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/6-31G**

	hartrees
Energy at 0K	-343.352735
Energy at 298.15K	-343.357578
HF Energy	-343.352735
Nuclear repulsion energy	271.185732

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/6-31G**

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'	3294	3165	0.27	148.55	0.13	0.23
2	A'	3273	3145	0.25	58.78	0.37	0.54
3	A'	3262	3134	1.47	81.53	0.69	0.82
4	A'	2912	2798	113.39	125.46	0.32	0.49
5	A'	1790	1720	301.03	120.72	0.33	0.49
6	A'	1618	1555	7.40	5.85	0.48	0.65
7	A'	1519	1459	48.56	90.19	0.34	0.51
8	A'	1443	1386	38.42	42.68	0.42	0.59
9	A'	1408	1353	0.04	16.89	0.13	0.23
10	A'	1303	1252	50.26	5.83	0.42	0.59
11	A'	1256	1207	1.42	10.16	0.45	0.62
12	A'	1203	1155	6.56	3.59	0.16	0.28
13	A'	1119	1075	8.20	10.85	0.36	0.53
14	A'	1049	1008	38.78	3.46	0.37	0.54
15	A'	951	914	19.56	6.79	0.13	0.22
16	A'	900	864	10.22	7.00	0.74	0.85
17	A'	767	737	64.60	1.80	0.63	0.77
18	A'	502	482	0.99	8.09	0.32	0.49
19	A'	202	194	5.26	0.95	0.68	0.81
20	A"	1008	969	0.04	6.30	0.75	0.86
21	A"	896	861	0.95	1.33	0.75	0.86
22	A"	841	808	5.82	0.41	0.75	0.86
23	A"	780	749	48.54	0.95	0.75	0.86
24	A"	653	628	1.46	3.07	0.75	0.86
25	A"	609	585	6.47	0.27	0.75	0.86
26	A"	292	280	10.37	0.61	0.75	0.86
27	A"	138	133	1.43	1.79	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17493.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 16807.3 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/6-31G**

A	B	C
0.27161	0.06976	0.05550

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.899
C2	-0.546	-1.744
C3	-1.729	-1.057
C4	0.000	0.372
C5	-1.374	0.321
C6	0.913	1.505
O7	2.128	1.431
H8	-0.306	-2.797
H9	-2.721	-1.484
H10	-2.040	1.172
H11	0.384	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3515	2.2433	1.3694	2.2436	2.4383	2.8374	2.0651	3.2822	3.2845	3.3848
C2	1.3515		1.3679	2.1855	2.2247	3.5620	4.1510	1.0795	2.1903	3.2767	4.3285
C3	2.2433	1.3679		2.2430	1.4228	3.6804	4.5896	2.2472	1.0800	2.2507	4.1229
C4	1.3694	2.1855	2.2430		1.3749	1.4554	2.3769	3.1835	3.2936	2.1914	2.1458
C5	2.2436	2.2247	1.4228	1.3749		2.5757	3.6738	3.2952	2.2519	1.0810	2.7871
C6	2.4383	3.5620	3.6804	1.4554	2.5757		1.2172	4.4714	4.7055	2.9721	1.1117
O7	2.8374	4.1510	4.5896	2.3769	3.6738	1.2172		4.8783	5.6576	4.1763	2.0367
H8	2.0651	1.0795	2.2472	3.1835	3.2952	4.4714	4.8783		2.7482	4.3309	5.3248
H9	3.2822	2.1903	1.0800	3.2936	2.2519	4.7055	5.6576	2.7482		2.7419	5.0379
H10	3.2845	3.2767	2.2507	2.1914	1.0810	2.9721	4.1763	4.3309	2.7419		2.7564
H11	3.3848	4.3285	4.1229	2.1458	2.7871	1.1117	2.0367	5.3248	5.0379	2.7564

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.158	O1	C2	H8	115.865
O1	C4	C5	109.679	O1	C4	C6	119.321
C2	O1	C4	106.874	C2	C3	C5	105.709
C2	C3	H9	126.561	C3	C2	H8	132.977
C3	C5	C4	106.580	C3	C5	H10	127.510
C4	C5	H10	125.910	C4	C6	O7	125.354
C4	C6	H11	112.735	C5	C3	H9	127.730
C5	C4	C6	131.001	O7	C6	H11	121.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	C	0.158
3	C	-0.138
4	C	0.271
5	C	-0.124
6	C	0.243
7	O	-0.414
8	H	0.128
9	H	0.111
10	H	0.116
11	H	0.068

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

	x	y	z	Total
	-3.982	-1.175	0.000	4.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.347	-2.771	0.000
y	-2.771	-33.523	0.000
z	0.000	0.000	-40.249

Traceless
	x	y	z
x	-6.461	-2.771	0.000
y	-2.771	8.274	0.000
z	0.000	0.000	-1.814

Polar
3z²-r²	-3.627
x²-y²	-9.823
xy	-2.771
xz	0.000
yz	0.000

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

	x	y	z
x	10.583	1.963	0.000
y	1.963	10.464	0.000
z	0.000	0.000	3.345

<r²> (average value of r²) Å²

<r²>	190.952
(<r²>)^1/2	13.819

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-343.354411
Energy at 298.15K	-343.359239
HF Energy	-343.354411
Nuclear repulsion energy	270.370010

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/6-31G**

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'	3294	3165	0.39	160.19	0.13	0.23
2	A'	3283	3154	0.20	29.50	0.38	0.55
3	A'	3267	3139	1.19	91.08	0.70	0.82
4	A'	2935	2820	106.59	135.99	0.33	0.49
5	A'	1784	1714	245.77	91.76	0.35	0.52
6	A'	1624	1560	54.54	18.70	0.36	0.53
7	A'	1509	1450	117.03	158.78	0.32	0.48
8	A'	1456	1399	2.35	7.58	0.75	0.86
9	A'	1411	1355	13.48	28.12	0.40	0.57
10	A'	1275	1225	28.64	4.83	0.46	0.63
11	A'	1238	1190	2.33	2.67	0.41	0.58
12	A'	1190	1143	12.64	4.89	0.13	0.22
13	A'	1122	1078	21.15	13.58	0.36	0.52
14	A'	1041	1001	36.08	1.68	0.23	0.37
15	A'	967	929	7.66	7.23	0.16	0.28
16	A'	899	864	7.33	6.26	0.75	0.86
17	A'	758	728	73.04	3.18	0.59	0.74
18	A'	497	477	1.01	6.50	0.37	0.54
19	A'	204	196	6.52	0.28	0.41	0.58
20	A"	1018	978	0.19	7.46	0.75	0.86
21	A"	905	870	1.37	1.70	0.75	0.86
22	A"	847	814	7.38	0.75	0.75	0.86
23	A"	777	746	44.73	0.91	0.75	0.86
24	A"	643	618	1.28	1.36	0.75	0.86
25	A"	610	586	9.30	0.61	0.75	0.86
26	A"	255	245	11.42	1.66	0.75	0.86
27	A"	161	155	2.73	1.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17484.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 16798.8 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 B3LYP/6-31G**

A	B	C
0.27312	0.06806	0.05448

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.271
C2	1.084	-1.612
C3	-0.246	-1.935
C4	0.000	0.291
C5	-0.951	-0.700
C6	-0.082	1.744
O7	-1.135	2.358
H8	1.987	-2.204
H9	-0.663	-2.932
H10	-2.018	-0.540
H11	0.903	2.256

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3525	2.2413	1.3746	2.2467	2.4175	3.5527	2.0673	3.2801	3.2842	2.5513
C2	1.3525		1.3686	2.1901	2.2296	3.5528	4.5486	1.0794	2.1890	3.2825	3.8729
C3	2.2413	1.3686		2.2397	1.4221	3.6828	4.3848	2.2487	1.0802	2.2560	4.3462
C4	1.3746	2.1901	2.2397		1.3731	1.4553	2.3586	3.1892	3.2902	2.1826	2.1629
C5	2.2467	2.2296	1.4221	1.3731		2.5936	3.0640	3.2998	2.2504	1.0799	3.4893
C6	2.4175	3.5528	3.6828	1.4553	2.5936		1.2192	4.4569	4.7116	2.9940	1.1101
O7	3.5527	4.5486	4.3848	2.3586	3.0640	1.2192		5.5280	5.3114	3.0297	2.0402
H8	2.0673	1.0794	2.2487	3.1892	3.2998	4.4569	5.5280		2.7475	4.3371	4.5901
H9	3.2801	2.1890	1.0802	3.2902	2.2504	4.7116	5.3114	2.7475		2.7498	5.4193
H10	3.2842	3.2825	2.2560	2.1826	1.0799	2.9940	3.0297	4.3371	2.7498		4.0436
H11	2.5513	3.8729	4.3462	2.1629	3.4893	1.1101	2.0402	4.5901	5.4193	4.0436

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.911	O1	C2	H8	115.986
O1	C4	C5	109.703	O1	C4	C6	117.333
C2	O1	C4	106.849	C2	C3	C5	106.044
C2	C3	H9	126.344	C3	C2	H8	133.103
C3	C5	C4	106.493	C3	C5	H10	128.243
C4	C5	H10	125.263	C4	C6	O7	123.500
C4	C6	H11	114.271	C5	C3	H9	127.612
C5	C4	C6	132.964	O7	C6	H11	122.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.438
2	C	0.153
3	C	-0.136
4	C	0.261
5	C	-0.107
6	C	0.242
7	O	-0.419
8	H	0.126
9	H	0.111
10	H	0.128
11	H	0.078

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

	x	y	z	Total
	1.438	-3.280	0.000	3.581
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.235	3.759	0.000
y	3.759	-39.516	0.000
z	0.000	0.000	-40.217

Traceless
	x	y	z
x	1.632	3.759	0.000
y	3.759	-0.290	0.000
z	0.000	0.000	-1.342

Polar
3z²-r²	-2.683
x²-y²	1.281
xy	3.759
xz	0.000
yz	0.000

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

	x	y	z
x	8.699	-1.134	0.000
y	-1.134	12.311	0.000
z	0.000	0.000	3.344

<r²> (average value of r²) Å²

<r²>	193.289
(<r²>)^1/2	13.903

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)