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/CEP-31G*

	hartrees
Energy at 0K	-61.114341
Energy at 298.15K	-61.119465
HF Energy	-61.114341
Nuclear repulsion energy	139.022514

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/CEP-31G*

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'	3486	3130	3.35	110.94	0.22	0.37
2	A'	3458	3105	1.80	50.94	0.36	0.53
3	A'	3443	3092	4.54	67.15	0.72	0.84
4	A'	3217	2889	103.75	91.24	0.34	0.51
5	A'	1984	1782	518.14	199.00	0.30	0.46
6	A'	1775	1594	9.12	38.87	0.39	0.56
7	A'	1659	1490	62.23	157.86	0.27	0.43
8	A'	1557	1398	47.35	58.01	0.38	0.55
9	A'	1513	1358	5.64	11.43	0.08	0.14
10	A'	1405	1262	55.05	8.38	0.57	0.72
11	A'	1342	1205	7.14	18.29	0.42	0.60
12	A'	1290	1159	23.30	7.94	0.19	0.32
13	A'	1199	1077	7.67	15.28	0.51	0.67
14	A'	1102	990	43.74	13.62	0.47	0.64
15	A'	1023	919	27.99	3.96	0.24	0.39
16	A'	952	855	14.94	12.56	0.70	0.83
17	A'	812	729	82.28	1.34	0.71	0.83
18	A'	527	473	1.58	5.65	0.32	0.48
19	A'	214	193	8.39	1.23	0.60	0.75
20	A"	1111	998	0.12	4.27	0.75	0.86
21	A"	1022	918	3.33	0.09	0.75	0.86
22	A"	981	881	8.86	9.22	0.75	0.86
23	A"	887	796	84.58	4.79	0.75	0.86
24	A"	688	617	1.98	5.85	0.75	0.86
25	A"	641	576	10.31	0.40	0.75	0.86
26	A"	306	275	22.71	0.88	0.75	0.86
27	A"	145	130	3.60	1.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18869.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 16944.5 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/CEP-31G*

A	B	C
0.27356	0.06933	0.05531

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.500	-0.900
C2	-0.538	-1.747
C3	-1.731	-1.076
C4	0.000	0.355
C5	-1.370	0.325
C6	0.920	1.517
O7	2.119	1.450
H8	-0.296	-2.794
H9	-2.714	-1.509
H10	-2.027	1.177
H11	0.396	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3397	2.2380	1.3514	2.2360	2.4539	2.8535	2.0542	3.2720	3.2713	3.3846
C2	1.3397		1.3684	2.1697	2.2325	3.5752	4.1566	1.0746	2.1896	3.2810	4.3315
C3	2.2380	1.3684		2.2457	1.4463	3.7085	4.6041	2.2383	1.0748	2.2723	4.1457
C4	1.3514	2.1697	2.2457		1.3706	1.4825	2.3848	3.1628	3.2927	2.1870	2.1642
C5	2.2360	2.2325	1.4463	1.3706		2.5823	3.6658	3.2985	2.2734	1.0758	2.7886
C6	2.4539	3.5752	3.7085	1.4825	2.5823		1.2003	4.4795	4.7295	2.9664	1.0985
O7	2.8535	4.1566	4.6041	2.3848	3.6658	1.2003		4.8827	5.6668	4.1542	2.0085
H8	2.0542	1.0746	2.2383	3.1628	3.2985	4.4795	4.8827		2.7389	4.3317	5.3218
H9	3.2720	2.1896	1.0748	3.2927	2.2734	4.7295	5.6668	2.7389		2.7724	5.0603
H10	3.2713	3.2810	2.2723	2.1870	1.0758	2.9664	4.1542	4.3317	2.7724		2.7521
H11	3.3846	4.3315	4.1457	2.1642	2.7886	1.0985	2.0085	5.3218	5.0603	2.7521

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.452	O1	C2	H8	116.173
O1	C4	C5	110.466	O1	C4	C6	119.900
C2	O1	C4	107.458	C2	C3	C5	104.927
C2	C3	H9	126.905	C3	C2	H8	132.375
C3	C5	C4	105.698	C3	C5	H10	127.966
C4	C5	H10	126.336	C4	C6	O7	125.147
C4	C6	H11	113.129	C5	C3	H9	128.168
C5	C4	C6	129.634	O7	C6	H11	121.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.056
2	C	-0.200
3	C	-0.237
4	C	0.008
5	C	-0.159
6	C	-0.255
7	O	-0.171
8	H	0.273
9	H	0.312
10	H	0.320
11	H	0.165

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

	x	y	z	Total
	-4.430	-0.750	0.000	4.493
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.255	-3.449	0.000
y	-3.449	-32.796	0.000
z	0.000	0.000	-41.684

Traceless
	x	y	z
x	-8.015	-3.449	0.000
y	-3.449	10.673	0.000
z	0.000	0.000	-2.658

Polar
3z²-r²	-5.316
x²-y²	-12.459
xy	-3.449
xz	0.000
yz	0.000

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

	x	y	z
x	10.465	1.445	0.000
y	1.445	9.329	0.000
z	0.000	0.000	4.057

<r²> (average value of r²) Å²

<r²>	151.199
(<r²>)^1/2	12.296

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-61.115552
Energy at 298.15K	-61.120634
HF Energy	-61.115552
Nuclear repulsion energy	138.548575

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/CEP-31G*

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'	3485	3130	3.63	117.60	0.23	0.37
2	A'	3469	3115	0.27	33.11	0.34	0.51
3	A'	3448	3097	3.09	69.21	0.71	0.83
4	A'	3234	2904	99.23	108.65	0.32	0.49
5	A'	1973	1772	446.31	132.33	0.32	0.48
6	A'	1788	1606	63.90	71.64	0.38	0.55
7	A'	1652	1483	114.20	261.16	0.27	0.43
8	A'	1564	1404	15.41	17.65	0.62	0.76
9	A'	1505	1351	14.14	24.76	0.40	0.57
10	A'	1357	1218	23.74	6.51	0.56	0.72
11	A'	1344	1207	14.84	5.88	0.27	0.43
12	A'	1270	1141	32.76	11.50	0.12	0.22
13	A'	1200	1077	26.08	19.73	0.59	0.74
14	A'	1097	985	36.22	14.36	0.43	0.60
15	A'	1038	933	16.29	5.56	0.40	0.57
16	A'	951	854	10.09	10.73	0.74	0.85
17	A'	799	718	102.09	2.96	0.74	0.85
18	A'	521	468	2.06	4.73	0.36	0.53
19	A'	217	195	8.19	0.55	0.45	0.62
20	A"	1121	1007	0.09	6.65	0.75	0.86
21	A"	1031	926	3.46	0.09	0.75	0.86
22	A"	986	885	9.05	8.89	0.75	0.86
23	A"	886	796	80.45	5.37	0.75	0.86
24	A"	676	607	1.31	4.91	0.75	0.86
25	A"	641	575	14.18	0.63	0.75	0.86
26	A"	262	236	21.09	1.98	0.75	0.86
27	A"	157	141	7.86	0.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18836.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 16914.8 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 HF/CEP-31G*

A	B	C
0.27532	0.06762	0.05428

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.235	-0.289
C2	1.066	-1.620
C3	-0.262	-1.950
C4	0.000	0.277
C5	-0.970	-0.689
C6	-0.060	1.760
O7	-1.088	2.383
H8	1.962	-2.214
H9	-0.677	-2.942
H10	-2.030	-0.515
H11	0.919	2.257

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3414	2.2359	1.3588	2.2405	2.4244	3.5413	2.0570	3.2698	3.2727	2.5659
C2	1.3414		1.3685	2.1762	2.2385	3.5628	4.5463	1.0746	2.1876	3.2873	3.8798
C3	2.2359	1.3685		2.2427	1.4463	3.7159	4.4118	2.2394	1.0750	2.2773	4.3699
C4	1.3588	2.1762	2.2427		1.3686	1.4843	2.3708	3.1706	3.2894	2.1788	2.1829
C5	2.2405	2.2385	1.4463	1.3686		2.6125	3.0747	3.3043	2.2719	1.0745	3.4994
C6	2.4244	3.5628	3.7159	1.4843	2.6125		1.2023	4.4586	4.7424	3.0093	1.0980
O7	3.5413	4.5463	4.4118	2.3708	3.0747	1.2023		5.5169	5.3413	3.0475	2.0113
H8	2.0570	1.0746	2.2394	3.1706	3.3043	4.4586	5.5169		2.7375	4.3382	4.5906
H9	3.2698	2.1876	1.0750	3.2894	2.2719	4.7424	5.3413	2.7375		2.7788	5.4384
H10	3.2727	3.2873	2.2773	2.1788	1.0745	3.0093	3.0475	4.3382	2.7788		4.0472
H11	2.5659	3.8798	4.3699	2.1829	3.4994	1.0980	2.0113	4.5906	5.4384	4.0472

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.199	O1	C2	H8	116.295
O1	C4	C5	110.467	O1	C4	C6	116.950
C2	O1	C4	107.401	C2	C3	C5	105.331
C2	C3	H9	126.671	C3	C2	H8	132.507
C3	C5	C4	105.602	C3	C5	H10	128.621
C4	C5	H10	125.777	C4	C6	O7	123.541
C4	C6	H11	114.592	C5	C3	H9	127.998
C5	C4	C6	132.583	O7	C6	H11	121.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.089
2	C	-0.212
3	C	-0.236
4	C	-0.175
5	C	-0.076
6	C	-0.093
7	O	-0.188
8	H	0.271
9	H	0.312
10	H	0.332
11	H	0.155

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

	x	y	z	Total
	1.709	-3.219	0.000	3.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.714	5.059	0.000
y	5.059	-40.379	0.000
z	0.000	0.000	-41.615

Traceless
	x	y	z
x	2.283	5.059	0.000
y	5.059	-0.214	0.000
z	0.000	0.000	-2.069

Polar
3z²-r²	-4.138
x²-y²	1.665
xy	5.059
xz	0.000
yz	0.000

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

	x	y	z
x	8.560	-0.807	0.000
y	-0.807	11.057	0.000
z	0.000	0.000	4.005

<r²> (average value of r²) Å²

<r²>	153.067
(<r²>)^1/2	12.372

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/CEP-31G*

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/CEP-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)