	C4	C6	130.499	O7	C6	H11	121.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.668
2	C	0.194
3	C	-0.283
4	C	0.467
5	C	-0.178
6	C	0.425
7	O	-0.597
8	H	0.182
9	H	0.168
10	H	0.161
11	H	0.129

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

	x	y	z	Total
	-4.220	-1.264	0.000	4.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.832	-3.244	0.000
y	-3.244	-34.512	0.000
z	0.000	0.000	-41.466

Traceless
	x	y	z
x	-6.843	-3.244	0.000
y	-3.244	8.637	0.000
z	0.000	0.000	-1.794

Polar
3z²-r²	-3.588
x²-y²	-10.320
xy	-3.244
xz	0.000
yz	0.000

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

	x	y	z
x	12.061	2.214	0.000
y	2.214	12.104	0.000
z	0.000	0.000	5.945

<r²> (average value of r²) Å²

<r²>	190.900
(<r²>)^1/2	13.817

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.473465
Energy at 298.15K	-343.478318
HF Energy	-343.473465
Nuclear repulsion energy	271.276496

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 B3LYP/6-311+G(3df,2p)

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'	3272	3164	0.02	160.28	0.12	0.22
2	A'	3260	3152	1.03	34.28	0.32	0.48
3	A'	3245	3138	0.73	83.97	0.70	0.83
4	A'	2914	2818	85.10	147.11	0.32	0.49
5	A'	1759	1701	311.47	131.97	0.35	0.52
6	A'	1605	1552	67.43	21.13	0.39	0.56
7	A'	1492	1443	121.29	206.41	0.24	0.39
8	A'	1445	1397	2.47	6.17	0.74	0.85
9	A'	1401	1355	13.51	40.20	0.37	0.54
10	A'	1272	1230	26.08	5.80	0.42	0.59
11	A'	1218	1178	4.68	1.98	0.32	0.49
12	A'	1179	1140	14.64	12.20	0.11	0.20
13	A'	1117	1080	25.09	16.75	0.24	0.39
14	A'	1038	1004	37.91	3.88	0.45	0.62
15	A'	963	931	7.75	9.53	0.11	0.21
16	A'	904	874	7.99	5.08	0.73	0.85
17	A'	759	734	78.01	3.30	0.56	0.72
18	A'	497	481	0.82	6.15	0.24	0.38
19	A'	209	202	6.82	0.35	0.27	0.42
20	A"	1017	983	0.06	2.12	0.75	0.86
21	A"	922	891	1.17	0.80	0.75	0.86
22	A"	862	834	6.08	0.68	0.75	0.86
23	A"	780	754	61.54	2.17	0.75	0.86
24	A"	644	623	0.58	0.38	0.75	0.86
25	A"	612	591	10.37	0.18	0.75	0.86
26	A"	248	240	14.08	1.60	0.75	0.86
27	A"	156	151	3.04	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17393.5 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 16819.5 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.27609	0.06829	0.05475

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.237	-0.304
C2	1.037	-1.636
C3	-0.295	-1.925
C4	0.000	0.288
C5	-0.969	-0.677
C6	-0.035	1.739
O7	-1.056	2.391
H8	1.921	-2.248
H9	-0.733	-2.908
H10	-2.029	-0.495
H11	0.962	2.220

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3467	2.2306	1.3712	2.2370	2.4070	3.5385	2.0610	3.2655	3.2716	2.5387
C2	1.3467		1.3629	2.1851	2.2228	3.5413	4.5383	1.0756	2.1799	3.2714	3.8562
C3	2.2306	1.3629		2.2325	1.4182	3.6739	4.3832	2.2395	1.0761	2.2481	4.3313
C4	1.3712	2.1851	2.2325		1.3672	1.4522	2.3537	3.1813	3.2788	2.1746	2.1582
C5	2.2370	2.2228	1.4182	1.3672		2.5907	3.0699	3.2891	2.2433	1.0760	3.4812
C6	2.4070	3.5413	3.6739	1.4522	2.5907		1.2109	4.4416	4.6997	2.9943	1.1066
O7	3.5385	4.5383	4.3832	2.3537	3.0699	1.2109		5.5123	5.3093	3.0456	2.0246
H8	2.0610	1.0756	2.2395	3.1813	3.2891	4.4416	5.5123		2.7351	4.3219	4.5697
H9	3.2655	2.1799	1.0761	3.2788	2.2433	4.6997	5.3093	2.7351		2.7395	5.4007
H10	3.2716	3.2714	2.2481	2.1746	1.0760	2.9943	3.0456	4.3219	2.7395		4.0387
H11	2.5387	3.8562	4.3313	2.1582	3.4812	1.1066	2.0246	4.5697	5.4007	4.0387

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.811	O1	C2	H8	116.157
O1	C4	C5	109.550	O1	C4	C6	116.949
C2	O1	C4	107.014	C2	C3	C5	106.095
C2	C3	H9	126.293	C3	C2	H8	133.032
C3	C5	C4	106.530	C3	C5	H10	128.138
C4	C5	H10	125.332	C4	C6	O7	123.964
C4	C6	H11	114.338	C5	C3	H9	127.612
C5	C4	C6	133.501	O7	C6	H11	121.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.651
2	C	0.161
3	C	-0.244
4	C	0.387
5	C	-0.166
6	C	0.495
7	O	-0.647
8	H	0.182
9	H	0.167
10	H	0.174
11	H	0.141

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

	x	y	z	Total
	1.468	-3.460	0.000	3.758
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.134	4.321	0.000
y	4.321	-41.139	0.000
z	0.000	0.000	-41.417

Traceless
	x	y	z
x	2.143	4.321	0.000
y	4.321	-0.863	0.000
z	0.000	0.000	-1.280

Polar
3z²-r²	-2.561
x²-y²	2.004
xy	4.321
xz	0.000
yz	0.000

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

	x	y	z
x	9.947	-1.205	0.000
y	-1.205	14.132	0.000
z	0.000	0.000	5.895

<r²> (average value of r²) Å²

<r²>	193.238
(<r²>)^1/2	13.901

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)