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 PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.005597
Energy at 298.15K	-343.010308
HF Energy	-343.005597
Nuclear repulsion energy	269.266613

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 PBEPBEultrafine/aug-cc-pVDZ

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'	3215	3195	0.00	192.08	0.11	0.20
2	A'	3196	3177	0.16	56.58	0.34	0.51
3	A'	3185	3166	1.00	93.19	0.73	0.84
4	A'	2813	2796	109.30	175.35	0.32	0.48
5	A'	1692	1682	356.49	154.74	0.33	0.50
6	A'	1550	1540	9.66	2.04	0.63	0.78
7	A'	1466	1457	41.23	102.49	0.24	0.39
8	A'	1387	1378	28.06	25.80	0.52	0.69
9	A'	1332	1324	0.22	19.60	0.11	0.20
10	A'	1267	1259	38.68	7.87	0.45	0.62
11	A'	1195	1188	0.67	9.79	0.19	0.32
12	A'	1151	1144	4.82	2.10	0.09	0.16
13	A'	1073	1066	11.43	15.80	0.11	0.20
14	A'	1007	1001	41.69	2.82	0.47	0.64
15	A'	911	906	15.49	10.99	0.11	0.20
16	A'	865	860	9.61	5.41	0.75	0.86
17	A'	741	736	53.52	2.14	0.45	0.63
18	A'	486	483	0.85	10.64	0.23	0.38
19	A'	196	195	5.11	0.95	0.67	0.81
20	A"	957	951	0.30	1.34	0.75	0.86
21	A"	846	841	1.89	0.37	0.75	0.86
22	A"	794	789	3.20	0.74	0.75	0.86
23	A"	737	733	65.20	1.13	0.75	0.86
24	A"	635	631	0.03	0.70	0.75	0.86
25	A"	587	583	8.13	0.10	0.75	0.86
26	A"	292	290	11.72	0.58	0.75	0.86
27	A"	132	131	1.04	1.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16853.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 16750.4 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.26768	0.06880	0.05474

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.528	-0.902
C2	-0.525	-1.764
C3	-1.727	-1.084
C4	0.000	0.371
C5	-1.387	0.301
C6	0.894	1.522
O7	2.122	1.479
H8	-0.268	-2.825
H9	-2.724	-1.530
H10	-2.068	1.157
H11	0.336	2.500

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3603	2.2615	1.3787	2.2616	2.4518	2.8657	2.0813	3.3116	3.3133	3.4081
C2	1.3603		1.3805	2.1987	2.2377	3.5790	4.1859	1.0923	2.2110	3.3029	4.3503
C3	2.2615	1.3805		2.2580	1.4261	3.6953	4.6236	2.2716	1.0927	2.2662	4.1354
C4	1.3787	2.1987	2.2580		1.3888	1.4568	2.3935	3.2080	3.3220	2.2123	2.1554
C5	2.2616	2.2377	1.4261	1.3888		2.5867	3.7012	3.3209	2.2676	1.0934	2.7939
C6	2.4518	3.5790	3.6953	1.4568	2.5867		1.2290	4.5000	4.7331	2.9842	1.1259
O7	2.8657	4.1859	4.6236	2.3935	3.7012	1.2290		4.9234	5.7040	4.2024	2.0570
H8	2.0813	1.0923	2.2716	3.2080	3.3209	4.5000	4.9234		2.7762	4.3700	5.3600
H9	3.3116	2.2110	1.0927	3.3220	2.2676	4.7331	5.7040	2.7762		2.7657	5.0607
H10	3.3133	3.3029	2.2662	2.2123	1.0934	2.9842	4.2024	4.3700	2.7657		2.7546
H11	3.4081	4.3503	4.1354	2.1554	2.7939	1.1259	2.0570	5.3600	5.0607	2.7546

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.201	O1	C2	H8	115.685
O1	C4	C5	109.610	O1	C4	C6	119.666
C2	O1	C4	106.787	C2	C3	C5	105.734
C2	C3	H9	126.368	C3	C2	H8	133.114
C3	C5	C4	106.667	C3	C5	H10	127.688
C4	C5	H10	125.645	C4	C6	O7	125.825
C4	C6	H11	112.506	C5	C3	H9	127.897
C5	C4	C6	130.724	O7	C6	H11	121.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.505
2	C	0.111
3	C	0.911
4	C	0.432
5	C	0.867
6	C	0.647
7	O	-0.547
8	H	-0.522
9	H	-0.502
10	H	-0.608
11	H	-0.283

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

	x	y	z	Total
	-4.157	-1.442	0.000	4.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.661	-3.204	0.000
y	-3.204	-34.810	0.000
z	0.000	0.000	-41.610

Traceless
	x	y	z
x	-6.451	-3.204	0.000
y	-3.204	8.326	0.000
z	0.000	0.000	-1.875

Polar
3z²-r²	-3.751
x²-y²	-9.851
xy	-3.204
xz	0.000
yz	0.000

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

	x	y	z
x	12.784	2.443	0.000
y	2.443	13.034	0.000
z	0.000	0.000	6.126

<r²> (average value of r²) Å²

<r²>	194.119
(<r²>)^1/2	13.933

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.006348
Energy at 298.15K	-343.011028
HF Energy	-343.006348
Nuclear repulsion energy	268.487597

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 PBEPBEultrafine/aug-cc-pVDZ

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'	3215	3196	0.07	204.53	0.11	0.20
2	A'	3204	3185	0.93	31.28	0.45	0.62
3	A'	3188	3168	0.65	96.56	0.72	0.84
4	A'	2834	2816	99.07	183.76	0.32	0.49
5	A'	1683	1673	288.20	123.46	0.36	0.53
6	A'	1560	1551	69.23	13.34	0.35	0.52
7	A'	1459	1450	96.43	166.89	0.25	0.39
8	A'	1392	1384	0.07	7.03	0.61	0.76
9	A'	1348	1339	11.75	24.19	0.37	0.54
10	A'	1226	1219	19.70	5.10	0.25	0.40
11	A'	1174	1166	0.89	2.30	0.67	0.80
12	A'	1144	1137	9.55	4.28	0.07	0.14
13	A'	1080	1073	25.60	19.45	0.09	0.17
14	A'	1000	994	38.90	1.16	0.43	0.60
15	A'	925	919	5.33	12.11	0.14	0.25
16	A'	865	860	6.13	4.70	0.68	0.81
17	A'	731	727	61.17	3.76	0.45	0.62
18	A'	482	479	0.90	8.59	0.26	0.41
19	A'	199	198	6.50	0.31	0.26	0.41
20	A"	964	959	0.33	2.08	0.75	0.86
21	A"	853	848	1.53	0.46	0.75	0.86
22	A"	795	790	5.93	0.25	0.75	0.86
23	A"	734	730	60.59	1.56	0.75	0.86
24	A"	622	618	0.15	0.19	0.75	0.86
25	A"	589	585	10.50	0.16	0.75	0.86
26	A"	246	244	12.48	2.04	0.75	0.86
27	A"	155	154	1.94	1.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16832.4 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 16729.7 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.26859	0.06725	0.05378

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.295
C2	1.058	-1.641
C3	-0.290	-1.942
C4	0.000	0.293
C5	-0.975	-0.693
C6	-0.043	1.750
O7	-1.086	2.403
H8	1.962	-2.254
H9	-0.727	-2.944
H10	-2.052	-0.511
H11	0.967	2.245

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3596	2.2583	1.3864	2.2653	2.4221	3.5725	2.0824	3.3081	3.3144	2.5567
C2	1.3596		1.3816	2.2046	2.2433	3.5645	4.5769	1.0922	2.2102	3.3093	3.8867
C3	2.2583	1.3816		2.2543	1.4249	3.7001	4.4173	2.2733	1.0929	2.2703	4.3717
C4	1.3864	2.2046	2.2543		1.3867	1.4569	2.3727	3.2153	3.3180	2.2041	2.1778
C5	2.2653	2.2433	1.4249	1.3867		2.6142	3.0975	3.3260	2.2649	1.0925	3.5213
C6	2.4221	3.5645	3.7001	1.4569	2.6142		1.2311	4.4776	4.7432	3.0244	1.1243
O7	3.5725	4.5769	4.4173	2.3727	3.0975	1.2311		5.5658	5.3588	3.0694	2.0589
H8	2.0824	1.0922	2.2733	3.2153	3.3260	4.4776	5.5658		2.7756	4.3762	4.6079
H9	3.3081	2.2102	1.0929	3.3180	2.2649	4.7432	5.3588	2.7756		2.7708	5.4583
H10	3.3144	3.3093	2.2703	2.2041	1.0925	3.0244	3.0694	4.3762	2.7708		4.0873
H11	2.5567	3.8867	4.3717	2.1778	3.5213	1.1243	2.0589	4.6079	5.4583	4.0873

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.937	O1	C2	H8	115.850
O1	C4	C5	109.546	O1	C4	C6	116.812
C2	O1	C4	106.799	C2	C3	C5	106.121
C2	C3	H9	126.162	C3	C2	H8	133.213
C3	C5	C4	106.597	C3	C5	H10	128.318
C4	C5	H10	125.085	C4	C6	O7	123.724
C4	C6	H11	114.459	C5	C3	H9	127.717
C5	C4	C6	133.642	O7	C6	H11	121.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.472
2	C	0.081
3	C	0.979
4	C	0.355
5	C	0.841
6	C	0.722
7	O	-0.539
8	H	-0.522
9	H	-0.497
10	H	-0.572
11	H	-0.375

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

	x	y	z	Total
	1.474	-3.543	0.000	3.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.139	4.102	0.000
y	4.102	-41.170	0.000
z	0.000	0.000	-41.572

Traceless
	x	y	z
x	2.232	4.102	0.000
y	4.102	-0.815	0.000
z	0.000	0.000	-1.417

Polar
3z²-r²	-2.835
x²-y²	2.031
xy	4.102
xz	0.000
yz	0.000

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

	x	y	z
x	10.546	-1.350	0.000
y	-1.350	15.203	0.000
z	0.000	0.000	6.081

<r²> (average value of r²) Å²

<r²>	196.358
(<r²>)^1/2	14.013

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)