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/TZVP

	hartrees
Energy at 0K	-343.074608
Energy at 298.15K	-343.079311
HF Energy	-343.074608
Nuclear repulsion energy	270.243555

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/TZVP

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'	3210	3174	0.02	176.52	0.12	0.22
2	A'	3192	3156	0.29	55.79	0.38	0.55
3	A'	3182	3146	0.74	84.83	0.70	0.82
4	A'	2803	2771	114.24	157.78	0.32	0.49
5	A'	1702	1683	325.59	127.15	0.33	0.50
6	A'	1549	1532	8.61	3.17	0.58	0.73
7	A'	1465	1448	42.73	87.87	0.29	0.45
8	A'	1391	1375	33.32	33.55	0.43	0.60
9	A'	1352	1337	0.49	19.18	0.11	0.19
10	A'	1258	1244	44.34	6.84	0.50	0.67
11	A'	1207	1193	0.97	8.65	0.27	0.43
12	A'	1155	1142	4.94	2.80	0.12	0.21
13	A'	1080	1067	11.74	12.77	0.17	0.29
14	A'	1018	1007	42.56	2.64	0.44	0.61
15	A'	916	905	16.92	9.33	0.09	0.17
16	A'	874	864	8.83	7.18	0.75	0.86
17	A'	746	737	58.41	2.20	0.53	0.69
18	A'	489	483	0.74	10.16	0.30	0.47
19	A'	199	197	4.90	1.13	0.66	0.80
20	A"	961	950	0.44	2.97	0.75	0.86
21	A"	844	835	0.67	1.27	0.75	0.86
22	A"	800	791	6.98	0.00	0.75	0.86
23	A"	743	734	67.41	0.15	0.75	0.86
24	A"	629	622	1.46	1.32	0.75	0.86
25	A"	576	569	5.20	0.14	0.75	0.86
26	A"	287	284	11.18	0.68	0.75	0.86
27	A"	130	129	0.96	1.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16878.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 16686.2 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 PBEPBEultrafine/TZVP

A	B	C
0.26979	0.06924	0.05510

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.525	-0.902
C2	-0.529	-1.758
C3	-1.721	-1.077
C4	0.000	0.370
C5	-1.380	0.303
C6	0.894	1.516
O7	2.116	1.472
H8	-0.276	-2.813
H9	-2.714	-1.516
H10	-2.058	1.152
H11	0.340	2.490

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3572	2.2530	1.3766	2.2541	2.4465	2.8586	2.0720	3.2967	3.3000	3.3974
C2	1.3572		1.3731	2.1927	2.2291	3.5697	4.1749	1.0854	2.1986	3.2867	4.3357
C3	2.2530	1.3731		2.2488	1.4209	3.6829	4.6070	2.2590	1.0856	2.2538	4.1198
C4	1.3766	2.1927	2.2488		1.3818	1.4534	2.3858	3.1954	3.3052	2.2012	2.1469
C5	2.2541	2.2291	1.4209	1.3818		2.5778	3.6866	3.3054	2.2553	1.0865	2.7830
C6	2.4465	3.5697	3.6829	1.4534	2.5778		1.2226	4.4848	4.7130	2.9743	1.1203
O7	2.8586	4.1749	4.6070	2.3858	3.6866	1.2226		4.9082	5.6799	4.1861	2.0464
H8	2.0720	1.0854	2.2590	3.1954	3.3054	4.4848	4.9082		2.7616	4.3468	5.3390
H9	3.2967	2.1986	1.0856	3.3052	2.2553	4.7130	5.6799	2.7616		2.7472	5.0376
H10	3.3000	3.2867	2.2538	2.2012	1.0865	2.9743	4.1861	4.3468	2.7472		2.7463
H11	3.3974	4.3357	4.1198	2.1469	2.7830	1.1203	2.0464	5.3390	5.0376	2.7463

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.213	O1	C2	H8	115.604
O1	C4	C5	109.603	O1	C4	C6	119.622
C2	O1	C4	106.648	C2	C3	C5	105.829
C2	C3	H9	126.421	C3	C2	H8	133.183
C3	C5	C4	106.706	C3	C5	H10	127.514
C4	C5	H10	125.780	C4	C6	O7	125.922
C4	C6	H11	112.413	C5	C3	H9	127.750
C5	C4	C6	130.774	O7	C6	H11	121.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.036
2	C	-0.034
3	C	-0.129
4	C	0.112
5	C	-0.092
6	C	-0.072
7	O	-0.228
8	H	0.134
9	H	0.140
10	H	0.148
11	H	0.057

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

	x	y	z	Total
	-4.115	-1.409	0.000	4.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.356	-3.095	0.000
y	-3.095	-34.519	0.000
z	0.000	0.000	-41.482

Traceless
	x	y	z
x	-6.355	-3.095	0.000
y	-3.095	8.400	0.000
z	0.000	0.000	-2.045

Polar
3z²-r²	-4.089
x²-y²	-9.837
xy	-3.095
xz	0.000
yz	0.000

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

	x	y	z
x	11.896	2.256	0.000
y	2.256	11.892	0.000
z	0.000	0.000	5.107

<r²> (average value of r²) Å²

<r²>	192.812
(<r²>)^1/2	13.886

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-343.075733
Energy at 298.15K	-343.080412
HF Energy	-343.075733
Nuclear repulsion energy	269.450873

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/TZVP

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'	3211	3174	0.06	186.48	0.12	0.21
2	A'	3200	3163	1.26	30.10	0.41	0.59
3	A'	3185	3149	0.49	91.17	0.72	0.83
4	A'	2825	2793	102.49	168.83	0.33	0.50
5	A'	1695	1676	263.60	99.06	0.36	0.53
6	A'	1556	1539	61.00	14.23	0.37	0.54
7	A'	1456	1439	106.24	154.98	0.28	0.44
8	A'	1401	1385	0.51	5.20	0.62	0.77
9	A'	1360	1345	12.44	27.34	0.39	0.56
10	A'	1234	1220	23.38	4.62	0.39	0.56
11	A'	1176	1163	3.45	1.37	0.62	0.76
12	A'	1150	1137	10.36	5.91	0.10	0.19
13	A'	1085	1072	25.71	15.75	0.17	0.28
14	A'	1011	999	39.41	1.02	0.34	0.51
15	A'	931	920	5.20	9.82	0.12	0.22
16	A'	874	864	5.94	6.32	0.72	0.84
17	A'	737	728	64.28	3.48	0.56	0.72
18	A'	485	479	0.85	8.65	0.33	0.50
19	A'	201	199	6.39	0.40	0.45	0.63
20	A"	969	958	0.20	3.72	0.75	0.86
21	A"	852	842	1.69	0.90	0.75	0.86
22	A"	803	794	7.77	0.09	0.75	0.86
23	A"	741	732	63.17	0.26	0.75	0.86
24	A"	618	611	2.04	0.63	0.75	0.86
25	A"	576	569	7.26	0.15	0.75	0.86
26	A"	244	241	12.21	1.88	0.75	0.86
27	A"	154	152	1.65	1.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16864.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 16671.8 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/TZVP

A	B	C
0.27096	0.06764	0.05413

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.254	-0.292
C2	1.058	-1.635
C3	-0.283	-1.935
C4	0.000	0.292
C5	-0.967	-0.691
C6	-0.051	1.745
O7	-1.091	2.392
H8	1.957	-2.244
H9	-0.718	-2.930
H10	-2.038	-0.514
H11	0.952	2.240

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3573	2.2500	1.3837	2.2571	2.4192	3.5642	2.0739	3.2936	3.3001	2.5500
C2	1.3573		1.3741	2.1989	2.2346	3.5573	4.5646	1.0852	2.1978	3.2934	3.8766
C3	2.2500	1.3741		2.2455	1.4200	3.6874	4.4020	2.2608	1.0858	2.2590	4.3540
C4	1.3837	2.1989	2.2455		1.3796	1.4534	2.3660	3.2030	3.3015	2.1920	2.1679
C5	2.2571	2.2346	1.4200	1.3796		2.6027	3.0856	3.3107	2.2529	1.0857	3.5037
C6	2.4192	3.5573	3.6874	1.4534	2.6027		1.2248	4.4651	4.7224	3.0085	1.1186
O7	3.5642	4.5646	4.4020	2.3660	3.0856	1.2248		5.5475	5.3352	3.0562	2.0486
H8	2.0739	1.0852	2.2608	3.2030	3.3107	4.4651	5.5475		2.7614	4.3537	4.5945
H9	3.2936	2.1978	1.0858	3.3015	2.2529	4.7224	5.3352	2.7614		2.7539	5.4331
H10	3.3001	3.2934	2.2590	2.1920	1.0857	3.0085	3.0562	4.3537	2.7539		4.0652
H11	2.5500	3.8766	4.3540	2.1679	3.5037	1.1186	2.0486	4.5945	5.4331	4.0652

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.922	O1	C2	H8	115.772
O1	C4	C5	109.539	O1	C4	C6	116.994
C2	O1	C4	106.678	C2	C3	C5	106.207
C2	C3	H9	126.222	C3	C2	H8	133.307
C3	C5	C4	106.655	C3	C5	H10	128.233
C4	C5	H10	125.113	C4	C6	O7	123.899
C4	C6	H11	114.262	C5	C3	H9	127.570
C5	C4	C6	133.467	O7	C6	H11	121.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.062
2	C	-0.046
3	C	-0.108
4	C	0.102
5	C	-0.105
6	C	-0.023
7	O	-0.238
8	H	0.133
9	H	0.141
10	H	0.144
11	H	0.063

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

	x	y	z	Total
	1.435	-3.517	0.000	3.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.959	3.954	0.000
y	3.954	-40.768	0.000
z	0.000	0.000	-41.434

Traceless
	x	y	z
x	2.142	3.954	0.000
y	3.954	-0.571	0.000
z	0.000	0.000	-1.571

Polar
3z²-r²	-3.142
x²-y²	1.809
xy	3.954
xz	0.000
yz	0.000

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

	x	y	z
x	9.772	-1.245	0.000
y	-1.245	13.990	0.000
z	0.000	0.000	5.073

<r²> (average value of r²) Å²

<r²>	195.077
(<r²>)^1/2	13.967

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)