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 B3LYPultrafine/Def2TZVPP

	hartrees
Energy at 0K	-343.489410
Energy at 298.15K	-343.494294
HF Energy	-343.489410
Nuclear repulsion energy	272.028826

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 B3LYPultrafine/Def2TZVPP

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'	3278	3278	0.00	156.58	0.12	0.22
2	A'	3259	3259	0.21	56.99	0.35	0.51
3	A'	3249	3249	1.07	78.07	0.69	0.82
4	A'	2901	2901	99.00	141.66	0.30	0.47
5	A'	1762	1762	359.66	146.32	0.33	0.50
6	A'	1602	1602	10.01	8.02	0.50	0.66
7	A'	1505	1505	44.94	99.00	0.27	0.42
8	A'	1432	1432	42.55	48.75	0.39	0.56
9	A'	1399	1399	0.51	26.16	0.12	0.21
10	A'	1290	1290	51.40	6.19	0.58	0.74
11	A'	1251	1251	1.26	11.07	0.31	0.47
12	A'	1186	1186	7.23	5.00	0.12	0.22
13	A'	1112	1112	8.52	12.84	0.26	0.41
14	A'	1042	1042	42.15	4.74	0.42	0.59
15	A'	948	948	19.09	7.46	0.08	0.16
16	A'	904	904	10.86	7.08	0.73	0.85
17	A'	768	768	67.38	1.77	0.67	0.80
18	A'	502	502	0.95	8.52	0.26	0.41
19	A'	206	206	5.74	1.01	0.66	0.80
20	A"	1013	1013	0.20	2.00	0.75	0.86
21	A"	914	914	1.09	1.20	0.75	0.86
22	A"	858	858	5.05	0.30	0.75	0.86
23	A"	784	784	65.20	0.40	0.75	0.86
24	A"	661	661	0.25	1.11	0.75	0.86
25	A"	613	613	8.16	0.24	0.75	0.86
26	A"	297	297	13.09	0.40	0.75	0.86
27	A"	136	136	1.46	1.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17434.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17434.9 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 B3LYPultrafine/Def2TZVPP

A	B	C
0.27408	0.06999	0.05576

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.897
C2	-0.528	-1.749
C3	-1.711	-1.074
C4	0.000	0.367
C5	-1.368	0.303
C6	0.893	1.511
O7	2.102	1.463
H8	-0.282	-2.797
H9	-2.695	-1.508
H10	-2.038	1.146
H11	0.351	2.478

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3478	2.2342	1.3649	2.2343	2.4373	2.8426	2.0608	3.2694	3.2713	3.3784
C2	1.3478		1.3622	2.1806	2.2179	3.5565	4.1509	1.0758	2.1810	3.2659	4.3172
C3	2.2342	1.3622		2.2365	1.4193	3.6692	4.5793	2.2379	1.0760	2.2443	4.1069
C4	1.3649	2.1806	2.2365		1.3696	1.4518	2.3703	3.1758	3.2832	2.1824	2.1400
C5	2.2343	2.2179	1.4193	1.3696		2.5636	3.6584	3.2847	2.2456	1.0769	2.7720
C6	2.4373	3.5565	3.6692	1.4518	2.5636		1.2096	4.4653	4.6897	2.9541	1.1078
O7	2.8426	4.1509	4.5793	2.3703	3.6584	1.2096		4.8811	5.6424	4.1522	2.0232
H8	2.0608	1.0758	2.2379	3.1758	3.2847	4.4653	4.8811		2.7356	4.3163	5.3121
H9	3.2694	2.1810	1.0760	3.2832	2.2456	4.6897	5.6424	2.7356		2.7344	5.0168
H10	3.2713	3.2659	2.2443	2.1824	1.0769	2.9541	4.1522	4.3163	2.7344		2.7357
H11	3.3784	4.3172	4.1069	2.1400	2.7720	1.1078	2.0232	5.3121	5.0168	2.7357

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.060	O1	C2	H8	116.036
O1	C4	C5	109.585	O1	C4	C6	119.803
C2	O1	C4	106.994	C2	C3	C5	105.744
C2	C3	H9	126.494	C3	C2	H8	132.904
C3	C5	C4	106.617	C3	C5	H10	127.537
C4	C5	H10	125.846	C4	C6	O7	125.667
C4	C6	H11	112.766	C5	C3	H9	127.762
C5	C4	C6	130.611	O7	C6	H11	121.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.212
2	C	0.026
3	C	-0.163
4	C	0.195
5	C	-0.166
6	C	0.052
7	O	-0.269
8	H	0.164
9	H	0.150
10	H	0.156
11	H	0.067

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

	x	y	z	Total
	-4.118	-1.258	0.000	4.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.526	-3.155	0.000
y	-3.155	-34.398	0.000
z	0.000	0.000	-41.284

Traceless
	x	y	z
x	-6.685	-3.155	0.000
y	-3.155	8.508	0.000
z	0.000	0.000	-1.822

Polar
3z²-r²	-3.645
x²-y²	-10.129
xy	-3.155
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	2.107	0.000
y	2.107	11.612	0.000
z	0.000	0.000	5.359

<r²> (average value of r²) Å²

<r²>	190.806
(<r²>)^1/2	13.813

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYPultrafine/Def2TZVPP

	hartrees
Energy at 0K	-343.490392
Energy at 298.15K	-343.495249
HF Energy	-343.490392
Nuclear repulsion energy	271.196318

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 B3LYPultrafine/Def2TZVPP

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'	3278	3278	0.05	165.47	0.12	0.22
2	A'	3267	3267	0.79	32.79	0.33	0.50
3	A'	3252	3252	0.79	84.70	0.70	0.82
4	A'	2919	2919	90.75	150.16	0.31	0.47
5	A'	1757	1757	290.99	110.25	0.36	0.53
6	A'	1607	1607	63.93	23.42	0.37	0.54
7	A'	1494	1494	121.12	190.61	0.26	0.42
8	A'	1446	1446	2.30	5.60	0.73	0.84
9	A'	1402	1402	13.89	36.54	0.37	0.54
10	A'	1272	1272	26.41	5.04	0.44	0.61
11	A'	1219	1219	4.46	1.77	0.31	0.48
12	A'	1178	1178	13.73	10.13	0.11	0.20
13	A'	1116	1116	25.00	15.26	0.29	0.45
14	A'	1037	1037	38.14	3.49	0.39	0.56
15	A'	963	963	7.69	8.21	0.12	0.21
16	A'	904	904	7.61	6.05	0.75	0.85
17	A'	759	759	77.70	3.27	0.59	0.74
18	A'	497	497	0.84	6.51	0.29	0.45
19	A'	209	209	6.76	0.36	0.37	0.54
20	A"	1021	1021	0.10	3.02	0.75	0.86
21	A"	922	922	1.42	1.04	0.75	0.86
22	A"	863	863	6.24	0.09	0.75	0.86
23	A"	782	782	61.13	0.62	0.75	0.86
24	A"	649	649	0.34	0.44	0.75	0.86
25	A"	614	614	10.87	0.29	0.75	0.86
26	A"	253	253	13.26	1.54	0.75	0.86
27	A"	157	157	2.89	1.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17418.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17418.2 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 B3LYPultrafine/Def2TZVPP

A	B	C
0.27588	0.06826	0.05472

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.239	-0.301
C2	1.041	-1.634
C3	-0.291	-1.926
C4	0.000	0.288
C5	-0.967	-0.679
C6	-0.039	1.740
O7	-1.062	2.389
H8	1.926	-2.246
H9	-0.728	-2.910
H10	-2.028	-0.498
H11	0.956	2.223

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3478	2.2317	1.3720	2.2380	2.4084	3.5402	2.0622	3.2668	3.2725	2.5396
C2	1.3478		1.3631	2.1860	2.2231	3.5429	4.5397	1.0757	2.1802	3.2717	3.8579
C3	2.2317	1.3631		2.2330	1.4182	3.6744	4.3833	2.2395	1.0762	2.2481	4.3320
C4	1.3720	2.1860	2.2330		1.3675	1.4524	2.3542	3.1825	3.2793	2.1747	2.1580
C5	2.2380	2.2231	1.4182	1.3675		2.5907	3.0695	3.2894	2.2432	1.0761	3.4811
C6	2.4084	3.5429	3.6744	1.4524	2.5907		1.2114	4.4437	4.7001	2.9936	1.1065
O7	3.5402	4.5397	4.3833	2.3542	3.0695	1.2114		5.5143	5.3090	3.0442	2.0254
H8	2.0622	1.0757	2.2395	3.1825	3.2894	4.4437	5.5143		2.7352	4.3222	4.5723
H9	3.2668	2.1802	1.0762	3.2793	2.2432	4.7001	5.3090	2.7352		2.7393	5.4014
H10	3.2725	3.2717	2.2481	2.1747	1.0761	2.9936	3.0442	4.3222	2.7393		4.0381
H11	2.5396	3.8579	4.3320	2.1580	3.4811	1.1065	2.0254	4.5723	5.4014	4.0381

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.818	O1	C2	H8	116.172
O1	C4	C5	109.556	O1	C4	C6	116.989
C2	O1	C4	106.967	C2	C3	C5	106.108
C2	C3	H9	126.302	C3	C2	H8	133.009
C3	C5	C4	106.550	C3	C5	H10	128.137
C4	C5	H10	125.313	C4	C6	O7	123.950
C4	C6	H11	114.311	C5	C3	H9	127.590
C5	C4	C6	133.455	O7	C6	H11	121.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.236
2	C	0.017
3	C	-0.141
4	C	0.181
5	C	-0.169
6	C	0.076
7	O	-0.284
8	H	0.165
9	H	0.149
10	H	0.165
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
	1.460	-3.410	0.000	3.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.941	4.149	0.000
y	4.149	-40.888	0.000
z	0.000	0.000	-41.241

Traceless
	x	y	z
x	2.123	4.149	0.000
y	4.149	-0.797	0.000
z	0.000	0.000	-1.327

Polar
3z²-r²	-2.653
x²-y²	1.947
xy	4.149
xz	0.000
yz	0.000

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

	x	y	z
x	9.618	-1.123	0.000
y	-1.123	13.577	0.000
z	0.000	0.000	5.327

<r²> (average value of r²) Å²

<r²>	193.190
(<r²>)^1/2	13.899

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYPultrafine/Def2TZVPP

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: B3LYPultrafine/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)