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/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.118352
Energy at 298.15K	-343.123275
HF Energy	-343.118352
Nuclear repulsion energy	272.897176

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/aug-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'	3290	3164	0.03	160.66	0.11	0.19
2	A'	3272	3147	0.37	47.68	0.42	0.59
3	A'	3261	3136	0.83	79.20	0.67	0.80
4	A'	2921	2809	90.56	143.38	0.30	0.46
5	A'	1792	1724	386.91	171.93	0.32	0.49
6	A'	1621	1559	12.24	8.50	0.48	0.65
7	A'	1522	1464	45.96	119.78	0.23	0.37
8	A'	1447	1391	43.46	45.23	0.42	0.59
9	A'	1397	1344	0.12	25.52	0.12	0.21
10	A'	1320	1269	44.33	7.35	0.52	0.68
11	A'	1253	1206	1.68	12.37	0.31	0.47
12	A'	1208	1162	7.29	4.30	0.11	0.19
13	A'	1122	1079	10.63	14.96	0.18	0.30
14	A'	1042	1003	44.94	4.76	0.43	0.60
15	A'	960	923	17.54	7.77	0.08	0.14
16	A'	904	869	11.99	5.93	0.73	0.85
17	A'	774	744	64.84	1.34	0.68	0.81
18	A'	504	485	0.99	8.30	0.20	0.34
19	A'	203	195	6.05	0.89	0.66	0.80
20	A"	1017	978	0.18	1.10	0.75	0.86
21	A"	918	883	1.17	0.76	0.75	0.86
22	A"	862	829	3.43	1.03	0.75	0.86
23	A"	789	759	68.21	1.37	0.75	0.86
24	A"	666	641	0.20	0.82	0.75	0.86
25	A"	615	591	8.18	0.15	0.75	0.86
26	A"	299	288	13.71	0.35	0.75	0.86
27	A"	137	132	1.43	1.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17557.5 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 16886.8 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.27564	0.07049	0.05613

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.892
C2	-0.521	-1.742
C3	-1.705	-1.073
C4	0.000	0.362
C5	-1.365	0.301
C6	0.888	1.507
O7	2.094	1.461
H8	-0.273	-2.790
H9	-2.688	-1.512
H10	-2.035	1.146
H11	0.342	2.471

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3403	2.2280	1.3562	2.2276	2.4272	2.8326	2.0551	3.2635	3.2648	3.3678
C2	1.3403		1.3600	2.1674	2.2105	3.5404	4.1339	1.0771	2.1797	3.2606	4.3004
C3	2.2280	1.3600		2.2284	1.4152	3.6570	4.5657	2.2359	1.0769	2.2433	4.0927
C4	1.3562	2.1674	2.2284		1.3667	1.4482	2.3641	3.1638	3.2770	2.1804	2.1366
C5	2.2276	2.2105	1.4152	1.3667		2.5552	3.6480	3.2783	2.2442	1.0780	2.7613
C6	2.4272	3.5404	3.6570	1.4482	2.5552		1.2067	4.4502	4.6794	2.9443	1.1085
O7	2.8326	4.1339	4.5657	2.3641	3.6480	1.2067		4.8647	5.6303	4.1400	2.0223
H8	2.0551	1.0771	2.2359	3.1638	3.2783	4.4502	4.8647		2.7329	4.3124	5.2969
H9	3.2635	2.1797	1.0769	3.2770	2.2442	4.6794	5.6303	2.7329		2.7371	5.0047
H10	3.2648	3.2606	2.2433	2.1804	1.0780	2.9443	4.1400	4.3124	2.7371		2.7209
H11	3.3678	4.3004	4.0927	2.1366	2.7613	1.1085	2.0223	5.2969	5.0047	2.7209

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.196	O1	C2	H8	116.027
O1	C4	C5	109.789	O1	C4	C6	119.843
C2	O1	C4	106.987	C2	C3	C5	105.579
C2	C3	H9	126.485	C3	C2	H8	132.778
C3	C5	C4	106.449	C3	C5	H10	127.743
C4	C5	H10	125.808	C4	C6	O7	125.622
C4	C6	H11	112.704	C5	C3	H9	127.936
C5	C4	C6	130.368	O7	C6	H11	121.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.232
2	C	-0.454
3	C	-0.433
4	C	0.678
5	C	-0.747
6	C	0.098
7	O	-0.657
8	H	0.609
9	H	0.424
10	H	0.334
11	H	0.381

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

	x	y	z	Total
	-4.126	-1.260	0.000	4.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.279	-3.217	0.000
y	-3.217	-34.119	0.000
z	0.000	0.000	-41.219

Traceless
	x	y	z
x	-6.610	-3.217	0.000
y	-3.217	8.630	0.000
z	0.000	0.000	-2.020

Polar
3z²-r²	-4.040
x²-y²	-10.160
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	11.959	2.167	0.000
y	2.167	12.062	0.000
z	0.000	0.000	5.944

<r²> (average value of r²) Å²

<r²>	189.606
(<r²>)^1/2	13.770

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.119041
Energy at 298.15K	-343.123935
HF Energy	-343.119041
Nuclear repulsion energy	272.082226

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/aug-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'	3290	3165	0.11	170.54	0.10	0.19
2	A'	3279	3154	1.36	25.83	0.43	0.60
3	A'	3265	3140	0.54	82.15	0.73	0.85
4	A'	2937	2825	83.48	152.47	0.30	0.46
5	A'	1787	1719	316.96	134.84	0.35	0.52
6	A'	1628	1566	67.19	23.39	0.37	0.54
7	A'	1512	1454	118.27	212.10	0.24	0.38
8	A'	1455	1400	2.41	9.29	0.75	0.85
9	A'	1406	1352	12.95	30.87	0.36	0.53
10	A'	1277	1228	26.24	5.97	0.36	0.53
11	A'	1249	1201	1.29	4.22	0.45	0.62
12	A'	1196	1150	14.89	7.31	0.14	0.24
13	A'	1128	1085	25.55	18.45	0.17	0.29
14	A'	1037	998	41.63	3.55	0.38	0.55
15	A'	973	936	7.16	8.84	0.12	0.21
16	A'	904	870	7.41	4.83	0.74	0.85
17	A'	761	732	74.80	2.89	0.54	0.70
18	A'	502	483	0.85	6.02	0.24	0.38
19	A'	206	198	6.88	0.34	0.25	0.40
20	A"	1023	984	0.18	1.87	0.75	0.86
21	A"	926	891	1.27	0.96	0.75	0.86
22	A"	868	835	4.92	0.50	0.75	0.86
23	A"	788	758	63.83	1.77	0.75	0.86
24	A"	655	630	0.48	0.36	0.75	0.86
25	A"	616	593	10.65	0.21	0.75	0.86
26	A"	251	242	13.77	1.61	0.75	0.86
27	A"	158	152	3.00	0.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17539.6 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 16869.6 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/aug-cc-pVTZ

A	B	C
0.27716	0.06879	0.05511

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.235	-0.292
C2	1.048	-1.618
C3	-0.279	-1.922
C4	0.000	0.285
C5	-0.961	-0.684
C6	-0.049	1.733
O7	-1.074	2.373
H8	1.938	-2.224
H9	-0.706	-2.911
H10	-2.023	-0.506
H11	0.945	2.222

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3399	2.2250	1.3632	2.2310	2.3976	3.5260	2.0565	3.2603	3.2657	2.5307
C2	1.3399		1.3609	2.1727	2.2157	3.5264	4.5204	1.0769	2.1788	3.2666	3.8421
C3	2.2250	1.3609		2.2247	1.4140	3.6626	4.3683	2.2374	1.0771	2.2473	4.3213
C4	1.3632	2.1727	2.2247		1.3646	1.4490	2.3481	3.1706	3.2729	2.1725	2.1554
C5	2.2310	2.2157	1.4140	1.3646		2.5834	3.0589	3.2831	2.2417	1.0772	3.4752
C6	2.3976	3.5264	3.6626	1.4490	2.5834		1.2084	4.4283	4.6903	2.9853	1.1074
O7	3.5260	4.5204	4.3683	2.3481	3.0589	1.2084		5.4962	5.2968	3.0314	2.0242
H8	2.0565	1.0769	2.2374	3.1706	3.2831	4.4283	5.4962		2.7321	4.3183	4.5562
H9	3.2603	2.1788	1.0771	3.2729	2.2417	4.6903	5.2968	2.7321		2.7422	5.3921
H10	3.2657	3.2666	2.2473	2.1725	1.0772	2.9853	3.0314	4.3183	2.7422		4.0314
H11	2.5307	3.8421	4.3213	2.1554	3.4752	1.1074	2.0242	4.5562	5.3921	4.0314

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.937	O1	C2	H8	116.199
O1	C4	C5	109.749	O1	C4	C6	116.954
C2	O1	C4	106.987	C2	C3	C5	105.956
C2	C3	H9	126.280	C3	C2	H8	132.865
C3	C5	C4	106.372	C3	C5	H10	128.367
C4	C5	H10	125.262	C4	C6	O7	123.907
C4	C6	H11	114.282	C5	C3	H9	127.764
C5	C4	C6	133.296	O7	C6	H11	121.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.296
2	C	-0.486
3	C	-0.446
4	C	0.635
5	C	-0.651
6	C	0.012
7	O	-0.635
8	H	0.610
9	H	0.432
10	H	0.401
11	H	0.425

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

	x	y	z	Total
	1.517	-3.377	0.000	3.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.678	4.230	0.000
y	4.230	-40.611	0.000
z	0.000	0.000	-41.172

Traceless
	x	y	z
x	2.213	4.230	0.000
y	4.230	-0.686	0.000
z	0.000	0.000	-1.527

Polar
3z²-r²	-3.054
x²-y²	1.933
xy	4.230
xz	0.000
yz	0.000

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

	x	y	z
x	9.931	-1.213	0.000
y	-1.213	14.008	0.000
z	0.000	0.000	5.900

<r²> (average value of r²) Å²

<r²>	191.912
(<r²>)^1/2	13.853

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/aug-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: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)