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 B97D3/Def2TZVPP

	hartrees
Energy at 0K	-343.273805
Energy at 298.15K	-343.278567
HF Energy	-343.273805
Nuclear repulsion energy	270.589874

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 B97D3/Def2TZVPP

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'	3226	3182	0.48	176.05	0.12	0.21
2	A'	3209	3165	0.50	52.99	0.37	0.54
3	A'	3199	3155	1.71	87.78	0.72	0.84
4	A'	2811	2773	123.28	157.67	0.31	0.48
5	A'	1704	1681	339.94	128.43	0.34	0.50
6	A'	1556	1534	9.45	3.55	0.56	0.72
7	A'	1470	1450	40.54	82.40	0.27	0.43
8	A'	1397	1378	35.92	36.51	0.40	0.57
9	A'	1365	1346	0.83	23.12	0.11	0.19
10	A'	1262	1245	38.83	7.73	0.61	0.76
11	A'	1216	1200	1.59	7.83	0.22	0.36
12	A'	1149	1134	4.11	4.00	0.10	0.19
13	A'	1084	1069	10.23	12.62	0.18	0.31
14	A'	1024	1010	40.33	2.60	0.41	0.58
15	A'	916	903	17.01	9.10	0.10	0.18
16	A'	891	878	10.93	6.66	0.71	0.83
17	A'	753	743	61.61	2.23	0.51	0.67
18	A'	494	487	0.75	10.10	0.28	0.43
19	A'	202	199	4.90	1.01	0.67	0.80
20	A"	977	964	0.18	1.93	0.75	0.86
21	A"	874	862	0.87	0.91	0.75	0.86
22	A"	816	805	6.68	0.16	0.75	0.86
23	A"	753	742	59.79	0.40	0.75	0.86
24	A"	642	633	0.20	1.09	0.75	0.86
25	A"	596	588	7.43	0.19	0.75	0.86
26	A"	292	288	11.34	0.51	0.75	0.86
27	A"	133	131	1.01	1.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17004.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16771.8 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 B97D3/Def2TZVPP

A	B	C
0.27104	0.06927	0.05517

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.529	-0.901
C2	-0.517	-1.764
C3	-1.710	-1.090
C4	0.000	0.370
C5	-1.377	0.291
C6	0.882	1.523
O7	2.099	1.495
H8	-0.260	-2.813
H9	-2.696	-1.532
H10	-2.056	1.133
H11	0.316	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3562	2.2477	1.3764	2.2484	2.4494	2.8645	2.0690	3.2868	3.2892	3.3920
C2	1.3562		1.3708	2.1954	2.2283	3.5723	4.1792	1.0801	2.1921	3.2804	4.3294
C3	2.2477	1.3708		2.2486	1.4212	3.6808	4.6039	2.2522	1.0804	2.2497	4.1089
C4	1.3764	2.1954	2.2486		1.3791	1.4520	2.3819	3.1935	3.2993	2.1927	2.1383
C5	2.2484	2.2283	1.4212	1.3791		2.5728	3.6786	3.2995	2.2505	1.0811	2.7704
C6	2.4494	3.5723	3.6808	1.4520	2.5728		1.2175	4.4842	4.7049	2.9633	1.1156
O7	2.8645	4.1792	4.6039	2.3819	3.6786	1.2175		4.9121	5.6709	4.1705	2.0392
H8	2.0690	1.0801	2.2522	3.1935	3.2995	4.4842	4.9121		2.7528	4.3355	5.3290
H9	3.2868	2.1921	1.0804	3.2993	2.2505	4.7049	5.6709	2.7528		2.7406	5.0203
H10	3.2892	3.2804	2.2497	2.1927	1.0811	2.9633	4.1705	4.3355	2.7406		2.7296
H11	3.3920	4.3294	4.1089	2.1383	2.7704	1.1156	2.0392	5.3290	5.0203	2.7296

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.018	O1	C2	H8	115.792
O1	C4	C5	109.369	O1	C4	C6	119.977
C2	O1	C4	106.911	C2	C3	C5	105.881
C2	C3	H9	126.425	C3	C2	H8	133.190
C3	C5	C4	106.820	C3	C5	H10	127.542
C4	C5	H10	125.637	C4	C6	O7	126.092
C4	C6	H11	112.112	C5	C3	H9	127.694
C5	C4	C6	130.654	O7	C6	H11	121.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.173
2	C	0.061
3	C	-0.117
4	C	0.208
5	C	-0.134
6	C	0.046
7	O	-0.261
8	H	0.117
9	H	0.104
10	H	0.106
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
	-4.045	-1.462	0.000	4.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.983	-3.217	0.000
y	-3.217	-34.537	0.000
z	0.000	0.000	-40.996

Traceless
	x	y	z
x	-6.217	-3.217	0.000
y	-3.217	7.952	0.000
z	0.000	0.000	-1.735

Polar
3z²-r²	-3.471
x²-y²	-9.446
xy	-3.217
xz	0.000
yz	0.000

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

	x	y	z
x	11.931	2.297	0.000
y	2.297	12.207	0.000
z	0.000	0.000	5.427

<r²> (average value of r²) Å²

<r²>	192.379
(<r²>)^1/2	13.870

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-343.274727
Energy at 298.15K	-343.279463
HF Energy	-343.274727
Nuclear repulsion energy	269.846183

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 B97D3/Def2TZVPP

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'	3227	3183	0.67	189.36	0.11	0.20
2	A'	3218	3174	0.02	25.85	0.56	0.72
3	A'	3201	3158	1.41	92.70	0.71	0.83
4	A'	2836	2797	114.45	167.48	0.32	0.49
5	A'	1697	1674	268.86	98.12	0.36	0.53
6	A'	1562	1541	67.32	15.68	0.36	0.52
7	A'	1460	1440	104.25	150.60	0.26	0.42
8	A'	1411	1392	1.35	3.94	0.30	0.46
9	A'	1370	1351	13.81	33.84	0.38	0.55
10	A'	1246	1229	21.63	4.76	0.47	0.64
11	A'	1176	1160	6.50	0.56	0.70	0.82
12	A'	1148	1132	6.81	8.87	0.10	0.18
13	A'	1089	1074	24.72	15.10	0.18	0.31
14	A'	1017	1003	36.02	1.12	0.37	0.54
15	A'	931	918	6.63	10.12	0.13	0.22
16	A'	891	879	6.67	5.70	0.74	0.85
17	A'	746	736	69.73	3.66	0.52	0.68
18	A'	488	481	0.77	8.19	0.31	0.47
19	A'	205	202	6.26	0.30	0.38	0.55
20	A"	986	972	0.11	2.85	0.75	0.86
21	A"	883	871	1.16	0.76	0.75	0.86
22	A"	821	810	8.57	0.02	0.75	0.86
23	A"	749	738	55.21	0.60	0.75	0.86
24	A"	630	621	0.23	0.35	0.75	0.86
25	A"	598	589	10.15	0.26	0.75	0.86
26	A"	247	244	11.87	1.72	0.75	0.86
27	A"	156	153	1.80	1.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16992.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16760.0 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 B97D3/Def2TZVPP

A	B	C
0.27240	0.06772	0.05424

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.250	-0.300
C2	1.049	-1.641
C3	-0.291	-1.932
C4	0.000	0.294
C5	-0.969	-0.685
C6	-0.044	1.745
O7	-1.076	2.395
H8	1.940	-2.252
H9	-0.730	-2.920
H10	-2.034	-0.504
H11	0.958	2.232

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3558	2.2449	1.3838	2.2519	2.4200	3.5597	2.0702	3.2839	3.2900	2.5486
C2	1.3558		1.3718	2.2010	2.2334	3.5583	4.5612	1.0800	2.1913	3.2862	3.8738
C3	2.2449	1.3718		2.2452	1.4200	3.6862	4.3978	2.2539	1.0806	2.2535	4.3476
C4	1.3838	2.2010	2.2452		1.3770	1.4522	2.3605	3.2006	3.2956	2.1846	2.1619
C5	2.2519	2.2334	1.4200	1.3770		2.6003	3.0812	3.3042	2.2480	1.0801	3.4956
C6	2.4200	3.5583	3.6862	1.4522	2.6003		1.2198	4.4622	4.7156	3.0033	1.1136
O7	3.5597	4.5612	4.3978	2.3605	3.0812	1.2198		5.5396	5.3259	3.0526	2.0408
H8	2.0702	1.0800	2.2539	3.2006	3.3042	4.4622	5.5396		2.7523	4.3413	4.5898
H9	3.2839	2.1913	1.0806	3.2956	2.2480	4.7156	5.3259	2.7523		2.7455	5.4213
H10	3.2900	3.2862	2.2535	2.1846	1.0801	3.0033	3.0526	4.3413	2.7455		4.0540
H11	2.5486	3.8738	4.3476	2.1619	3.4956	1.1136	2.0408	4.5898	5.4213	4.0540

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.773	O1	C2	H8	115.940
O1	C4	C5	109.307	O1	C4	C6	117.130
C2	O1	C4	106.909	C2	C3	C5	106.240
C2	C3	H9	126.233	C3	C2	H8	133.287
C3	C5	C4	106.772	C3	C5	H10	128.150
C4	C5	H10	125.078	C4	C6	O7	123.880
C4	C6	H11	114.183	C5	C3	H9	127.528
C5	C4	C6	133.564	O7	C6	H11	121.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.195
2	C	0.053
3	C	-0.094
4	C	0.198
5	C	-0.142
6	C	0.073
7	O	-0.276
8	H	0.118
9	H	0.104
10	H	0.111
11	H	0.050

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

	x	y	z	Total
	1.430	-3.481	0.000	3.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.659	3.921	0.000
y	3.921	-40.646	0.000
z	0.000	0.000	-40.957

Traceless
	x	y	z
x	2.143	3.921	0.000
y	3.921	-0.838	0.000
z	0.000	0.000	-1.305

Polar
3z²-r²	-2.609
x²-y²	1.987
xy	3.921
xz	0.000
yz	0.000

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

	x	y	z
x	9.882	-1.212	0.000
y	-1.212	14.236	0.000
z	0.000	0.000	5.394

<r²> (average value of r²) Å²

<r²>	194.510
(<r²>)^1/2	13.947

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/Def2TZVPP

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: B97D3/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)