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/CEP-121G

	hartrees
Energy at 0K	-62.469464
Energy at 298.15K	-62.474289
HF Energy	-62.469464
Nuclear repulsion energy	136.294291

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/CEP-121G

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'	3280	3196	0.69	148.00	0.15	0.26
2	A'	3249	3166	1.39	73.39	0.30	0.47
3	A'	3233	3151	3.40	80.38	0.72	0.84
4	A'	2948	2873	103.90	144.68	0.33	0.50
5	A'	1648	1606	311.37	193.39	0.31	0.47
6	A'	1562	1522	6.17	0.39	0.23	0.37
7	A'	1470	1433	47.69	119.57	0.35	0.52
8	A'	1405	1369	38.89	59.96	0.33	0.49
9	A'	1376	1341	1.50	18.00	0.16	0.27
10	A'	1264	1232	38.92	7.77	0.67	0.80
11	A'	1236	1204	1.70	6.83	0.36	0.53
12	A'	1162	1133	7.11	10.75	0.12	0.22
13	A'	1069	1042	5.15	12.53	0.41	0.58
14	A'	1046	1019	40.88	4.10	0.35	0.51
15	A'	907	884	16.24	10.03	0.11	0.21
16	A'	889	867	13.18	9.65	0.62	0.77
17	A'	740	721	66.34	2.94	0.50	0.67
18	A'	490	478	1.43	10.99	0.32	0.48
19	A'	201	196	5.25	1.61	0.67	0.80
20	A"	997	972	3.14	4.56	0.75	0.86
21	A"	923	900	0.93	0.88	0.75	0.86
22	A"	867	845	10.09	0.11	0.75	0.86
23	A"	794	773	88.30	0.01	0.75	0.86
24	A"	630	614	0.03	1.95	0.75	0.86
25	A"	594	579	7.28	0.42	0.75	0.86
26	A"	286	279	15.76	0.62	0.75	0.86
27	A"	139	135	1.78	1.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17201.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 16762.9 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/CEP-121G

A	B	C
0.26211	0.06700	0.05336

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.527	-0.923
C2	-0.559	-1.794
C3	-1.750	-1.084
C4	0.000	0.387
C5	-1.392	0.316
C6	0.907	1.539
O7	2.162	1.484
H8	-0.315	-2.846
H9	-2.746	-1.503
H10	-2.068	1.161
H11	0.381	2.514

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3926	2.2828	1.4114	2.2843	2.4907	2.9096	2.0994	3.3243	3.3279	3.4395
C2	1.3926		1.3866	2.2513	2.2685	3.6413	4.2605	1.0794	2.2064	3.3178	4.4092
C3	2.2828	1.3866		2.2858	1.4446	3.7335	4.6797	2.2720	1.0807	2.2669	4.1813
C4	1.4114	2.2513	2.2858		1.3941	1.4665	2.4247	3.2476	3.3333	2.2082	2.1609
C5	2.2843	2.2685	1.4446	1.3941		2.6045	3.7416	3.3398	2.2671	1.0819	2.8241
C6	2.4907	3.6413	3.7335	1.4665	2.6045		1.2563	4.5517	4.7537	2.9991	1.1076
O7	2.9096	4.2605	4.6797	2.4247	3.7416	1.2563		4.9884	5.7457	4.2426	2.0573
H8	2.0994	1.0794	2.2720	3.2476	3.3398	4.5517	4.9884		2.7772	4.3729	5.4043
H9	3.3243	2.2064	1.0807	3.3333	2.2671	4.7537	5.7457	2.7772		2.7482	5.0902
H10	3.3279	3.3178	2.2669	2.2082	1.0819	2.9991	4.2426	4.3729	2.7482		2.7981
H11	3.4395	4.4092	4.1813	2.1609	2.8241	1.1076	2.0573	5.4043	5.0902	2.7981

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.446	O1	C2	H8	115.687
O1	C4	C5	109.014	O1	C4	C6	119.864
C2	O1	C4	106.813	C2	C3	C5	106.479
C2	C3	H9	126.386	C3	C2	H8	133.867
C3	C5	C4	107.248	C3	C5	H10	127.009
C4	C5	H10	125.743	C4	C6	O7	125.705
C4	C6	H11	113.438	C5	C3	H9	127.135
C5	C4	C6	131.123	O7	C6	H11	120.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.107
2	C	-0.143
3	C	-0.106
4	C	0.178
5	C	-0.180
6	C	-0.254
7	O	-0.131
8	H	0.207
9	H	0.206
10	H	0.228
11	H	0.100

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

	x	y	z	Total
	-4.959	-1.112	0.000	5.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.850	-3.087	0.000
y	-3.087	-33.692	0.000
z	0.000	0.000	-41.747

Traceless
	x	y	z
x	-8.131	-3.087	0.000
y	-3.087	10.106	0.000
z	0.000	0.000	-1.976

Polar
3z²-r²	-3.951
x²-y²	-12.158
xy	-3.087
xz	0.000
yz	0.000

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

	x	y	z
x	11.620	2.144	0.000
y	2.144	11.152	0.000
z	0.000	0.000	4.258

<r²> (average value of r²) Å²

<r²>	155.965
(<r²>)^1/2	12.489

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-62.472655
Energy at 298.15K	-62.477471
HF Energy	-62.472655
Nuclear repulsion energy	135.896324

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/CEP-121G

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'	3279	3196	0.84	154.83	0.15	0.26
2	A'	3256	3173	0.37	45.85	0.27	0.42
3	A'	3239	3156	2.74	89.42	0.70	0.82
4	A'	2988	2911	82.26	144.57	0.34	0.50
5	A'	1629	1587	247.10	123.34	0.33	0.49
6	A'	1584	1544	64.06	41.23	0.36	0.53
7	A'	1467	1429	105.18	222.74	0.31	0.47
8	A'	1413	1377	10.93	6.73	0.08	0.15
9	A'	1376	1341	18.47	34.78	0.46	0.63
10	A'	1261	1229	28.91	4.17	0.71	0.83
11	A'	1189	1159	4.74	0.89	0.68	0.81
12	A'	1157	1128	8.83	18.06	0.11	0.20
13	A'	1068	1041	21.07	13.82	0.50	0.67
14	A'	1035	1008	33.93	1.75	0.26	0.41
15	A'	926	902	8.39	11.25	0.11	0.20
16	A'	890	868	4.91	8.25	0.75	0.86
17	A'	743	724	74.29	3.53	0.60	0.75
18	A'	481	469	1.82	9.61	0.35	0.52
19	A'	200	195	7.73	0.55	0.52	0.68
20	A"	1003	978	1.92	5.70	0.75	0.86
21	A"	935	911	2.00	0.99	0.75	0.86
22	A"	875	853	12.13	0.01	0.75	0.86
23	A"	790	770	82.10	0.12	0.75	0.86
24	A"	622	606	0.07	0.75	0.75	0.86
25	A"	593	578	10.38	0.71	0.75	0.86
26	A"	264	258	18.36	1.82	0.75	0.86
27	A"	155	151	4.15	0.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17209.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 16771.0 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 B3LYP/CEP-121G

A	B	C
0.26461	0.06533	0.05240

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.272	-0.326
C2	1.040	-1.700
C3	-0.323	-1.956
C4	0.000	0.303
C5	-0.990	-0.674
C6	-0.010	1.769
O7	-1.067	2.455
H8	1.919	-2.325
H9	-0.789	-2.931
H10	-2.053	-0.481
H11	0.986	2.246

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3933	2.2808	1.4187	2.2883	2.4557	3.6336	2.1019	3.3222	3.3284	2.5879
C2	1.3933		1.3871	2.2566	2.2738	3.6238	4.6584	1.0793	2.2052	3.3244	3.9463
C3	2.2808	1.3871		2.2822	1.4445	3.7378	4.4736	2.2727	1.0809	2.2734	4.4015
C4	1.4187	2.2566	2.2822		1.3912	1.4655	2.4020	3.2547	3.3294	2.1976	2.1788
C5	2.2883	2.2738	1.4445	1.3912		2.6321	3.1308	3.3448	2.2657	1.0808	3.5260
C6	2.4557	3.6238	3.7378	1.4655	2.6321		1.2599	4.5261	4.7641	3.0385	1.1046
O7	3.6336	4.6584	4.4736	2.4020	3.1308	1.2599		5.6366	5.3938	3.0974	2.0629
H8	2.1019	1.0793	2.2727	3.2547	3.3448	4.5261	5.6366		2.7754	4.3797	4.6661
H9	3.3222	2.2052	1.0809	3.3294	2.2657	4.7641	5.3938	2.7754		2.7572	5.4734
H10	3.3284	3.3244	2.2734	2.1976	1.0808	3.0385	3.0974	4.3797	2.7572		4.0829
H11	2.5879	3.9463	4.4015	2.1788	3.5260	1.1046	2.0629	4.6661	5.4734	4.0829

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.237	O1	C2	H8	115.861
O1	C4	C5	109.042	O1	C4	C6	116.720
C2	O1	C4	106.731	C2	C3	C5	106.819
C2	C3	H9	126.196	C3	C2	H8	133.902
C3	C5	C4	107.170	C3	C5	H10	127.799
C4	C5	H10	125.031	C4	C6	O7	123.436
C4	C6	H11	115.213	C5	C3	H9	126.985
C5	C4	C6	134.237	O7	C6	H11	121.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.141
2	C	-0.140
3	C	-0.119
4	C	0.090
5	C	-0.125
6	C	-0.167
7	O	-0.152
8	H	0.206
9	H	0.205
10	H	0.236
11	H	0.106

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

	x	y	z	Total
	1.263	-3.912	0.000	4.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.797	4.822	0.000
y	4.822	-41.068	0.000
z	0.000	0.000	-41.687

Traceless
	x	y	z
x	1.581	4.822	0.000
y	4.822	-0.326	0.000
z	0.000	0.000	-1.255

Polar
3z²-r²	-2.509
x²-y²	1.272
xy	4.822
xz	0.000
yz	0.000

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

	x	y	z
x	9.347	-1.236	0.000
y	-1.236	13.346	0.000
z	0.000	0.000	4.219

<r²> (average value of r²) Å²

<r²>	157.846
(<r²>)^1/2	12.564

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)