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 B2PLYP/6-311G*

	hartrees
Energy at 0K	-343.106105
Energy at 298.15K	-343.110922
HF Energy	-342.755076
Nuclear repulsion energy	271.449922

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 B2PLYP/6-311G*

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'	3303	3303	0.58	139.85	0.16	0.28
2	A'	3280	3280	0.55	68.16	0.33	0.50
3	A'	3267	3267	1.99	77.50	0.69	0.82
4	A'	2936	2936	125.53	150.13	0.31	0.48
5	A'	1762	1762	288.33	131.97	0.33	0.50
6	A'	1605	1605	6.71	5.84	0.46	0.63
7	A'	1515	1515	44.89	90.87	0.32	0.48
8	A'	1439	1439	37.33	49.64	0.38	0.55
9	A'	1409	1409	0.06	18.15	0.13	0.22
10	A'	1304	1304	48.84	6.05	0.42	0.59
11	A'	1257	1257	2.85	9.27	0.37	0.54
12	A'	1198	1198	10.87	5.32	0.14	0.24
13	A'	1113	1113	7.90	10.41	0.37	0.54
14	A'	1051	1051	41.53	5.03	0.33	0.50
15	A'	950	950	18.13	6.08	0.11	0.20
16	A'	904	904	9.27	7.18	0.73	0.84
17	A'	769	769	68.50	1.77	0.75	0.85
18	A'	500	500	0.98	7.70	0.31	0.47
19	A'	201	201	5.27	1.00	0.67	0.81
20	A"	1011	1011	0.00	4.26	0.75	0.86
21	A"	858	858	1.16	1.14	0.75	0.86
22	A"	824	824	9.17	0.03	0.75	0.86
23	A"	767	767	68.08	0.14	0.75	0.86
24	A"	652	652	2.08	2.22	0.75	0.86
25	A"	602	602	7.37	0.13	0.75	0.86
26	A"	291	291	13.15	0.62	0.75	0.86
27	A"	134	134	1.14	1.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17449.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17449.4 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 B2PLYP/6-311G*

A	B	C
0.27219	0.06986	0.05559

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.508	-0.899
C2	-0.548	-1.743
C3	-1.729	-1.055
C4	0.000	0.369
C5	-1.373	0.322
C6	0.915	1.503
O7	2.126	1.429
H8	-0.303	-2.792
H9	-2.720	-1.482
H10	-2.037	1.174
H11	0.393	2.482

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3517	2.2430	1.3657	2.2427	2.4362	2.8342	2.0600	3.2803	3.2820	3.3822
C2	1.3517		1.3669	2.1812	2.2237	3.5602	4.1477	1.0776	2.1878	3.2743	4.3276
C3	2.2430	1.3669		2.2402	1.4231	3.6796	4.5860	2.2470	1.0784	2.2501	4.1249
C4	1.3657	2.1812	2.2402		1.3736	1.4576	2.3753	3.1754	3.2896	2.1899	2.1490
C5	2.2427	2.2237	1.4231	1.3736		2.5748	3.6693	3.2930	2.2514	1.0795	2.7894
C6	2.4362	3.5602	3.6796	1.4576	2.5748		1.2128	4.4648	4.7034	2.9703	1.1088
O7	2.8342	4.1477	4.5860	2.3753	3.6693	1.2128		4.8698	5.6523	4.1702	2.0273
H8	2.0600	1.0776	2.2470	3.1754	3.2930	4.4648	4.8698		2.7489	4.3279	5.3194
H9	3.2803	2.1878	1.0784	3.2896	2.2514	4.7034	5.6523	2.7489		2.7416	5.0396
H10	3.2820	3.2743	2.2501	2.1899	1.0795	2.9703	4.1702	4.3279	2.7416		2.7596
H11	3.3822	4.3276	4.1249	2.1490	2.7894	1.1088	2.0273	5.3194	5.0396	2.7596

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.190	O1	C2	H8	115.529
O1	C4	C5	109.915	O1	C4	C6	119.252
C2	O1	C4	106.777	C2	C3	C5	105.678
C2	C3	H9	126.538	C3	C2	H8	133.281
C3	C5	C4	106.439	C3	C5	H10	127.545
C4	C5	H10	126.015	C4	C6	O7	125.370
C4	C6	H11	113.024	C5	C3	H9	127.784
C5	C4	C6	130.833	O7	C6	H11	121.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.220
2	C	-0.027
3	C	-0.267
4	C	0.146
5	C	-0.249
6	C	0.054
7	O	-0.282
8	H	0.231
9	H	0.221
10	H	0.227
11	H	0.165

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

	x	y	z	Total
	-3.877	-1.063	0.000	4.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.865	-2.741	0.007
y	-2.741	-33.849	0.002
z	0.007	0.002	-41.462

Traceless
	x	y	z
x	-6.209	-2.741	0.007
y	-2.741	8.815	0.002
z	0.007	0.002	-2.606

Polar
3z²-r²	-5.211
x²-y²	-10.016
xy	-2.741
xz	0.007
yz	0.002

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

	x	y	z
x	10.710	1.836	-0.001
y	1.836	10.501	-0.000
z	-0.001	-0.000	3.946

<r²> (average value of r²) Å²

<r²>	191.111
(<r²>)^1/2	13.824

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-343.107937
Energy at 298.15K	-343.112742
HF Energy	-342.756978
Nuclear repulsion energy	270.631551

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 B2PLYP/6-311G*

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'	3303	3303	0.68	146.80	0.16	0.28
2	A'	3288	3288	0.06	41.63	0.26	0.41
3	A'	3273	3273	1.48	88.52	0.70	0.82
4	A'	2961	2961	114.05	158.91	0.32	0.48
5	A'	1755	1755	232.79	97.87	0.36	0.53
6	A'	1613	1613	57.61	28.02	0.35	0.52
7	A'	1506	1506	106.84	175.06	0.30	0.46
8	A'	1453	1453	2.42	6.31	0.75	0.86
9	A'	1407	1407	14.13	32.53	0.38	0.55
10	A'	1277	1277	30.10	4.20	0.37	0.53
11	A'	1238	1238	3.99	2.85	0.34	0.51
12	A'	1187	1187	13.54	8.81	0.13	0.23
13	A'	1116	1116	20.58	12.77	0.41	0.58
14	A'	1045	1045	38.66	3.41	0.30	0.46
15	A'	965	965	7.58	5.79	0.13	0.23
16	A'	903	903	6.60	6.28	0.75	0.86
17	A'	761	761	74.94	2.64	0.70	0.83
18	A'	497	497	0.86	6.28	0.37	0.54
19	A'	205	205	6.89	0.34	0.42	0.59
20	A"	1018	1018	0.05	5.55	0.75	0.86
21	A"	868	868	2.25	1.24	0.75	0.86
22	A"	830	830	11.74	0.01	0.75	0.86
23	A"	763	763	62.24	0.21	0.75	0.86
24	A"	641	641	2.15	1.08	0.75	0.86
25	A"	603	603	9.70	0.27	0.75	0.86
26	A"	253	253	14.23	1.80	0.75	0.86
27	A"	158	158	2.16	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17442.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17442.5 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 B2PLYP/6-311G*

A	B	C
0.27353	0.06818	0.05458

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.254	-0.266
C2	1.088	-1.608
C3	-0.240	-1.936
C4	0.000	0.288
C5	-0.949	-0.702
C6	-0.088	1.743
O7	-1.139	2.352
H8	1.994	-2.191
H9	-0.652	-2.932
H10	-2.015	-0.543
H11	0.889	2.262

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3525	2.2411	1.3712	2.2460	2.4162	3.5475	2.0622	3.2782	3.2814	2.5542
C2	1.3525		1.3677	2.1857	2.2286	3.5512	4.5435	1.0775	2.1868	3.2807	3.8752
C3	2.2411	1.3677		2.2365	1.4222	3.6817	4.3813	2.2486	1.0785	2.2564	4.3471
C4	1.3712	2.1857	2.2365		1.3715	1.4576	2.3580	3.1812	3.2857	2.1796	2.1653
C5	2.2460	2.2286	1.4222	1.3715		2.5923	3.0608	3.2975	2.2494	1.0785	3.4882
C6	2.4162	3.5512	3.6817	1.4576	2.5923		1.2149	4.4508	4.7091	2.9893	1.1070
O7	3.5475	4.5435	4.3813	2.3580	3.0608	1.2149		5.5189	5.3071	3.0245	2.0306
H8	2.0622	1.0775	2.2486	3.1812	3.2975	4.4508	5.5189		2.7482	4.3347	4.5880
H9	3.2782	2.1868	1.0785	3.2857	2.2494	4.7091	5.3071	2.7482		2.7510	5.4184
H10	3.2814	3.2807	2.2564	2.1796	1.0785	2.9893	3.0245	4.3347	2.7510		4.0376
H11	2.5542	3.8752	4.3471	2.1653	3.4882	1.1070	2.0306	4.5880	5.4184	4.0376

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.946	O1	C2	H8	115.668
O1	C4	C5	109.950	O1	C4	C6	117.291
C2	O1	C4	106.733	C2	C3	C5	106.013
C2	C3	H9	126.337	C3	C2	H8	133.385
C3	C5	C4	106.357	C3	C5	H10	128.406
C4	C5	H10	125.236	C4	C6	O7	123.586
C4	C6	H11	114.499	C5	C3	H9	127.650
C5	C4	C6	132.759	O7	C6	H11	121.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.243
2	C	-0.031
3	C	-0.264
4	C	0.141
5	C	-0.216
6	C	0.040
7	O	-0.288
8	H	0.230
9	H	0.221
10	H	0.233
11	H	0.176

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

	x	y	z	Total
	1.460	-3.107	0.000	3.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.777	3.787	0.001
y	3.787	-39.811	0.006
z	0.001	0.006	-41.432

Traceless
	x	y	z
x	1.845	3.787	0.001
y	3.787	0.293	0.006
z	0.001	0.006	-2.139

Polar
3z²-r²	-4.277
x²-y²	1.035
xy	3.787
xz	0.001
yz	0.006

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

	x	y	z
x	8.935	-1.078	0.000
y	-1.078	12.265	-0.001
z	0.000	-0.001	3.924

<r²> (average value of r²) Å²

<r²>	193.428
(<r²>)^1/2	13.908

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)