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/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.265929
Energy at 298.15K	-343.270679
HF Energy	-343.265929
Nuclear repulsion energy	270.526405

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/daug-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'	3224	3224	0.34	177.07	0.11	0.20
2	A'	3206	3206	0.51	59.02	0.36	0.53
3	A'	3196	3196	1.71	87.58	0.71	0.83
4	A'	2811	2811	120.48	169.84	0.32	0.49
5	A'	1699	1699	364.96	156.53	0.33	0.49
6	A'	1554	1554	10.28	2.74	0.63	0.77
7	A'	1468	1468	38.72	92.81	0.23	0.37
8	A'	1395	1395	36.87	39.89	0.41	0.58
9	A'	1363	1363	1.22	26.54	0.11	0.20
10	A'	1262	1262	37.73	8.96	0.66	0.80
11	A'	1214	1214	1.49	9.13	0.16	0.28
12	A'	1147	1147	4.32	4.62	0.09	0.16
13	A'	1082	1082	9.72	14.66	0.15	0.25
14	A'	1023	1023	40.90	2.87	0.45	0.62
15	A'	914	914	16.78	10.61	0.11	0.20
16	A'	890	890	11.19	5.54	0.71	0.83
17	A'	752	752	60.81	2.03	0.49	0.66
18	A'	493	493	0.72	10.14	0.22	0.36
19	A'	202	202	4.95	0.88	0.67	0.80
20	A"	974	974	0.16	1.25	0.75	0.86
21	A"	878	878	0.75	0.36	0.75	0.86
22	A"	819	819	5.85	0.99	0.75	0.86
23	A"	755	755	62.36	1.62	0.75	0.86
24	A"	639	639	0.10	0.72	0.75	0.86
25	A"	595	595	7.41	0.13	0.75	0.86
26	A"	292	292	11.87	0.52	0.75	0.86
27	A"	132	132	1.03	1.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16989.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16989.7 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 B97D3/daug-cc-pVTZ

A	B	C
0.27096	0.06923	0.05514

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.531	-0.902
C2	-0.517	-1.765
C3	-1.710	-1.091
C4	0.000	0.369
C5	-1.377	0.291
C6	0.880	1.523
O7	2.099	1.498
H8	-0.260	-2.814
H9	-2.696	-1.532
H10	-2.056	1.132
H11	0.314	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3575	2.2485	1.3771	2.2492	2.4499	2.8663	2.0694	3.2875	3.2897	3.3922
C2	1.3575		1.3706	2.1961	2.2284	3.5729	4.1818	1.0798	2.1915	3.2803	4.3293
C3	2.2485	1.3706		2.2486	1.4210	3.6802	4.6052	2.2521	1.0802	2.2493	4.1077
C4	1.3771	2.1961	2.2486		1.3790	1.4515	2.3830	3.1939	3.2990	2.1924	2.1376
C5	2.2492	2.2284	1.4210	1.3790		2.5719	3.6793	3.2993	2.2501	1.0809	2.7691
C6	2.4499	3.5729	3.6802	1.4515	2.5719		1.2187	4.4846	4.7039	2.9620	1.1153
O7	2.8663	4.1818	4.6052	2.3830	3.6793	1.2187		4.9147	5.6719	4.1706	2.0395
H8	2.0694	1.0798	2.2521	3.1939	3.2993	4.4846	4.9147		2.7525	4.3351	5.3287
H9	3.2875	2.1915	1.0802	3.2990	2.2501	4.7039	5.6719	2.7525		2.7399	5.0186
H10	3.2897	3.2803	2.2493	2.1924	1.0809	2.9620	4.1706	4.3351	2.7399		2.7279
H11	3.3922	4.3293	4.1077	2.1376	2.7691	1.1153	2.0395	5.3287	5.0186	2.7279

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	115.749
O1	C4	C5	109.386	O1	C4	C6	119.995
C2	O1	C4	106.851	C2	C3	C5	105.909
C2	C3	H9	126.404	C3	C2	H8	133.232
C3	C5	C4	106.836	C3	C5	H10	127.536
C4	C5	H10	125.628	C4	C6	O7	126.143
C4	C6	H11	112.110	C5	C3	H9	127.687
C5	C4	C6	130.619	O7	C6	H11	121.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.778
2	C	-0.273
3	C	-0.602
4	C	0.829
5	C	-0.711
6	C	0.556
7	O	-1.059
8	H	0.656
9	H	0.297
10	H	0.476
11	H	0.609

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

	x	y	z	Total
	-4.149	-1.466	0.000	4.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.346	-3.289	0.000
y	-3.289	-34.742	0.000
z	0.000	0.000	-41.158

Traceless
	x	y	z
x	-6.396	-3.289	0.000
y	-3.289	8.009	0.000
z	0.000	0.000	-1.613

Polar
3z²-r²	-3.227
x²-y²	-9.603
xy	-3.289
xz	0.000
yz	0.000

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

	x	y	z
x	12.532	2.395	0.000
y	2.395	12.906	0.000
z	0.000	0.000	6.156

<r²> (average value of r²) Å²

<r²>	192.602
(<r²>)^1/2	13.878

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.266781
Energy at 298.15K	-343.271503
HF Energy	-343.266781
Nuclear repulsion energy	269.783402

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/daug-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'	3225	3225	0.53	191.07	0.11	0.20
2	A'	3215	3215	0.06	28.80	0.49	0.66
3	A'	3199	3199	1.41	93.95	0.71	0.83
4	A'	2838	2838	109.48	178.03	0.33	0.49
5	A'	1690	1690	286.36	121.44	0.35	0.52
6	A'	1561	1561	72.56	14.15	0.36	0.53
7	A'	1459	1459	103.95	170.46	0.23	0.38
8	A'	1409	1409	1.32	4.10	0.26	0.41
9	A'	1368	1368	14.03	38.20	0.40	0.57
10	A'	1245	1245	21.38	5.69	0.47	0.64
11	A'	1173	1173	6.75	0.50	0.51	0.68
12	A'	1146	1146	6.90	11.08	0.09	0.16
13	A'	1088	1088	25.15	16.75	0.14	0.25
14	A'	1016	1016	36.06	1.38	0.45	0.63
15	A'	929	929	6.86	12.35	0.14	0.24
16	A'	890	890	6.62	4.59	0.73	0.84
17	A'	745	745	69.05	3.57	0.47	0.64
18	A'	488	488	0.77	7.81	0.25	0.40
19	A'	206	206	6.26	0.29	0.23	0.38
20	A"	981	981	0.18	2.08	0.75	0.86
21	A"	887	887	0.85	0.52	0.75	0.86
22	A"	824	824	8.27	0.37	0.75	0.86
23	A"	751	751	57.12	2.06	0.75	0.86
24	A"	627	627	0.17	0.20	0.75	0.86
25	A"	597	597	10.08	0.20	0.75	0.86
26	A"	246	246	12.59	1.91	0.75	0.86
27	A"	155	155	1.99	1.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16977.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16977.5 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/daug-cc-pVTZ

A	B	C
0.27234	0.06768	0.05421

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.306
C2	1.041	-1.647
C3	-0.301	-1.931
C4	0.000	0.294
C5	-0.973	-0.681
C6	-0.034	1.745
O7	-1.063	2.402
H8	1.929	-2.262
H9	-0.744	-2.917
H10	-2.037	-0.495
H11	0.970	2.225

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3566	2.2453	1.3851	2.2525	2.4191	3.5608	2.0704	3.2839	3.2906	2.5468
C2	1.3566		1.3716	2.2021	2.2336	3.5581	4.5630	1.0797	2.1906	3.2861	3.8728
C3	2.2453	1.3716		2.2453	1.4199	3.6860	4.3999	2.2536	1.0803	2.2529	4.3466
C4	1.3851	2.2021	2.2453		1.3768	1.4516	2.3613	3.2015	3.2954	2.1841	2.1615
C5	2.2525	2.2336	1.4199	1.3768		2.6008	3.0839	3.3041	2.2477	1.0799	3.4955
C6	2.4191	3.5581	3.6860	1.4516	2.6008		1.2212	4.4615	4.7153	3.0048	1.1130
O7	3.5608	4.5630	4.3999	2.3613	3.0839	1.2212		5.5409	5.3281	3.0563	2.0410
H8	2.0704	1.0797	2.2536	3.2015	3.3041	4.4615	5.5409		2.7516	4.3409	4.5883
H9	3.2839	2.1906	1.0803	3.2954	2.2477	4.7153	5.3281	2.7516		2.7448	5.4200
H10	3.2906	3.2861	2.2529	2.1841	1.0799	3.0048	3.0563	4.3409	2.7448		4.0547
H11	2.5468	3.8728	4.3466	2.1615	3.4955	1.1130	2.0410	4.5883	5.4200	4.0547

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.770	O1	C2	H8	115.919
O1	C4	C5	109.289	O1	C4	C6	117.010
C2	O1	C4	106.869	C2	C3	C5	106.273
C2	C3	H9	126.195	C3	C2	H8	133.312
C3	C5	C4	106.799	C3	C5	H10	128.129
C4	C5	H10	125.071	C4	C6	O7	123.894
C4	C6	H11	114.224	C5	C3	H9	127.532
C5	C4	C6	133.702	O7	C6	H11	121.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.934
2	C	-0.004
3	C	-0.860
4	C	0.551
5	C	-0.363
6	C	0.663
7	O	-1.272
8	H	0.568
9	H	0.318
10	H	0.485
11	H	0.847

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

	x	y	z	Total
	1.423	-3.541	0.000	3.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.891	4.082	0.000
y	4.082	-41.018	0.000
z	0.000	0.000	-41.114

Traceless
	x	y	z
x	2.174	4.082	0.000
y	4.082	-1.015	0.000
z	0.000	0.000	-1.159

Polar
3z²-r²	-2.319
x²-y²	2.126
xy	4.082
xz	0.000
yz	0.000

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

	x	y	z
x	10.378	-1.278	0.000
y	-1.278	14.993	0.000
z	0.000	0.000	6.108

<r²> (average value of r²) Å²

<r²>	194.747
(<r²>)^1/2	13.955

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/daug-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: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)