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/6-311G**

	hartrees
Energy at 0K	-343.076619
Energy at 298.15K	-343.081527
HF Energy	-343.076619
Nuclear repulsion energy	272.633404

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/6-311G**

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'	3297	3166	0.02	151.46	0.14	0.25
2	A'	3277	3147	0.16	51.89	0.41	0.58
3	A'	3265	3136	1.15	81.24	0.69	0.82
4	A'	2916	2801	113.77	147.77	0.32	0.48
5	A'	1812	1740	340.12	125.86	0.34	0.51
6	A'	1627	1562	8.90	10.23	0.44	0.61
7	A'	1527	1467	49.53	99.48	0.30	0.47
8	A'	1448	1391	41.42	40.17	0.41	0.58
9	A'	1400	1345	0.19	15.74	0.11	0.20
10	A'	1320	1268	47.84	7.21	0.41	0.58
11	A'	1253	1203	1.55	9.56	0.43	0.61
12	A'	1211	1163	7.96	3.37	0.11	0.20
13	A'	1122	1077	12.20	11.54	0.30	0.46
14	A'	1046	1004	45.00	4.04	0.36	0.52
15	A'	962	924	18.33	5.64	0.12	0.21
16	A'	906	870	9.95	7.31	0.74	0.85
17	A'	774	744	68.06	1.39	0.72	0.84
18	A'	505	485	1.08	7.74	0.31	0.48
19	A'	200	192	5.58	1.00	0.68	0.81
20	A"	1020	980	0.03	3.70	0.75	0.86
21	A"	908	873	1.08	0.95	0.75	0.86
22	A"	855	821	5.28	0.10	0.75	0.86
23	A"	786	755	68.73	0.08	0.75	0.86
24	A"	666	640	0.84	2.26	0.75	0.86
25	A"	614	589	8.51	0.17	0.75	0.86
26	A"	299	287	13.37	0.55	0.75	0.86
27	A"	137	132	1.19	1.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17575.0 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16879.0 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 HSEh1PBE/6-311G**

A	B	C
0.27459	0.07045	0.05607

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.510	-0.893
C2	-0.532	-1.738
C3	-1.715	-1.062
C4	0.000	0.365
C5	-1.368	0.313
C6	0.902	1.502
O7	2.107	1.439
H8	-0.286	-2.788
H9	-2.703	-1.495
H10	-2.035	1.162
H11	0.364	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3413	2.2313	1.3572	2.2314	2.4272	2.8262	2.0553	3.2685	3.2706	3.3705
C2	1.3413		1.3625	2.1687	2.2141	3.5432	4.1295	1.0784	2.1841	3.2657	4.3062
C3	2.2313	1.3625		2.2306	1.4175	3.6639	4.5670	2.2405	1.0786	2.2463	4.1018
C4	1.3572	2.1687	2.2306		1.3687	1.4519	2.3647	3.1655	3.2807	2.1851	2.1407
C5	2.2314	2.2141	1.4175	1.3687		2.5629	3.6523	3.2835	2.2472	1.0797	2.7697
C6	2.4272	3.5432	3.6639	1.4519	2.5629		1.2060	4.4516	4.6883	2.9565	1.1111
O7	2.8262	4.1295	4.5670	2.3647	3.6523	1.2060		4.8571	5.6336	4.1505	2.0270
H8	2.0553	1.0784	2.2405	3.1655	3.2835	4.4516	4.8571		2.7402	4.3191	5.3020
H9	3.2685	2.1841	1.0786	3.2807	2.2472	4.6883	5.6336	2.7402		2.7397	5.0160
H10	3.2706	3.2657	2.2463	2.1851	1.0797	2.9565	4.1505	4.3191	2.7397		2.7342
H11	3.3705	4.3062	4.1018	2.1407	2.7697	1.1111	2.0270	5.3020	5.0160	2.7342

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.226	O1	C2	H8	115.864
O1	C4	C5	109.888	O1	C4	C6	119.507
C2	O1	C4	106.959	C2	C3	C5	105.566
C2	C3	H9	126.555	C3	C2	H8	132.910
C3	C5	C4	106.361	C3	C5	H10	127.679
C4	C5	H10	125.960	C4	C6	O7	125.411
C4	C6	H11	112.597	C5	C3	H9	127.879
C5	C4	C6	130.606	O7	C6	H11	121.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.216
2	C	0.085
3	C	-0.181
4	C	0.090
5	C	-0.134
6	C	0.189
7	O	-0.292
8	H	0.132
9	H	0.123
10	H	0.124
11	H	0.079

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

	x	y	z	Total
	-3.926	-1.175	0.000	4.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.564	-2.908	0.000
y	-2.908	-33.549	0.000
z	0.000	0.000	-41.061

Traceless
	x	y	z
x	-6.259	-2.908	0.000
y	-2.908	8.763	0.000
z	0.000	0.000	-2.504

Polar
3z²-r²	-5.008
x²-y²	-10.015
xy	-2.908
xz	0.000
yz	0.000

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

	x	y	z
x	10.749	1.904	0.000
y	1.904	10.650	0.000
z	0.000	0.000	4.062

<r²> (average value of r²) Å²

<r²>	189.526
(<r²>)^1/2	13.767

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-343.078312
Energy at 298.15K	-343.083210
HF Energy	-343.078312
Nuclear repulsion energy	271.823577

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/6-311G**

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'	3297	3167	0.10	160.08	0.14	0.25
2	A'	3285	3155	0.85	28.30	0.39	0.56
3	A'	3269	3140	0.74	87.67	0.72	0.84
4	A'	2937	2821	105.08	159.72	0.32	0.49
5	A'	1806	1734	283.78	96.20	0.37	0.54
6	A'	1634	1569	59.64	26.99	0.36	0.53
7	A'	1517	1457	113.81	170.40	0.29	0.45
8	A'	1458	1400	2.97	9.40	0.74	0.85
9	A'	1406	1350	13.52	23.57	0.37	0.54
10	A'	1275	1225	29.18	4.68	0.34	0.50
11	A'	1253	1203	0.55	3.06	0.54	0.70
12	A'	1197	1150	14.84	4.66	0.14	0.25
13	A'	1127	1083	25.89	14.88	0.28	0.44
14	A'	1039	998	43.36	2.52	0.31	0.47
15	A'	976	937	6.13	5.67	0.16	0.27
16	A'	906	870	6.58	6.43	0.75	0.86
17	A'	763	733	74.87	2.66	0.64	0.78
18	A'	503	483	1.08	6.27	0.38	0.55
19	A'	204	196	7.05	0.34	0.40	0.57
20	A"	1029	988	0.01	5.14	0.75	0.86
21	A"	917	880	1.64	1.11	0.75	0.86
22	A"	863	828	6.64	0.00	0.75	0.86
23	A"	785	754	63.82	0.21	0.75	0.86
24	A"	656	630	0.53	0.99	0.75	0.86
25	A"	616	591	12.19	0.37	0.75	0.86
26	A"	259	249	14.19	1.72	0.75	0.86
27	A"	162	156	2.23	1.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17568.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16872.6 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/6-311G**

A	B	C
0.27596	0.06879	0.05506

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.247	-0.263
C2	1.087	-1.596
C3	-0.235	-1.928
C4	0.000	0.287
C5	-0.944	-0.702
C6	-0.091	1.736
O7	-1.137	2.341
H8	1.993	-2.181
H9	-0.644	-2.927
H10	-2.011	-0.543
H11	0.891	2.252

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3421	2.2291	1.3628	2.2345	2.4058	3.5304	2.0574	3.2662	3.2699	2.5402
C2	1.3421		1.3633	2.1736	2.2190	3.5339	4.5212	1.0783	2.1830	3.2720	3.8527
C3	2.2291	1.3633		2.2273	1.4166	3.6668	4.3630	2.2422	1.0788	2.2523	4.3291
C4	1.3628	2.1736	2.2273		1.3668	1.4521	2.3478	3.1715	3.2772	2.1753	2.1578
C5	2.2345	2.2190	1.4166	1.3668		2.5823	3.0484	3.2882	2.2453	1.0787	3.4772
C6	2.4058	3.5339	3.6668	1.4521	2.5823		1.2080	4.4366	4.6951	2.9793	1.1097
O7	3.5304	4.5212	4.3630	2.3478	3.0484	1.2080		5.4989	5.2904	3.0127	2.0300
H8	2.0574	1.0783	2.2422	3.1715	3.2882	4.4366	5.4989		2.7397	4.3259	4.5675
H9	3.2662	2.1830	1.0788	3.2772	2.2453	4.6951	5.2904	2.7397		2.7485	5.4012
H10	3.2699	3.2720	2.2523	2.1753	1.0787	2.9793	3.0127	4.3259	2.7485		4.0287
H11	2.5402	3.8527	4.3291	2.1578	3.4772	1.1097	2.0300	4.5675	5.4012	4.0287

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.962	O1	C2	H8	115.999
O1	C4	C5	109.894	O1	C4	C6	117.412
C2	O1	C4	106.946	C2	C3	C5	105.913
C2	C3	H9	126.347	C3	C2	H8	133.039
C3	C5	C4	106.285	C3	C5	H10	128.502
C4	C5	H10	125.214	C4	C6	O7	123.657
C4	C6	H11	114.099	C5	C3	H9	127.740
C5	C4	C6	132.694	O7	C6	H11	122.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.238
2	C	0.082
3	C	-0.178
4	C	0.079
5	C	-0.103
6	C	0.182
7	O	-0.299
8	H	0.131
9	H	0.124
10	H	0.129
11	H	0.091

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

	x	y	z	Total
	1.521	-3.207	0.000	3.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.371	3.826	0.000
y	3.826	-39.597	0.000
z	0.000	0.000	-41.031

Traceless
	x	y	z
x	1.943	3.826	0.000
y	3.826	0.105	0.000
z	0.000	0.000	-2.047

Polar
3z²-r²	-4.095
x²-y²	1.225
xy	3.826
xz	0.000
yz	0.000

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

	x	y	z
x	8.969	-1.103	0.000
y	-1.103	12.425	0.000
z	0.000	0.000	4.037

<r²> (average value of r²) Å²

<r²>	191.779
(<r²>)^1/2	13.848

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)