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/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.075998
Energy at 298.15K	-343.080728
HF Energy	-343.075998
Nuclear repulsion energy	270.607927

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/6-311+G(3df,2p)

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'	3201	3201	0.01	183.53	0.11	0.20
2	A'	3183	3183	0.19	52.83	0.41	0.58
3	A'	3173	3173	0.90	88.14	0.70	0.82
4	A'	2798	2798	108.08	160.48	0.33	0.49
5	A'	1702	1702	350.16	149.18	0.33	0.50
6	A'	1549	1549	10.23	2.87	0.64	0.78
7	A'	1463	1463	39.58	91.70	0.24	0.38
8	A'	1391	1391	32.85	32.25	0.46	0.63
9	A'	1346	1346	0.72	22.36	0.11	0.21
10	A'	1262	1262	40.58	7.44	0.51	0.68
11	A'	1207	1207	0.70	9.84	0.20	0.34
12	A'	1158	1158	4.54	2.55	0.09	0.17
13	A'	1081	1081	10.48	15.35	0.12	0.21
14	A'	1017	1017	41.63	2.64	0.49	0.66
15	A'	917	917	15.69	10.17	0.10	0.18
16	A'	871	871	10.37	5.54	0.75	0.86
17	A'	746	746	56.46	1.87	0.52	0.68
18	A'	487	487	0.75	10.06	0.23	0.37
19	A'	197	197	5.11	0.93	0.66	0.80
20	A"	964	964	0.21	1.16	0.75	0.86
21	A"	869	869	0.82	0.32	0.75	0.86
22	A"	811	811	4.60	0.96	0.75	0.86
23	A"	749	749	64.86	1.53	0.75	0.86
24	A"	637	637	0.15	0.84	0.75	0.86
25	A"	590	590	7.21	0.07	0.75	0.86
26	A"	289	289	11.70	0.58	0.75	0.86
27	A"	131	131	1.01	1.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16894.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16894.3 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/6-311+G(3df,2p)

A	B	C
0.27069	0.06939	0.05523

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.525	-0.900
C2	-0.523	-1.757
C3	-1.717	-1.080
C4	0.000	0.368
C5	-1.379	0.298
C6	0.889	1.517
O7	2.109	1.477
H8	-0.268	-2.811
H9	-2.707	-1.523
H10	-2.056	1.147
H11	0.332	2.488

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3539	2.2494	1.3727	2.2497	2.4438	2.8567	2.0694	3.2921	3.2942	3.3930
C2	1.3539		1.3721	2.1885	2.2261	3.5650	4.1700	1.0847	2.1968	3.2835	4.3296
C3	2.2494	1.3721		2.2466	1.4197	3.6793	4.6025	2.2569	1.0847	2.2532	4.1144
C4	1.3727	2.1885	2.2466		1.3806	1.4523	2.3831	3.1908	3.3025	2.1984	2.1451
C5	2.2497	2.2261	1.4197	1.3806		2.5746	3.6821	3.3018	2.2543	1.0856	2.7783
C6	2.4438	3.5650	3.6793	1.4523	2.5746		1.2208	4.4799	4.7089	2.9682	1.1196
O7	2.8567	4.1700	4.6025	2.3831	3.6821	1.2208		4.9035	5.6747	4.1783	2.0446
H8	2.0694	1.0847	2.2569	3.1908	3.3018	4.4799	4.9035		2.7583	4.3431	5.3326
H9	3.2921	2.1968	1.0847	3.3025	2.2543	4.7089	5.6747	2.7583		2.7483	5.0319
H10	3.2942	3.2835	2.2532	2.1984	1.0856	2.9682	4.1783	4.3431	2.7483		2.7382
H11	3.3930	4.3296	4.1144	2.1451	2.7783	1.1196	2.0446	5.3326	5.0319	2.7382

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.211	O1	C2	H8	115.680
O1	C4	C5	109.590	O1	C4	C6	119.749
C2	O1	C4	106.766	C2	C3	C5	105.750
C2	C3	H9	126.403	C3	C2	H8	133.109
C3	C5	C4	106.684	C3	C5	H10	127.642
C4	C5	H10	125.674	C4	C6	O7	125.911
C4	C6	H11	112.384	C5	C3	H9	127.847
C5	C4	C6	130.661	O7	C6	H11	121.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.670
2	C	0.221
3	C	-0.283
4	C	0.551
5	C	-0.208
6	C	0.485
7	O	-0.595
8	H	0.145
9	H	0.136
10	H	0.126
11	H	0.091

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

	x	y	z	Total
	-4.114	-1.430	0.000	4.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.470	-3.177	0.000
y	-3.177	-34.734	0.000
z	0.000	0.000	-41.520

Traceless
	x	y	z
x	-6.343	-3.177	0.000
y	-3.177	8.261	0.000
z	0.000	0.000	-1.918

Polar
3z²-r²	-3.836
x²-y²	-9.736
xy	-3.177
xz	0.000
yz	0.000

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

	x	y	z
x	12.536	2.400	0.000
y	2.400	12.773	0.000
z	0.000	0.000	6.057

<r²> (average value of r²) Å²

<r²>	192.490
(<r²>)^1/2	13.874

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.076778
Energy at 298.15K	-343.081481
HF Energy	-343.076778
Nuclear repulsion energy	269.814584

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/6-311+G(3df,2p)

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'	3201	3201	0.12	194.99	0.11	0.20
2	A'	3191	3191	0.87	27.35	0.52	0.68
3	A'	3176	3176	0.63	92.44	0.73	0.84
4	A'	2816	2816	97.84	167.29	0.33	0.50
5	A'	1697	1697	285.33	120.13	0.36	0.52
6	A'	1556	1556	63.78	11.73	0.37	0.54
7	A'	1454	1454	104.26	161.89	0.24	0.39
8	A'	1400	1400	0.25	5.82	0.66	0.80
9	A'	1357	1357	11.24	27.85	0.38	0.55
10	A'	1235	1235	21.41	5.42	0.33	0.50
11	A'	1179	1179	1.98	1.83	0.53	0.70
12	A'	1151	1151	10.36	5.48	0.09	0.17
13	A'	1087	1087	24.00	18.62	0.11	0.19
14	A'	1010	1010	38.11	1.17	0.44	0.61
15	A'	932	932	5.51	11.27	0.13	0.23
16	A'	872	872	6.56	4.66	0.70	0.82
17	A'	736	736	64.10	3.54	0.49	0.66
18	A'	485	485	0.68	8.10	0.26	0.41
19	A'	199	199	6.36	0.32	0.26	0.42
20	A"	970	970	0.21	2.27	0.75	0.86
21	A"	878	878	0.96	0.44	0.75	0.86
22	A"	817	817	7.49	0.35	0.75	0.86
23	A"	746	746	59.23	1.95	0.75	0.86
24	A"	625	625	0.38	0.22	0.75	0.86
25	A"	592	592	9.61	0.12	0.75	0.86
26	A"	244	244	12.55	1.91	0.75	0.86
27	A"	154	154	1.89	0.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16879.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16879.2 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/6-311+G(3df,2p)

A	B	C
0.27189	0.06777	0.05425

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.247	-0.300
C2	1.046	-1.638
C3	-0.295	-1.933
C4	0.000	0.291
C5	-0.972	-0.686
C6	-0.038	1.743
O7	-1.070	2.399
H8	1.941	-2.251
H9	-0.733	-2.925
H10	-2.041	-0.503
H11	0.970	2.228

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3535	2.2461	1.3801	2.2529	2.4137	3.5572	2.0709	3.2886	3.2949	2.5428
C2	1.3535		1.3732	2.1947	2.2318	3.5510	4.5584	1.0846	2.1960	3.2898	3.8669
C3	2.2461	1.3732		2.2431	1.4186	3.6847	4.4006	2.2588	1.0849	2.2571	4.3484
C4	1.3801	2.1947	2.2431		1.3784	1.4526	2.3642	3.1984	3.2986	2.1903	2.1659
C5	2.2529	2.2318	1.4186	1.3784		2.6026	3.0869	3.3071	2.2517	1.0848	3.5017
C6	2.4137	3.5510	3.6847	1.4526	2.6026		1.2226	4.4576	4.7196	3.0094	1.1183
O7	3.5572	4.5584	4.4006	2.3642	3.0869	1.2226		5.5399	5.3350	3.0603	2.0466
H8	2.0709	1.0846	2.2588	3.1984	3.3071	4.4576	5.5399		2.7582	4.3494	4.5829
H9	3.2886	2.1960	1.0849	3.2986	2.2517	4.7196	5.3350	2.7582		2.7530	5.4270
H10	3.2949	3.2898	2.2571	2.1903	1.0848	3.0094	3.0603	4.3494	2.7530		4.0647
H11	2.5428	3.8669	4.3484	2.1659	3.5017	1.1183	2.0466	4.5829	5.4270	4.0647

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.918	O1	C2	H8	115.850
O1	C4	C5	109.510	O1	C4	C6	116.854
C2	O1	C4	106.805	C2	C3	C5	106.138
C2	C3	H9	126.202	C3	C2	H8	133.231
C3	C5	C4	106.629	C3	C5	H10	128.247
C4	C5	H10	125.124	C4	C6	O7	123.966
C4	C6	H11	114.179	C5	C3	H9	127.660
C5	C4	C6	133.636	O7	C6	H11	121.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.652
2	C	0.186
3	C	-0.234
4	C	0.404
5	C	-0.174
6	C	0.589
7	O	-0.642
8	H	0.146
9	H	0.135
10	H	0.138
11	H	0.104

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

	x	y	z	Total
	1.452	-3.519	0.000	3.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.986	4.046	0.000
y	4.046	-41.048	0.000
z	0.000	0.000	-41.477

Traceless
	x	y	z
x	2.276	4.046	0.000
y	4.046	-0.817	0.000
z	0.000	0.000	-1.459

Polar
3z²-r²	-2.919
x²-y²	2.062
xy	4.046
xz	0.000
yz	0.000

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

	x	y	z
x	10.332	-1.301	0.000
y	-1.301	14.915	0.000
z	0.000	0.000	6.009

<r²> (average value of r²) Å²

<r²>	194.769
(<r²>)^1/2	13.956

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)