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 HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.109699
Energy at 298.15K	-343.114609
HF Energy	-343.109699
Nuclear repulsion energy	273.029758

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 HSEh1PBE/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'	3289	3289	0.03	158.55	0.11	0.20
2	A'	3271	3271	0.37	46.69	0.43	0.60
3	A'	3260	3260	0.84	79.06	0.67	0.80
4	A'	2917	2917	91.18	137.02	0.31	0.48
5	A'	1800	1800	389.09	169.24	0.33	0.49
6	A'	1621	1621	12.82	9.08	0.48	0.65
7	A'	1523	1523	45.47	115.51	0.23	0.37
8	A'	1448	1448	43.93	45.46	0.42	0.59
9	A'	1399	1399	0.12	24.93	0.12	0.21
10	A'	1320	1320	44.47	7.18	0.52	0.68
11	A'	1256	1256	1.91	12.55	0.30	0.47
12	A'	1211	1211	7.22	4.27	0.11	0.20
13	A'	1124	1124	10.63	14.76	0.18	0.30
14	A'	1046	1046	44.71	4.70	0.44	0.61
15	A'	962	962	17.30	7.49	0.07	0.14
16	A'	904	904	12.38	6.17	0.74	0.85
17	A'	775	775	65.43	1.32	0.69	0.82
18	A'	504	504	1.00	8.18	0.21	0.35
19	A'	203	203	6.11	0.92	0.66	0.80
20	A"	1016	1016	0.09	1.14	0.75	0.86
21	A"	917	917	1.16	0.69	0.75	0.86
22	A"	861	861	3.54	1.12	0.75	0.86
23	A"	787	787	68.67	1.50	0.75	0.86
24	A"	663	663	0.37	0.90	0.75	0.86
25	A"	613	613	7.97	0.13	0.75	0.86
26	A"	298	298	13.72	0.39	0.75	0.86
27	A"	135	135	1.40	1.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17561.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17561.7 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.27594	0.07054	0.05618

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.891
C2	-0.518	-1.741
C3	-1.703	-1.075
C4	0.000	0.361
C5	-1.365	0.300
C6	0.886	1.507
O7	2.091	1.463
H8	-0.268	-2.789
H9	-2.686	-1.515
H10	-2.036	1.144
H11	0.339	2.471

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3385	2.2265	1.3542	2.2261	2.4261	2.8318	2.0537	3.2621	3.2634	3.3668
C2	1.3385		1.3601	2.1656	2.2100	3.5388	4.1316	1.0772	2.1802	3.2604	4.2990
C3	2.2265	1.3601		2.2278	1.4151	3.6566	4.5642	2.2362	1.0770	2.2436	4.0920
C4	1.3542	2.1656	2.2278		1.3668	1.4484	2.3630	3.1619	3.2766	2.1808	2.1370
C5	2.2261	2.2100	1.4151	1.3668		2.5551	3.6465	3.2781	2.2443	1.0782	2.7607
C6	2.4261	3.5388	3.6566	1.4484	2.5551		1.2050	4.4484	4.6792	2.9443	1.1090
O7	2.8318	4.1316	4.5642	2.3630	3.6465	1.2050		4.8621	5.6289	4.1384	2.0213
H8	2.0537	1.0772	2.2362	3.1619	3.2781	4.4484	4.8621		2.7337	4.3124	5.2954
H9	3.2621	2.1802	1.0770	3.2766	2.2443	4.6792	5.6289	2.7337		2.7376	5.0042
H10	3.2634	3.2604	2.2436	2.1808	1.0782	2.9443	4.1384	4.3124	2.7376		2.7201
H11	3.3668	4.2990	4.0920	2.1370	2.7607	1.1090	2.0213	5.2954	5.0042	2.7201

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.185	O1	C2	H8	116.032
O1	C4	C5	109.791	O1	C4	C6	119.884
C2	O1	C4	107.076	C2	C3	C5	105.545
C2	C3	H9	126.515	C3	C2	H8	132.783
C3	C5	C4	106.403	C3	C5	H10	127.762
C4	C5	H10	125.835	C4	C6	O7	125.633
C4	C6	H11	112.685	C5	C3	H9	127.940
C5	C4	C6	130.325	O7	C6	H11	121.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.711
2	C	0.223
3	C	-0.300
4	C	0.563
5	C	-0.214
6	C	0.547
7	O	-0.632
8	H	0.149
9	H	0.142
10	H	0.132
11	H	0.102

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

	x	y	z	Total
	-4.128	-1.261	0.000	4.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.259	-3.221	0.000
y	-3.221	-34.051	0.000
z	0.000	0.000	-41.308

Traceless
	x	y	z
x	-6.580	-3.221	0.000
y	-3.221	8.732	0.000
z	0.000	0.000	-2.153

Polar
3z²-r²	-4.305
x²-y²	-10.208
xy	-3.221
xz	0.000
yz	0.000

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

	x	y	z
x	11.878	2.163	0.000
y	2.163	11.937	0.000
z	0.000	0.000	5.888

<r²> (average value of r²) Å²

<r²>	189.484
(<r²>)^1/2	13.765

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.110384
Energy at 298.15K	-343.115263
HF Energy	-343.110384
Nuclear repulsion energy	272.220433

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 HSEh1PBE/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'	3290	3290	0.11	168.18	0.11	0.20
2	A'	3279	3279	1.39	25.31	0.44	0.61
3	A'	3264	3264	0.56	82.01	0.73	0.85
4	A'	2932	2932	84.11	145.75	0.31	0.48
5	A'	1795	1795	321.10	133.97	0.35	0.52
6	A'	1628	1628	66.15	23.35	0.38	0.55
7	A'	1512	1512	118.08	206.02	0.24	0.39
8	A'	1457	1457	2.86	9.98	0.74	0.85
9	A'	1407	1407	12.46	30.24	0.36	0.53
10	A'	1278	1278	26.10	6.07	0.35	0.52
11	A'	1252	1252	1.55	4.14	0.43	0.60
12	A'	1199	1199	15.30	7.20	0.15	0.25
13	A'	1130	1130	25.18	18.27	0.17	0.29
14	A'	1040	1040	41.16	3.50	0.39	0.56
15	A'	976	976	6.89	8.51	0.11	0.20
16	A'	904	904	7.88	4.93	0.74	0.85
17	A'	762	762	75.44	3.03	0.56	0.72
18	A'	503	503	0.84	5.97	0.24	0.39
19	A'	205	205	6.95	0.35	0.26	0.41
20	A"	1022	1022	0.07	2.12	0.75	0.86
21	A"	925	925	1.33	0.85	0.75	0.86
22	A"	867	867	5.18	0.57	0.75	0.86
23	A"	786	786	64.07	1.90	0.75	0.86
24	A"	651	651	0.81	0.38	0.75	0.86
25	A"	615	615	10.25	0.17	0.75	0.86
26	A"	249	249	14.00	1.57	0.75	0.86
27	A"	157	157	2.87	0.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17541.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17541.4 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.27744	0.06886	0.05517

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.234	-0.289
C2	1.051	-1.615
C3	-0.275	-1.922
C4	0.000	0.285
C5	-0.960	-0.685
C6	-0.052	1.733
O7	-1.077	2.370
H8	1.943	-2.218
H9	-0.700	-2.912
H10	-2.023	-0.509
H11	0.941	2.225

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3383	2.2234	1.3611	2.2294	2.3968	3.5232	2.0551	3.2589	3.2641	2.5311
C2	1.3383		1.3610	2.1711	2.2154	3.5252	4.5175	1.0771	2.1793	3.2666	3.8413
C3	2.2234	1.3610		2.2241	1.4141	3.6621	4.3663	2.2379	1.0773	2.2477	4.3215
C4	1.3611	2.1711	2.2241		1.3646	1.4492	2.3468	3.1688	3.2726	2.1728	2.1560
C5	2.2294	2.2154	1.4141	1.3646		2.5830	3.0571	3.2831	2.2419	1.0773	3.4756
C6	2.3968	3.5252	3.6621	1.4492	2.5830		1.2067	4.4266	4.6900	2.9848	1.1081
O7	3.5232	4.5175	4.3663	2.3468	3.0571	1.2067		5.4930	5.2951	3.0299	2.0233
H8	2.0551	1.0771	2.2379	3.1688	3.2831	4.4266	5.4930		2.7332	4.3186	4.5547
H9	3.2589	2.1793	1.0773	3.2726	2.2419	4.6900	5.2951	2.7332		2.7428	5.3925
H10	3.2641	3.2666	2.2477	2.1728	1.0773	2.9848	3.0299	4.3186	2.7428		4.0317
H11	2.5311	3.8413	4.3215	2.1560	3.4756	1.1081	2.0233	4.5547	5.3925	4.0317

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.911	O1	C2	H8	116.194
O1	C4	C5	109.751	O1	C4	C6	117.015
C2	O1	C4	107.086	C2	C3	C5	105.925
C2	C3	H9	126.311	C3	C2	H8	132.895
C3	C5	C4	106.327	C3	C5	H10	128.388
C4	C5	H10	125.285	C4	C6	O7	123.908
C4	C6	H11	114.275	C5	C3	H9	127.764
C5	C4	C6	133.234	O7	C6	H11	121.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.691
2	C	0.183
3	C	-0.248
4	C	0.423
5	C	-0.177
6	C	0.644
7	O	-0.682
8	H	0.150
9	H	0.141
10	H	0.143
11	H	0.113

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

	x	y	z	Total
	1.531	-3.374	0.000	3.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.666	4.239	0.000
y	4.239	-40.525	0.000
z	0.000	0.000	-41.259

Traceless
	x	y	z
x	2.226	4.239	0.000
y	4.239	-0.563	0.000
z	0.000	0.000	-1.664

Polar
3z²-r²	-3.327
x²-y²	1.859
xy	4.239
xz	0.000
yz	0.000

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

	x	y	z
x	9.846	-1.219	0.000
y	-1.219	13.883	0.000
z	0.000	0.000	5.839

<r²> (average value of r²) Å²

<r²>	191.761
(<r²>)^1/2	13.848

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/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: HSEh1PBE/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)