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 HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-343.017842
Energy at 298.15K	-343.022737
HF Energy	-343.017842
Nuclear repulsion energy	271.928596

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 HSEh1PBE/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'	3308	3182	0.03	161.35	0.12	0.22
2	A'	3287	3162	0.31	48.26	0.41	0.58
3	A'	3276	3151	0.96	86.90	0.69	0.82
4	A'	2919	2808	114.49	147.02	0.31	0.48
5	A'	1822	1753	329.85	121.16	0.34	0.50
6	A'	1635	1573	8.52	9.67	0.43	0.60
7	A'	1535	1477	49.30	101.53	0.31	0.47
8	A'	1450	1395	38.18	33.11	0.44	0.62
9	A'	1392	1339	1.33	12.11	0.11	0.19
10	A'	1330	1279	41.26	8.69	0.34	0.51
11	A'	1250	1202	1.62	8.61	0.51	0.67
12	A'	1209	1163	6.47	3.12	0.13	0.23
13	A'	1116	1074	13.22	11.05	0.31	0.47
14	A'	1033	994	44.65	3.88	0.35	0.51
15	A'	960	924	16.97	5.61	0.12	0.21
16	A'	900	865	9.35	6.81	0.74	0.85
17	A'	773	743	62.39	1.27	0.69	0.81
18	A'	504	485	1.15	7.79	0.32	0.49
19	A'	197	189	5.18	0.93	0.67	0.80
20	A"	1018	979	0.06	4.78	0.75	0.86
21	A"	907	872	1.02	1.06	0.75	0.86
22	A"	850	817	3.42	0.14	0.75	0.86
23	A"	783	753	56.11	0.44	0.75	0.86
24	A"	666	641	0.61	2.99	0.75	0.86
25	A"	613	590	7.67	0.20	0.75	0.86
26	A"	299	288	11.33	0.60	0.75	0.86
27	A"	139	134	1.06	1.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17584.0 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 16914.1 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 HSEh1PBE/cc-pVDZ

A	B	C
0.27272	0.07021	0.05583

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.511	-0.893
C2	-0.531	-1.740
C3	-1.720	-1.063
C4	0.000	0.366
C5	-1.373	0.315
C6	0.905	1.504
O7	2.113	1.438
H8	-0.283	-2.797
H9	-2.714	-1.501
H10	-2.044	1.170
H11	0.361	2.482

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3429	2.2379	1.3591	2.2380	2.4292	2.8281	2.0627	3.2822	3.2843	3.3786
C2	1.3429		1.3679	2.1715	2.2198	3.5471	4.1336	1.0861	2.1957	3.2792	4.3147
C3	2.2379	1.3679		2.2362	1.4207	3.6713	4.5768	2.2522	1.0863	2.2563	4.1105
C4	1.3591	2.1715	2.2362		1.3737	1.4537	2.3693	3.1755	3.2943	2.1964	2.1465
C5	2.2380	2.2198	1.4207	1.3737		2.5692	3.6623	3.2969	2.2575	1.0873	2.7752
C6	2.4292	3.5471	3.6713	1.4537	2.5692		1.2104	4.4617	4.7038	2.9675	1.1192
O7	2.8281	4.1336	4.5768	2.3693	3.6623	1.2104		4.8653	5.6514	4.1658	2.0403
H8	2.0627	1.0861	2.2522	3.1755	3.2969	4.4617	4.8653		2.7549	4.3402	5.3180
H9	3.2822	2.1957	1.0863	3.2943	2.2575	4.7038	5.6514	2.7549		2.7539	5.0318
H10	3.2843	3.2792	2.2563	2.1964	1.0873	2.9675	4.1658	4.3402	2.7539		2.7392
H11	3.3786	4.3147	4.1105	2.1465	2.7752	1.1192	2.0403	5.3180	5.0318	2.7392

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.289	O1	C2	H8	115.841
O1	C4	C5	109.960	O1	C4	C6	119.412
C2	O1	C4	106.964	C2	C3	C5	105.491
C2	C3	H9	126.562	C3	C2	H8	132.870
C3	C5	C4	106.296	C3	C5	H10	127.722
C4	C5	H10	125.982	C4	C6	O7	125.338
C4	C6	H11	112.429	C5	C3	H9	127.946
C5	C4	C6	130.628	O7	C6	H11	122.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.155
2	C	0.121
3	C	-0.038
4	C	0.084
5	C	-0.041
6	C	0.164
7	O	-0.208
8	H	0.036
9	H	0.021
10	H	0.017
11	H	-0.001

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

	x	y	z	Total
	-3.706	-1.191	0.000	3.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.037	-2.813	0.000
y	-2.813	-33.679	0.000
z	0.000	0.000	-40.794

Traceless
	x	y	z
x	-5.800	-2.813	0.000
y	-2.813	8.236	0.000
z	0.000	0.000	-2.436

Polar
3z²-r²	-4.872
x²-y²	-9.357
xy	-2.813
xz	0.000
yz	0.000

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

	x	y	z
x	10.606	1.896	0.000
y	1.896	10.694	0.000
z	0.000	0.000	3.638

<r²> (average value of r²) Å²

<r²>	190.122
(<r²>)^1/2	13.788

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-343.019571
Energy at 298.15K	-343.024464
HF Energy	-343.019571
Nuclear repulsion energy	271.155379

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 HSEh1PBE/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'	3309	3182	0.12	172.53	0.12	0.22
2	A'	3298	3172	1.36	23.86	0.48	0.65
3	A'	3280	3155	0.60	91.62	0.73	0.84
4	A'	2938	2826	109.65	163.13	0.32	0.48
5	A'	1816	1747	275.25	92.49	0.36	0.53
6	A'	1643	1581	59.49	27.46	0.36	0.53
7	A'	1527	1469	104.75	161.57	0.30	0.46
8	A'	1457	1402	2.31	9.58	0.74	0.85
9	A'	1403	1349	13.53	19.20	0.38	0.55
10	A'	1279	1230	23.05	4.48	0.23	0.37
11	A'	1256	1208	3.44	3.72	0.72	0.84
12	A'	1195	1150	10.99	2.70	0.12	0.22
13	A'	1124	1081	26.73	14.82	0.28	0.44
14	A'	1025	986	45.16	2.00	0.25	0.40
15	A'	973	936	5.23	5.54	0.17	0.29
16	A'	899	865	5.69	6.08	0.75	0.86
17	A'	761	732	68.41	2.74	0.62	0.77
18	A'	503	484	1.10	6.42	0.38	0.55
19	A'	202	194	6.69	0.26	0.37	0.54
20	A"	1029	990	0.16	6.27	0.75	0.86
21	A"	916	881	1.41	1.38	0.75	0.86
22	A"	857	825	4.99	0.25	0.75	0.86
23	A"	782	752	51.86	0.49	0.75	0.86
24	A"	657	632	0.31	1.17	0.75	0.86
25	A"	616	593	10.80	0.50	0.75	0.86
26	A"	261	251	11.92	1.84	0.75	0.86
27	A"	164	158	1.91	1.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17584.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 16914.2 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 HSEh1PBE/cc-pVDZ

A	B	C
0.27380	0.06862	0.05487

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.256	-0.242
C2	1.117	-1.579
C3	-0.204	-1.935
C4	0.000	0.289
C5	-0.933	-0.717
C6	-0.122	1.737
O7	-1.185	2.319
H8	2.039	-2.152
H9	-0.598	-2.947
H10	-2.010	-0.572
H11	0.857	2.276

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3441	2.2362	1.3636	2.2407	2.4115	3.5383	2.0647	3.2803	3.2830	2.5495
C2	1.3441		1.3687	2.1758	2.2244	3.5396	4.5270	1.0860	2.1946	3.2851	3.8637
C3	2.2362	1.3687		2.2329	1.4197	3.6729	4.3658	2.2541	1.0865	2.2623	4.3431
C4	1.3636	2.1758	2.2329		1.3719	1.4536	2.3513	3.1806	3.2909	2.1865	2.1648
C5	2.2407	2.2244	1.4197	1.3719		2.5845	3.0464	3.3012	2.2559	1.0862	3.4880
C6	2.4115	3.5396	3.6729	1.4536	2.5845		1.2123	4.4494	4.7088	2.9827	1.1180
O7	3.5383	4.5270	4.3658	2.3513	3.0464	1.2123		5.5128	5.2994	3.0066	2.0431
H8	2.0647	1.0860	2.2541	3.1806	3.3012	4.4494	5.5128		2.7547	4.3467	4.5836
H9	3.2803	2.1946	1.0865	3.2909	2.2559	4.7088	5.2994	2.7547		2.7634	5.4229
H10	3.2830	3.2851	2.2623	2.1865	1.0862	2.9827	3.0066	4.3467	2.7634		4.0417
H11	2.5495	3.8637	4.3431	2.1648	3.4880	1.1180	2.0431	4.5836	5.4229	4.0417

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.036	O1	C2	H8	115.939
O1	C4	C5	109.993	O1	C4	C6	117.699
C2	O1	C4	106.942	C2	C3	C5	105.811
C2	C3	H9	126.343	C3	C2	H8	133.025
C3	C5	C4	106.218	C3	C5	H10	128.559
C4	C5	H10	125.223	C4	C6	O7	123.514
C4	C6	H11	114.028	C5	C3	H9	127.845
C5	C4	C6	132.308	O7	C6	H11	122.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.174
2	C	0.115
3	C	-0.035
4	C	0.052
5	C	-0.016
6	C	0.182
7	O	-0.212
8	H	0.034
9	H	0.021
10	H	0.022
11	H	0.010

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

	x	y	z	Total
	1.537	-3.047	0.000	3.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.201	3.566	0.000
y	3.566	-39.262	0.000
z	0.000	0.000	-40.766

Traceless
	x	y	z
x	1.814	3.566	0.000
y	3.566	0.221	0.000
z	0.000	0.000	-2.035

Polar
3z²-r²	-4.070
x²-y²	1.062
xy	3.566
xz	0.000
yz	0.000

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

	x	y	z
x	8.940	-1.127	0.000
y	-1.127	12.358	0.000
z	0.000	0.000	3.629

<r²> (average value of r²) Å²

<r²>	192.257
(<r²>)^1/2	13.866

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)