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 HF/daug-cc-pVDZ

	hartrees
Energy at 0K	-341.403169
Energy at 298.15K	-341.408361
HF Energy	-341.403169
Nuclear repulsion energy	273.633613

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 HF/daug-cc-pVDZ

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'	3443	3140	0.24	118.51	0.13	0.23
2	A'	3418	3118	0.19	50.48	0.31	0.47
3	A'	3406	3106	2.54	72.92	0.69	0.81
4	A'	3141	2865	74.32	108.25	0.30	0.46
5	A'	1961	1789	495.14	202.39	0.30	0.46
6	A'	1763	1608	10.10	36.42	0.40	0.57
7	A'	1648	1503	58.14	196.62	0.19	0.32
8	A'	1545	1409	45.07	62.32	0.38	0.55
9	A'	1504	1372	2.29	20.56	0.07	0.14
10	A'	1389	1267	55.10	6.51	0.69	0.81
11	A'	1332	1215	9.98	21.64	0.34	0.51
12	A'	1272	1160	19.17	8.46	0.14	0.25
13	A'	1192	1087	6.74	17.26	0.38	0.55
14	A'	1090	994	41.32	16.65	0.49	0.66
15	A'	1024	934	26.99	4.75	0.04	0.08
16	A'	966	881	14.53	7.72	0.70	0.83
17	A'	816	744	81.76	1.80	0.74	0.85
18	A'	533	486	1.43	5.70	0.16	0.27
19	A'	220	201	8.42	0.93	0.67	0.80
20	A"	1119	1021	0.07	2.50	0.75	0.86
21	A"	1003	915	2.15	2.97	0.75	0.86
22	A"	958	873	4.39	1.86	0.75	0.86
23	A"	860	784	76.62	1.34	0.75	0.86
24	A"	699	638	1.09	2.26	0.75	0.86
25	A"	648	591	10.81	0.52	0.75	0.86
26	A"	310	282	19.44	0.43	0.75	0.86
27	A"	143	130	2.77	0.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18700.7 cm^-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 17055.0 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 HF/daug-cc-pVDZ

A	B	C
0.27833	0.07057	0.05629

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

Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.501	-0.895
C2	-0.536	-1.736
C3	-1.710	-1.070
C4	0.000	0.356
C5	-1.352	0.320
C6	0.907	1.506
O7	2.094	1.442
H8	-0.302	-2.784
H9	-2.694	-1.501
H10	-2.010	1.171
H11	0.383	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3345	2.2170	1.3471	2.2150	2.4353	2.8287	2.0521	3.2511	3.2507	3.3687
C2	1.3345		1.3494	2.1591	2.2117	3.5487	4.1251	1.0738	2.1706	3.2588	4.3067
C3	2.2170	1.3494		2.2263	1.4354	3.6723	4.5587	2.2178	1.0743	2.2608	4.1140
C4	1.3471	2.1591	2.2263		1.3522	1.4651	2.3594	3.1540	3.2717	2.1684	2.1503
C5	2.2150	2.2117	1.4354	1.3522		2.5515	3.6243	3.2764	2.2621	1.0755	2.7641
C6	2.4353	3.5487	3.6723	1.4651	2.5515		1.1890	4.4570	4.6915	2.9360	1.0986
O7	2.8287	4.1251	4.5587	2.3594	3.6243	1.1890		4.8577	5.6203	4.1130	1.9973
H8	2.0521	1.0738	2.2178	3.1540	3.2764	4.4570	4.8577		2.7141	4.3075	5.2999
H9	3.2511	2.1706	1.0743	3.2717	2.2621	4.6915	5.6203	2.7141		2.7580	5.0250
H10	3.2507	3.2588	2.2608	2.1684	1.0755	2.9360	4.1130	4.3075	2.7580		2.7235
H11	3.3687	4.3067	4.1140	2.1503	2.7641	1.0986	1.9973	5.2999	5.0250	2.7235

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.387	O1	C2	H8	116.463
O1	C4	C5	110.285	O1	C4	C6	119.930
C2	O1	C4	107.249	C2	C3	C5	105.115
C2	C3	H9	126.791	C3	C2	H8	132.151
C3	C5	C4	105.963	C3	C5	H10	127.850
C4	C5	H10	126.187	C4	C6	O7	125.164
C4	C6	H11	113.245	C5	C3	H9	128.093
C5	C4	C6	129.785	O7	C6	H11	121.591

Electronic energy levels

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

Number	Element	Mulliken
1	O	-1.084
2	C	1.267
3	C	0.521
4	C	2.222
5	C	-0.223
6	C	0.839
7	O	-0.913
8	H	-0.638
9	H	-0.688
10	H	-0.813
11	H	-0.491

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

	x	y	z	Total
	-4.306	-0.828	0.000	4.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.226	-3.370	0.000
y	-3.370	-33.606	0.000
z	0.000	0.000	-42.005

Traceless
	x	y	z
x	-7.421	-3.370	0.000
y	-3.370	10.009	0.000
z	0.000	0.000	-2.588

Polar
3z²-r²	-5.176
x²-y²	-11.620
xy	-3.370
xz	0.000
yz	0.000

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

	x	y	z
x	11.310	1.647	0.000
y	1.647	10.769	0.000
z	0.000	0.000	5.931

<r²> (average value of r²) Å²

<r²>	189.407
(<r²>)^1/2	13.763

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/daug-cc-pVDZ

	hartrees
Energy at 0K	-341.403576
Energy at 298.15K	-341.408708
HF Energy	-341.403576
Nuclear repulsion energy	272.736114

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 HF/daug-cc-pVDZ

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'	3443	3140	0.32	123.58	0.13	0.23
2	A'	3428	3126	0.30	34.61	0.26	0.42
3	A'	3410	3110	1.74	73.89	0.70	0.83
4	A'	3155	2877	73.38	122.76	0.29	0.45
5	A'	1954	1782	400.17	131.24	0.33	0.50
6	A'	1775	1619	65.69	65.90	0.38	0.55
7	A'	1638	1494	116.18	315.38	0.21	0.34
8	A'	1553	1416	9.70	16.43	0.65	0.79
9	A'	1497	1366	14.96	27.71	0.36	0.53
10	A'	1351	1232	25.82	7.34	0.53	0.70
11	A'	1321	1205	15.06	4.90	0.23	0.37
12	A'	1256	1146	25.44	16.28	0.07	0.13
13	A'	1192	1088	25.69	20.30	0.51	0.68
14	A'	1086	990	34.92	18.27	0.45	0.62
15	A'	1039	948	17.16	5.93	0.15	0.26
16	A'	965	880	10.39	6.16	0.75	0.86
17	A'	806	736	107.19	3.11	0.66	0.79
18	A'	525	479	1.79	3.68	0.20	0.33
19	A'	224	204	7.83	0.42	0.26	0.41
20	A"	1125	1026	0.18	3.46	0.75	0.86
21	A"	1007	918	2.76	3.46	0.75	0.86
22	A"	964	879	4.43	1.55	0.75	0.86
23	A"	861	785	72.99	1.64	0.75	0.86
24	A"	686	626	1.56	1.71	0.75	0.86
25	A"	648	591	13.01	0.61	0.75	0.86
26	A"	254	231	16.39	1.48	0.75	0.86
27	A"	155	141	7.21	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18658.5 cm^-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 17016.5 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 HF/daug-cc-pVDZ

A	B	C
0.28089	0.06873	0.05522

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

Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.224	-0.302
C2	1.036	-1.624
C3	-0.279	-1.927
C4	0.000	0.277
C5	-0.965	-0.667
C6	-0.042	1.744
O7	-1.053	2.374
H8	1.918	-2.236
H9	-0.709	-2.912
H10	-2.023	-0.482
H11	0.941	2.232

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3353	2.2144	1.3546	2.2192	2.4068	3.5140	2.0541	3.2484	3.2525	2.5497
C2	1.3353		1.3497	2.1649	2.2174	3.5366	4.5107	1.0736	2.1689	3.2648	3.8570
C3	2.2144	1.3497		2.2222	1.4348	3.6795	4.3707	2.2190	1.0745	2.2646	4.3348
C4	1.3546	2.1649	2.2222		1.3496	1.4679	2.3465	3.1611	3.2673	2.1609	2.1697
C5	2.2192	2.2174	1.4348	1.3496		2.5816	3.0425	3.2818	2.2599	1.0744	3.4692
C6	2.4068	3.5366	3.6795	1.4679	2.5816		1.1906	4.4365	4.7042	2.9803	1.0979
O7	3.5140	4.5107	4.3707	2.3465	3.0425	1.1906		5.4841	5.2978	3.0171	1.9990
H8	2.0541	1.0736	2.2190	3.1611	3.2818	4.4365	5.4841		2.7129	4.3134	4.5730
H9	3.2484	2.1689	1.0745	3.2673	2.2599	4.7042	5.2978	2.7129		2.7624	5.4025
H10	3.2525	3.2648	2.2646	2.1609	1.0744	2.9803	3.0171	4.3134	2.7624		4.0194
H11	2.5497	3.8570	4.3348	2.1697	3.4692	1.0979	1.9990	4.5730	5.4025	4.0194

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.125	O1	C2	H8	116.601
O1	C4	C5	110.302	O1	C4	C6	116.965
C2	O1	C4	107.187	C2	C3	C5	105.528
C2	C3	H9	126.568	C3	C2	H8	132.274
C3	C5	C4	105.858	C3	C5	H10	128.410
C4	C5	H10	125.732	C4	C6	O7	123.597
C4	C6	H11	114.713	C5	C3	H9	127.904
C5	C4	C6	132.732	O7	C6	H11	121.690

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.708
2	C	1.636
3	C	0.899
4	C	1.082
5	C	-0.736
6	C	1.366
7	O	-0.905
8	H	-0.640
9	H	-0.622
10	H	-0.701
11	H	-0.671

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

	x	y	z	Total
	1.577	-3.154	0.000	3.526
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.974	4.830	0.000
y	4.830	-40.903	0.000
z	0.000	0.000	-41.939

Traceless
	x	y	z
x	2.447	4.830	0.000
y	4.830	-0.447	0.000
z	0.000	0.000	-2.001

Polar
3z²-r²	-4.001
x²-y²	1.929
xy	4.830
xz	0.000
yz	0.000

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

	x	y	z
x	9.442	-0.881	0.000
y	-0.881	12.427	0.000
z	0.000	0.000	5.875

<r²> (average value of r²) Å²

<r²>	191.900
(<r²>)^1/2	13.853

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/daug-cc-pVDZ

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: HF/daug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)