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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-343.352508
Energy at 298.15K	-343.357446
HF Energy	-343.352508
Nuclear repulsion energy	273.060473

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 wB97X-D/cc-pVTZ

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'	3298	3153	0.08	155.12	0.13	0.23
2	A'	3279	3135	0.13	43.19	0.54	0.70
3	A'	3269	3125	1.18	77.63	0.65	0.79
4	A'	2926	2797	98.05	141.13	0.30	0.46
5	A'	1822	1742	352.52	141.44	0.34	0.50
6	A'	1637	1565	10.23	15.70	0.42	0.60
7	A'	1534	1467	45.18	112.64	0.28	0.43
8	A'	1455	1391	44.16	51.15	0.39	0.56
9	A'	1410	1348	0.11	19.61	0.11	0.20
10	A'	1323	1265	48.72	7.46	0.43	0.60
11	A'	1263	1208	4.99	12.89	0.41	0.58
12	A'	1216	1162	9.52	4.55	0.14	0.24
13	A'	1128	1078	10.36	12.21	0.37	0.54
14	A'	1046	1000	43.07	6.48	0.39	0.56
15	A'	966	923	18.08	4.91	0.08	0.16
16	A'	910	870	11.43	7.53	0.71	0.83
17	A'	777	742	70.14	1.54	0.75	0.86
18	A'	505	483	1.01	6.56	0.28	0.44
19	A'	204	195	6.05	0.95	0.64	0.78
20	A"	1026	981	0.09	2.75	0.75	0.86
21	A"	930	889	1.30	0.82	0.75	0.86
22	A"	874	836	4.24	0.35	0.75	0.86
23	A"	796	761	66.63	0.06	0.75	0.86
24	A"	668	639	0.57	1.88	0.75	0.86
25	A"	620	593	8.18	0.18	0.75	0.86
26	A"	294	281	13.51	0.53	0.75	0.86
27	A"	135	129	1.75	1.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17655.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 16878.2 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 wB97X-D/cc-pVTZ

A	B	C
0.27612	0.07053	0.05618

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.507	-0.895
C2	-0.536	-1.736
C3	-1.712	-1.061
C4	0.000	0.361
C5	-1.361	0.314
C6	0.903	1.502
O7	2.104	1.440
H8	-0.296	-2.785
H9	-2.698	-1.491
H10	-2.023	1.163
H11	0.369	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3398	2.2256	1.3539	2.2251	2.4293	2.8289	2.0539	3.2600	3.2612	3.3697
C2	1.3398		1.3568	2.1642	2.2101	3.5434	4.1301	1.0757	2.1764	3.2586	4.3043
C3	2.2256	1.3568		2.2254	1.4187	3.6615	4.5629	2.2311	1.0754	2.2455	4.1001
C4	1.3539	2.1642	2.2254		1.3621	1.4553	2.3649	3.1595	3.2721	2.1763	2.1434
C5	2.2251	2.2101	1.4187	1.3621		2.5568	3.6438	3.2767	2.2457	1.0766	2.7659
C6	2.4293	3.5434	3.6615	1.4553	2.5568		1.2031	4.4516	4.6820	2.9451	1.1073
O7	2.8289	4.1301	4.5629	2.3649	3.6438	1.2031		4.8594	5.6259	4.1363	2.0192
H8	2.0539	1.0757	2.2311	3.1595	3.2767	4.4516	4.8594		2.7283	4.3091	5.2989
H9	3.2600	2.1764	1.0754	3.2721	2.2457	4.6820	5.6259	2.7283		2.7383	5.0107
H10	3.2612	3.2586	2.2455	2.1763	1.0766	2.9451	4.1363	4.3091	2.7383		2.7262
H11	3.3697	4.3043	4.1001	2.1434	2.7659	1.1073	2.0192	5.2989	5.0107	2.7262

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.238	O1	C2	H8	116.057
O1	C4	C5	110.025	O1	C4	C6	119.675
C2	O1	C4	106.913	C2	C3	C5	105.527
C2	C3	H9	126.586	C3	C2	H8	132.704
C3	C5	C4	106.296	C3	C5	H10	127.753
C4	C5	H10	125.951	C4	C6	O7	125.379
C4	C6	H11	112.830	C5	C3	H9	127.887
C5	C4	C6	130.300	O7	C6	H11	121.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.113
2	C	0.014
3	C	-0.166
4	C	0.145
5	C	-0.192
6	C	0.112
7	O	-0.264
8	H	0.133
9	H	0.133
10	H	0.138
11	H	0.060

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

	x	y	z	Total
	-3.908	-1.068	0.000	4.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.718	-2.987	0.000
y	-2.987	-33.531	0.000
z	0.000	0.000	-40.875

Traceless
	x	y	z
x	-6.515	-2.987	0.000
y	-2.987	8.765	0.000
z	0.000	0.000	-2.250

Polar
3z²-r²	-4.501
x²-y²	-10.187
xy	-2.987
xz	0.000
yz	0.000

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

	x	y	z
x	11.152	1.871	0.000
y	1.871	10.961	0.000
z	0.000	0.000	4.834

<r²> (average value of r²) Å²

<r²>	189.171
(<r²>)^1/2	13.754

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-343.353699
Energy at 298.15K	-343.358617
HF Energy	-343.353699
Nuclear repulsion energy	272.248754

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 wB97X-D/cc-pVTZ

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'	3298	3153	0.30	165.99	0.13	0.22
2	A'	3287	3142	0.58	20.27	0.61	0.76
3	A'	3273	3129	0.77	80.81	0.75	0.85
4	A'	2944	2814	90.93	150.36	0.30	0.46
5	A'	1816	1736	287.06	103.24	0.36	0.53
6	A'	1644	1572	60.82	35.55	0.36	0.53
7	A'	1526	1459	112.83	202.32	0.27	0.43
8	A'	1464	1400	5.22	13.65	0.67	0.80
9	A'	1414	1352	11.65	25.37	0.35	0.51
10	A'	1279	1223	25.97	5.66	0.50	0.67
11	A'	1263	1208	6.05	4.96	0.25	0.40
12	A'	1201	1148	16.13	6.74	0.16	0.27
13	A'	1133	1083	24.89	15.38	0.38	0.55
14	A'	1040	994	39.96	5.56	0.35	0.52
15	A'	979	936	8.40	5.37	0.14	0.24
16	A'	910	870	7.67	6.29	0.75	0.85
17	A'	765	731	81.02	2.78	0.71	0.83
18	A'	503	481	0.67	5.02	0.32	0.49
19	A'	210	201	6.88	0.36	0.38	0.55
20	A"	1034	988	0.03	4.13	0.75	0.86
21	A"	937	895	1.55	1.00	0.75	0.86
22	A"	881	842	5.06	0.10	0.75	0.86
23	A"	795	760	62.80	0.19	0.75	0.86
24	A"	658	629	0.59	0.82	0.75	0.86
25	A"	621	594	10.80	0.32	0.75	0.86
26	A"	251	240	13.41	1.52	0.75	0.86
27	A"	156	149	3.48	0.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17640.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 16863.9 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 wB97X-D/cc-pVTZ

A	B	C
0.27774	0.06885	0.05517

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.241	-0.275
C2	1.070	-1.604
C3	-0.249	-1.925
C4	0.000	0.283
C5	-0.949	-0.692
C6	-0.076	1.737
O7	-1.113	2.350
H8	1.967	-2.198
H9	-0.664	-2.917
H10	-2.011	-0.526
H11	0.906	2.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3405	2.2233	1.3601	2.2286	2.4038	3.5256	2.0557	3.2576	3.2617	2.5435
C2	1.3405		1.3573	2.1693	2.2151	3.5319	4.5171	1.0756	2.1751	3.2645	3.8544
C3	2.2233	1.3573		2.2221	1.4181	3.6660	4.3622	2.2324	1.0756	2.2504	4.3287
C4	1.3601	2.1693	2.2221		1.3601	1.4557	2.3480	3.1658	3.2685	2.1680	2.1625
C5	2.2286	2.2151	1.4181	1.3601		2.5806	3.0468	3.2814	2.2437	1.0757	3.4746
C6	2.4038	3.5319	3.6660	1.4557	2.5806		1.2050	4.4331	4.6911	2.9776	1.1061
O7	3.5256	4.5171	4.3622	2.3480	3.0468	1.2050		5.4928	5.2870	3.0137	2.0210
H8	2.0557	1.0756	2.2324	3.1658	3.2814	4.4331	5.4928		2.7275	4.3152	4.5695
H9	3.2576	2.1751	1.0756	3.2685	2.2437	4.6911	5.2870	2.7275		2.7448	5.3974
H10	3.2617	3.2645	2.2504	2.1680	1.0757	2.9776	3.0137	4.3152	2.7448		4.0246
H11	2.5435	3.8544	4.3287	2.1625	3.4746	1.1061	2.0210	4.5695	5.3974	4.0246

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.999	O1	C2	H8	116.182
O1	C4	C5	110.019	O1	C4	C6	117.188
C2	O1	C4	106.885	C2	C3	C5	105.884
C2	C3	H9	126.393	C3	C2	H8	132.819
C3	C5	C4	106.213	C3	C5	H10	128.433
C4	C5	H10	125.354	C4	C6	O7	123.613
C4	C6	H11	114.473	C5	C3	H9	127.723
C5	C4	C6	132.793	O7	C6	H11	121.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.141
2	C	0.004
3	C	-0.153
4	C	0.135
5	C	-0.175
6	C	0.121
7	O	-0.272
8	H	0.133
9	H	0.132
10	H	0.148
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
	1.550	-3.099	0.000	3.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.347	4.056	0.000
y	4.056	-39.743	0.000
z	0.000	0.000	-40.844

Traceless
	x	y	z
x	1.947	4.056	0.000
y	4.056	-0.147	0.000
z	0.000	0.000	-1.799

Polar
3z²-r²	-3.598
x²-y²	1.396
xy	4.056
xz	0.000
yz	0.000

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

	x	y	z
x	9.329	-1.046	0.000
y	-1.046	12.715	0.000
z	0.000	0.000	4.814

<r²> (average value of r²) Å²

<r²>	191.426
(<r²>)^1/2	13.836

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)