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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-343.078929
Energy at 298.15K	-343.083671
HF Energy	-343.078929
Nuclear repulsion energy	270.517965

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 PBEPBE/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'	3202	3180	0.10	186.10	0.13	0.23
2	A'	3185	3163	0.09	47.61	0.48	0.65
3	A'	3175	3153	1.07	92.02	0.71	0.83
4	A'	2793	2773	119.31	164.41	0.31	0.48
5	A'	1706	1694	301.83	112.26	0.35	0.52
6	A'	1552	1541	7.96	3.20	0.56	0.71
7	A'	1464	1454	40.73	78.79	0.30	0.46
8	A'	1392	1382	31.88	29.03	0.43	0.60
9	A'	1346	1337	0.48	18.59	0.11	0.20
10	A'	1262	1253	41.87	6.68	0.43	0.60
11	A'	1206	1198	0.66	7.86	0.29	0.45
12	A'	1156	1148	4.36	2.29	0.13	0.22
13	A'	1080	1072	10.65	12.16	0.18	0.31
14	A'	1015	1008	40.64	2.43	0.42	0.60
15	A'	915	909	16.29	8.75	0.12	0.21
16	A'	872	865	9.44	6.11	0.74	0.85
17	A'	746	741	56.60	2.00	0.55	0.71
18	A'	488	484	0.75	9.72	0.30	0.46
19	A'	195	194	4.82	0.93	0.67	0.80
20	A"	967	960	0.19	2.57	0.75	0.86
21	A"	867	861	0.86	0.54	0.75	0.86
22	A"	808	803	5.32	0.02	0.75	0.86
23	A"	749	743	60.24	0.05	0.75	0.86
24	A"	640	636	0.23	1.94	0.75	0.86
25	A"	592	588	7.11	0.10	0.75	0.86
26	A"	291	289	10.56	0.66	0.75	0.86
27	A"	133	132	0.96	1.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16897.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 16780.7 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 PBEPBE/cc-pVTZ

A	B	C
0.27026	0.06941	0.05523

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.524	-0.901
C2	-0.530	-1.755
C3	-1.721	-1.074
C4	0.000	0.370
C5	-1.379	0.304
C6	0.895	1.514
O7	2.115	1.467
H8	-0.280	-2.810
H9	-2.713	-1.513
H10	-2.054	1.154
H11	0.340	2.488

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3556	2.2513	1.3749	2.2518	2.4441	2.8535	2.0709	3.2939	3.2963	3.3938
C2	1.3556		1.3720	2.1897	2.2266	3.5660	4.1684	1.0847	2.1967	3.2835	4.3305
C3	2.2513	1.3720		2.2468	1.4199	3.6804	4.6018	2.2563	1.0846	2.2527	4.1153
C4	1.3749	2.1897	2.2468		1.3802	1.4528	2.3829	3.1924	3.3024	2.1982	2.1447
C5	2.2518	2.2266	1.4199	1.3802		2.5759	3.6826	3.3021	2.2540	1.0855	2.7792
C6	2.4441	3.5660	3.6804	1.4528	2.5759		1.2213	4.4812	4.7099	2.9708	1.1202
O7	2.8535	4.1684	4.6018	2.3829	3.6826	1.2213		4.9020	5.6739	4.1809	2.0475
H8	2.0709	1.0847	2.2563	3.1924	3.3021	4.4812	4.9020		2.7576	4.3428	5.3338
H9	3.2939	2.1967	1.0846	3.3024	2.2540	4.7099	5.6739	2.7576		2.7469	5.0326
H10	3.2963	3.2835	2.2527	2.1982	1.0855	2.9708	4.1809	4.3428	2.7469		2.7406
H11	3.3938	4.3305	4.1153	2.1447	2.7792	1.1202	2.0475	5.3338	5.0326	2.7406

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.253	O1	C2	H8	115.689
O1	C4	C5	109.630	O1	C4	C6	119.584
C2	O1	C4	106.631	C2	C3	C5	105.776
C2	C3	H9	126.414	C3	C2	H8	133.058
C3	C5	C4	106.710	C3	C5	H10	127.586
C4	C5	H10	125.704	C4	C6	O7	125.807
C4	C6	H11	112.284	C5	C3	H9	127.811
C5	C4	C6	130.786	O7	C6	H11	121.910

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.082
2	C	0.007
3	C	-0.144
4	C	0.144
5	C	-0.157
6	C	0.067
7	O	-0.231
8	H	0.128
9	H	0.117
10	H	0.117
11	H	0.034

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

	x	y	z	Total
	-3.895	-1.412	0.000	4.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.690	-2.997	0.000
y	-2.997	-34.458	0.000
z	0.000	0.000	-41.132

Traceless
	x	y	z
x	-5.895	-2.997	0.000
y	-2.997	7.953	0.000
z	0.000	0.000	-2.058

Polar
3z²-r²	-4.116
x²-y²	-9.232
xy	-2.997
xz	0.000
yz	0.000

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

	x	y	z
x	11.716	2.256	0.000
y	2.256	12.025	0.000
z	0.000	0.000	4.889

<r²> (average value of r²) Å²

<r²>	192.217
(<r²>)^1/2	13.864

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-343.080022
Energy at 298.15K	-343.084749
HF Energy	-343.080022
Nuclear repulsion energy	269.721072

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 PBEPBE/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'	3203	3181	0.31	196.93	0.13	0.22
2	A'	3193	3171	0.40	23.97	0.68	0.81
3	A'	3178	3156	0.77	95.81	0.73	0.85
4	A'	2812	2792	110.44	174.92	0.32	0.49
5	A'	1700	1688	245.80	88.44	0.37	0.54
6	A'	1559	1548	58.14	13.55	0.35	0.52
7	A'	1455	1445	100.75	136.86	0.28	0.44
8	A'	1401	1391	0.15	5.51	0.67	0.80
9	A'	1358	1348	11.92	24.23	0.35	0.51
10	A'	1234	1225	21.76	4.20	0.35	0.52
11	A'	1180	1172	2.02	1.82	0.54	0.70
12	A'	1150	1142	8.84	3.94	0.10	0.18
13	A'	1085	1078	23.22	15.57	0.17	0.29
14	A'	1007	1000	39.11	0.82	0.33	0.49
15	A'	931	924	5.66	9.10	0.15	0.26
16	A'	872	866	5.94	5.38	0.74	0.85
17	A'	737	731	63.14	3.21	0.54	0.70
18	A'	485	481	0.63	8.29	0.34	0.51
19	A'	199	198	6.26	0.28	0.37	0.54
20	A"	977	970	0.12	3.96	0.75	0.86
21	A"	876	870	1.14	0.63	0.75	0.86
22	A"	815	809	7.94	0.04	0.75	0.86
23	A"	745	740	54.86	0.17	0.75	0.86
24	A"	630	625	0.20	0.65	0.75	0.86
25	A"	595	591	9.83	0.27	0.75	0.86
26	A"	251	249	11.05	1.84	0.75	0.86
27	A"	156	155	1.60	1.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16889.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 16773.3 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 PBEPBE/cc-pVTZ

A	B	C
0.27149	0.06777	0.05423

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.253	-0.291
C2	1.058	-1.632
C3	-0.281	-1.934
C4	0.000	0.292
C5	-0.966	-0.692
C6	-0.053	1.744
O7	-1.092	2.389
H8	1.956	-2.240
H9	-0.714	-2.929
H10	-2.036	-0.514
H11	0.952	2.236

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3556	2.2482	1.3814	2.2546	2.4168	3.5602	2.0726	3.2908	3.2962	2.5443
C2	1.3556		1.3731	2.1956	2.2319	3.5537	4.5595	1.0845	2.1960	3.2899	3.8695
C3	2.2482	1.3731		2.2435	1.4187	3.6848	4.3982	2.2584	1.0849	2.2573	4.3487
C4	1.3814	2.1956	2.2435		1.3783	1.4529	2.3642	3.1995	3.2988	2.1895	2.1649
C5	2.2546	2.2319	1.4187	1.3783		2.6009	3.0829	3.3071	2.2515	1.0846	3.4999
C6	2.4168	3.5537	3.6848	1.4529	2.6009		1.2232	4.4614	4.7191	3.0052	1.1187
O7	3.5602	4.5595	4.3982	2.3642	3.0829	1.2232		5.5422	5.3311	3.0525	2.0495
H8	2.0726	1.0845	2.2584	3.1995	3.3071	4.4614	5.5422		2.7577	4.3493	4.5873
H9	3.2908	2.1960	1.0849	3.2988	2.2515	4.7191	5.3311	2.7577		2.7530	5.4270
H10	3.2962	3.2899	2.2573	2.1895	1.0846	3.0052	3.0525	4.3493	2.7530		4.0609
H11	2.5443	3.8695	4.3487	2.1649	3.4999	1.1187	2.0495	4.5873	5.4270	4.0609

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.959	O1	C2	H8	115.846
O1	C4	C5	109.565	O1	C4	C6	116.992
C2	O1	C4	106.674	C2	C3	C5	106.148
C2	C3	H9	126.217	C3	C2	H8	133.195
C3	C5	C4	106.654	C3	C5	H10	128.278
C4	C5	H10	125.068	C4	C6	O7	123.899
C4	C6	H11	114.046	C5	C3	H9	127.635
C5	C4	C6	133.443	O7	C6	H11	122.055

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.106
2	C	-0.001
3	C	-0.132
4	C	0.142
5	C	-0.153
6	C	0.073
7	O	-0.238
8	H	0.128
9	H	0.117
10	H	0.128
11	H	0.042

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

	x	y	z	Total
	1.433	-3.382	0.000	3.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.529	3.685	0.000
y	3.685	-40.395	0.000
z	0.000	0.000	-41.106

Traceless
	x	y	z
x	2.221	3.685	0.000
y	3.685	-0.577	0.000
z	0.000	0.000	-1.644

Polar
3z²-r²	-3.289
x²-y²	1.866
xy	3.685
xz	0.000
yz	0.000

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

	x	y	z
x	9.731	-1.174	0.000
y	-1.174	14.022	0.000
z	0.000	0.000	4.870

<r²> (average value of r²) Å²

<r²>	194.507
(<r²>)^1/2	13.947

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)