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/3-21G

	hartrees
Energy at 0K	-341.088781
Energy at 298.15K	-341.093732
HF Energy	-341.088781
Nuclear repulsion energy	269.319772

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/3-21G

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'	3347	3224	0.31	118.83	0.13	0.23
2	A'	3320	3198	1.06	51.55	0.40	0.57
3	A'	3306	3185	0.48	63.73	0.69	0.82
4	A'	2948	2840	102.22	110.62	0.31	0.48
5	A'	1742	1678	195.56	113.76	0.33	0.49
6	A'	1606	1547	2.31	6.40	0.42	0.59
7	A'	1504	1448	35.03	78.27	0.38	0.55
8	A'	1448	1395	41.29	57.36	0.26	0.42
9	A'	1414	1362	4.45	7.39	0.57	0.72
10	A'	1293	1245	34.64	3.90	0.67	0.80
11	A'	1267	1220	1.57	7.31	0.62	0.77
12	A'	1181	1138	5.22	7.01	0.18	0.31
13	A'	1094	1054	5.17	8.37	0.47	0.64
14	A'	1069	1029	32.64	2.93	0.47	0.64
15	A'	936	902	7.81	6.32	0.25	0.40
16	A'	921	887	21.98	8.33	0.45	0.62
17	A'	764	736	62.91	1.64	0.54	0.70
18	A'	503	484	1.13	8.29	0.33	0.50
19	A'	192	184	3.40	1.26	0.66	0.80
20	A"	1077	1037	0.55	7.36	0.75	0.86
21	A"	952	917	0.24	1.30	0.75	0.86
22	A"	889	856	9.59	0.04	0.75	0.86
23	A"	803	774	84.17	0.62	0.75	0.86
24	A"	680	655	0.03	3.52	0.75	0.86
25	A"	626	603	9.73	0.63	0.75	0.86
26	A"	309	297	14.75	0.71	0.75	0.86
27	A"	151	145	0.37	1.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17668.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 17020.5 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 HSEh1PBE/3-21G

A	B	C
0.26940	0.06848	0.05460

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.558	-0.908
C2	-0.499	-1.799
C3	-1.688	-1.124
C4	0.000	0.369
C5	-1.368	0.267
C6	0.840	1.544
O7	2.071	1.571
H8	-0.238	-2.841
H9	-2.671	-1.562
H10	-2.062	1.091
H11	0.222	2.463

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3820	2.2568	1.3935	2.2566	2.4686	2.9047	2.0909	3.2952	3.2964	3.3875
C2	1.3820		1.3673	2.2238	2.2415	3.6009	4.2380	1.0749	2.1856	3.2859	4.3217
C3	2.2568	1.3673		2.2535	1.4281	3.6758	4.6259	2.2474	1.0763	2.2472	4.0638
C4	1.3935	2.2238	2.2535		1.3716	1.4449	2.3952	3.2189	3.2960	2.1853	2.1057
C5	2.2566	2.2415	1.4281	1.3716		2.5503	3.6780	3.3078	2.2463	1.0776	2.7105
C6	2.4686	3.6009	3.6758	1.4449	2.5503		1.2318	4.5164	4.6880	2.9372	1.1066
O7	2.9047	4.2380	4.6259	2.3952	3.6780	1.2318		4.9806	5.6843	4.1613	2.0527
H8	2.0909	1.0749	2.2474	3.2189	3.3078	4.5164	4.9806		2.7491	4.3353	5.3240
H9	3.2952	2.1856	1.0763	3.2960	2.2463	4.6880	5.6843	2.7491		2.7225	4.9568
H10	3.2964	3.2859	2.2472	2.1853	1.0776	2.9372	4.1613	4.3353	2.7225		2.6643
H11	3.3875	4.3217	4.0638	2.1057	2.7105	1.1066	2.0527	5.3240	4.9568	2.6643

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.341	O1	C2	H8	116.092
O1	C4	C5	109.392	O1	C4	C6	120.842
C2	O1	C4	106.491	C2	C3	C5	106.591
C2	C3	H9	126.461	C3	C2	H8	133.567
C3	C5	C4	107.184	C3	C5	H10	126.923
C4	C5	H10	125.893	C4	C6	O7	126.794
C4	C6	H11	110.535	C5	C3	H9	126.948
C5	C4	C6	129.766	O7	C6	H11	122.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.489
2	C	0.085
3	C	-0.289
4	C	0.206
5	C	-0.237
6	C	0.228
7	O	-0.435
8	H	0.265
9	H	0.238
10	H	0.241
11	H	0.187

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

	x	y	z	Total
	-3.992	-1.296	0.000	4.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.047	-2.884	0.000
y	-2.884	-33.570	0.000
z	0.000	0.000	-41.608

Traceless
	x	y	z
x	-5.458	-2.884	0.000
y	-2.884	8.757	0.000
z	0.000	0.000	-3.299

Polar
3z²-r²	-6.599
x²-y²	-9.476
xy	-2.884
xz	0.000
yz	0.000

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

	x	y	z
x	9.616	1.838	0.000
y	1.838	9.773	0.000
z	0.000	0.000	2.407

<r²> (average value of r²) Å²

<r²>	193.641
(<r²>)^1/2	13.915

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-341.092261
Energy at 298.15K	-341.097212
HF Energy	-341.092261
Nuclear repulsion energy	269.040564

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/3-21G

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'	3347	3225	0.26	123.70	0.13	0.23
2	A'	3327	3205	2.70	28.93	0.31	0.48
3	A'	3312	3191	0.31	74.60	0.72	0.84
4	A'	2992	2882	96.32	122.83	0.32	0.49
5	A'	1736	1673	141.77	74.30	0.36	0.52
6	A'	1620	1561	51.30	36.53	0.33	0.50
7	A'	1496	1441	92.92	150.27	0.32	0.49
8	A'	1462	1408	1.80	4.56	0.57	0.73
9	A'	1406	1354	11.80	16.09	0.53	0.69
10	A'	1279	1232	29.81	5.30	0.75	0.86
11	A'	1247	1201	5.68	0.77	0.73	0.84
12	A'	1178	1135	5.62	9.87	0.16	0.27
13	A'	1093	1053	16.79	9.36	0.52	0.69
14	A'	1055	1017	28.40	1.16	0.40	0.57
15	A'	955	920	6.68	6.08	0.12	0.21
16	A'	924	890	5.12	7.24	0.72	0.84
17	A'	769	741	71.63	2.25	0.66	0.80
18	A'	498	480	0.94	7.28	0.37	0.54
19	A'	185	179	7.09	0.33	0.43	0.61
20	A"	1088	1048	0.42	8.38	0.75	0.86
21	A"	958	923	0.65	1.71	0.75	0.86
22	A"	900	867	10.93	0.27	0.75	0.86
23	A"	802	772	78.71	0.77	0.75	0.86
24	A"	673	648	0.37	0.77	0.75	0.86
25	A"	626	603	14.55	1.34	0.75	0.86
26	A"	286	276	18.17	2.01	0.75	0.86
27	A"	174	167	1.14	1.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17694.5 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 17045.1 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/3-21G

A	B	C
0.27103	0.06751	0.05405

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.295	-0.212
C2	1.164	-1.590
C3	-0.159	-1.939
C4	0.000	0.305
C5	-0.906	-0.721
C6	-0.178	1.736
O7	-1.278	2.296
H8	2.080	-2.153
H9	-0.553	-2.940
H10	-1.976	-0.603
H11	0.781	2.282

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3841	2.2573	1.3947	2.2592	2.4428	3.5939	2.0930	3.2954	3.2944	2.5466
C2	1.3841		1.3678	2.2236	2.2445	3.5867	4.5900	1.0749	2.1844	3.2912	3.8908
C3	2.2573	1.3678		2.2490	1.4283	3.6750	4.3806	2.2487	1.0765	2.2552	4.3239
C4	1.3947	2.2236	2.2490		1.3685	1.4427	2.3666	3.2193	3.2917	2.1743	2.1259
C5	2.2592	2.2445	1.4283	1.3685		2.5631	3.0406	3.3108	2.2468	1.0766	3.4444
C6	2.4428	3.5867	3.6750	1.4427	2.5631		1.2346	4.4968	4.6916	2.9503	1.1031
O7	3.5939	4.5900	4.3806	2.3666	3.0406	1.2346		5.5740	5.2867	2.9821	2.0590
H8	2.0930	1.0749	2.2487	3.2193	3.3108	4.4968	5.5740		2.7482	4.3416	4.6209
H9	3.2954	2.1844	1.0765	3.2917	2.2468	4.6916	5.2867	2.7482		2.7363	5.3899
H10	3.2944	3.2912	2.2552	2.1743	1.0766	2.9503	2.9821	4.3416	2.7363		3.9902
H11	2.5466	3.8908	4.3239	2.1259	3.4444	1.1031	2.0590	4.6209	5.3899	3.9902

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.220	O1	C2	H8	116.113
O1	C4	C5	109.685	O1	C4	C6	118.835
C2	O1	C4	106.301	C2	C3	C5	106.763
C2	C3	H9	126.265	C3	C2	H8	133.668
C3	C5	C4	107.031	C3	C5	H10	127.845
C4	C5	H10	125.124	C4	C6	O7	124.065
C4	C6	H11	112.561	C5	C3	H9	126.972
C5	C4	C6	131.480	O7	C6	H11	123.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.505
2	C	0.080
3	C	-0.291
4	C	0.200
5	C	-0.210
6	C	0.211
7	O	-0.442
8	H	0.263
9	H	0.238
10	H	0.254
11	H	0.202

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

	x	y	z	Total
	1.358	-3.181	0.000	3.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.901	3.375	0.000
y	3.375	-38.485	0.000
z	0.000	0.000	-41.562

Traceless
	x	y	z
x	1.123	3.375	0.000
y	3.375	1.747	0.000
z	0.000	0.000	-2.869

Polar
3z²-r²	-5.739
x²-y²	-0.416
xy	3.375
xz	0.000
yz	0.000

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

	x	y	z
x	8.136	-1.264	0.000
y	-1.264	11.135	0.000
z	0.000	0.000	2.396

<r²> (average value of r²) Å²

<r²>	194.678
(<r²>)^1/2	13.953

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)