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/3-21G

	hartrees
Energy at 0K	-339.437437
Energy at 298.15K	-339.442686
HF Energy	-339.437437
Nuclear repulsion energy	271.864603

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/3-21G

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'	3501	3171	0.03	102.65	0.14	0.25
2	A'	3465	3138	0.67	58.06	0.35	0.51
3	A'	3449	3123	1.92	61.95	0.64	0.78
4	A'	3193	2892	84.71	97.42	0.32	0.48
5	A'	1912	1732	228.24	150.85	0.31	0.48
6	A'	1751	1586	0.75	22.51	0.41	0.58
7	A'	1626	1473	46.90	111.17	0.34	0.51
8	A'	1562	1415	19.27	52.06	0.24	0.38
9	A'	1521	1377	15.28	10.73	0.74	0.85
10	A'	1377	1247	8.57	3.18	0.65	0.79
11	A'	1343	1216	54.39	16.31	0.53	0.69
12	A'	1264	1145	8.44	8.60	0.23	0.37
13	A'	1163	1053	11.50	7.23	0.57	0.72
14	A'	1098	994	20.53	14.43	0.66	0.80
15	A'	1010	915	15.33	4.81	0.28	0.44
16	A'	993	899	31.30	8.28	0.49	0.66
17	A'	805	729	86.25	2.25	0.75	0.86
18	A'	533	483	1.74	5.52	0.31	0.48
19	A'	210	190	5.24	1.43	0.64	0.78
20	A"	1177	1066	0.56	16.49	0.75	0.86
21	A"	1098	994	0.09	2.61	0.75	0.86
22	A"	1032	935	10.91	0.43	0.75	0.86
23	A"	910	824	86.32	0.90	0.75	0.86
24	A"	732	663	1.02	4.08	0.75	0.86
25	A"	673	610	15.01	1.36	0.75	0.86
26	A"	316	286	22.32	1.32	0.75	0.86
27	A"	156	141	1.94	1.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18935.1 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 17147.6 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 HF/3-21G

A	B	C
0.27583	0.06955	0.05555

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.520	-0.905
C2	-0.539	-1.774
C3	-1.697	-1.090
C4	0.000	0.370
C5	-1.345	0.305
C6	0.880	1.524
O7	2.089	1.493
H8	-0.302	-2.809
H9	-2.680	-1.499
H10	-2.016	1.132
H11	0.331	2.459

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3697	2.2252	1.3769	2.2229	2.4556	2.8656	2.0741	3.2543	3.2532	3.3694
C2	1.3697		1.3457	2.2106	2.2297	3.5903	4.1925	1.0620	2.1584	3.2603	4.3214
C3	2.2252	1.3457		2.2387	1.4385	3.6709	4.5833	2.2145	1.0641	2.2448	4.0874
C4	1.3769	2.2106	2.2387		1.3463	1.4514	2.3717	3.1935	3.2670	2.1556	2.1152
C5	2.2229	2.2297	1.4385	1.3463		2.5370	3.6334	3.2841	2.2442	1.0656	2.7290
C6	2.4556	3.5903	3.6709	1.4514	2.5370		1.2091	4.4916	4.6703	2.9228	1.0846
O7	2.8656	4.1925	4.5833	2.3717	3.6334	1.2091		4.9219	5.6295	4.1210	2.0062
H8	2.0741	1.0620	2.2145	3.1935	3.2841	4.4916	4.9219		2.7147	4.2982	5.3062
H9	3.2543	2.1584	1.0641	3.2670	2.2442	4.6703	5.6295	2.7147		2.7137	4.9728
H10	3.2532	3.2603	2.2448	2.1556	1.0656	2.9228	4.1210	4.2982	2.7137		2.6960
H11	3.3694	4.3214	4.0874	2.1152	2.7290	1.0846	2.0062	5.3062	4.9728	2.6960

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.060	O1	C2	H8	116.496
O1	C4	C5	109.422	O1	C4	C6	120.478
C2	O1	C4	107.186	C2	C3	C5	106.370
C2	C3	H9	126.807	C3	C2	H8	133.445
C3	C5	C4	106.962	C3	C5	H10	126.742
C4	C5	H10	126.296	C4	C6	O7	125.858
C4	C6	H11	112.227	C5	C3	H9	126.823
C5	C4	C6	130.100	O7	C6	H11	121.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.651
2	C	0.168
3	C	-0.346
4	C	0.229
5	C	-0.268
6	C	0.373
7	O	-0.526
8	H	0.286
9	H	0.262
10	H	0.268
11	H	0.208

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

	x	y	z	Total
	-4.464	-0.729	0.000	4.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.142	-2.730	0.000
y	-2.730	-32.987	0.000
z	0.000	0.000	-42.044

Traceless
	x	y	z
x	-7.626	-2.730	0.000
y	-2.730	10.606	0.000
z	0.000	0.000	-2.980

Polar
3z²-r²	-5.960
x²-y²	-12.155
xy	-2.730
xz	0.000
yz	0.000

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

	x	y	z
x	9.386	1.276	0.000
y	1.276	8.433	0.000
z	0.000	0.000	2.261

<r²> (average value of r²) Å²

<r²>	191.237
(<r²>)^1/2	13.829

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-339.442273
Energy at 298.15K	-339.447523
HF Energy	-339.442273
Nuclear repulsion energy	271.308146

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/3-21G

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'	3501	3170	0.10	106.15	0.14	0.25
2	A'	3472	3144	1.43	37.13	0.22	0.36
3	A'	3458	3131	1.20	70.17	0.73	0.84
4	A'	3231	2926	73.74	108.02	0.31	0.48
5	A'	1902	1722	185.93	84.96	0.34	0.50
6	A'	1766	1599	41.44	63.59	0.36	0.53
7	A'	1623	1470	97.31	193.04	0.30	0.46
8	A'	1565	1417	5.52	11.79	0.68	0.81
9	A'	1506	1364	9.75	13.77	0.56	0.72
10	A'	1374	1244	26.68	6.17	0.63	0.77
11	A'	1314	1190	26.95	1.19	0.39	0.56
12	A'	1261	1142	11.69	12.24	0.21	0.35
13	A'	1153	1044	23.74	9.00	0.70	0.83
14	A'	1091	988	14.51	13.41	0.60	0.75
15	A'	1028	931	16.46	3.88	0.18	0.31
16	A'	996	902	7.87	7.69	0.71	0.83
17	A'	817	740	109.80	3.27	0.75	0.86
18	A'	522	473	1.94	4.84	0.33	0.50
19	A'	208	189	8.55	0.53	0.48	0.65
20	A"	1186	1074	0.30	16.73	0.75	0.86
21	A"	1102	998	0.36	3.97	0.75	0.86
22	A"	1045	946	10.73	0.33	0.75	0.86
23	A"	910	824	81.77	1.08	0.75	0.86
24	A"	725	656	0.05	1.29	0.75	0.86
25	A"	671	608	21.41	2.27	0.75	0.86
26	A"	296	268	26.47	2.56	0.75	0.86
27	A"	176	159	5.09	0.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18947.7 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 17159.0 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/3-21G

A	B	C
0.27969	0.06802	0.05472

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.261	-0.267
C2	1.091	-1.628
C3	-0.220	-1.929
C4	0.000	0.295
C5	-0.929	-0.676
C6	-0.107	1.741
O7	-1.162	2.339
H8	1.976	-2.216
H9	-0.648	-2.903
H10	-1.983	-0.527
H11	0.851	2.244

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3721	2.2262	1.3802	2.2270	2.4294	3.5575	2.0764	3.2550	3.2537	2.5438
C2	1.3721		1.3455	2.2117	2.2332	3.5762	4.5623	1.0620	2.1567	3.2652	3.8797
C3	2.2262	1.3455		2.2353	1.4396	3.6718	4.3705	2.2148	1.0642	2.2520	4.3082
C4	1.3802	2.2117	2.2353		1.3436	1.4497	2.3506	3.1955	3.2638	2.1466	2.1262
C5	2.2270	2.2332	1.4396	1.3436		2.5526	3.0237	3.2876	2.2452	1.0646	3.4192
C6	2.4294	3.5762	3.6718	1.4497	2.5526		1.2120	4.4719	4.6759	2.9433	1.0820
O7	3.5575	4.5623	4.3705	2.3506	3.0237	1.2120		5.5309	5.2674	2.9815	2.0147
H8	2.0764	1.0620	2.2148	3.1955	3.2876	4.4719	5.5309		2.7126	4.3038	4.5996
H9	3.2550	2.1567	1.0642	3.2638	2.2452	4.6759	5.2674	2.7126		2.7253	5.3611
H10	3.2537	3.2652	2.2520	2.1466	1.0646	2.9433	2.9815	4.3038	2.7253		3.9634
H11	2.5438	3.8797	4.3082	2.1262	3.4192	1.0820	2.0147	4.5996	5.3611	3.9634

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.999	O1	C2	H8	116.510
O1	C4	C5	109.685	O1	C4	C6	118.272
C2	O1	C4	106.945	C2	C3	C5	106.561
C2	C3	H9	126.620	C3	C2	H8	133.490
C3	C5	C4	106.809	C3	C5	H10	127.492
C4	C5	H10	125.699	C4	C6	O7	123.795
C4	C6	H11	113.451	C5	C3	H9	126.818
C5	C4	C6	132.043	O7	C6	H11	122.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.671
2	C	0.163
3	C	-0.348
4	C	0.219
5	C	-0.236
6	C	0.355
7	O	-0.541
8	H	0.283
9	H	0.262
10	H	0.285
11	H	0.228

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

	x	y	z	Total
	1.305	-3.221	0.000	3.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.907	4.208	0.000
y	4.208	-39.388	0.000
z	0.000	0.000	-41.991

Traceless
	x	y	z
x	0.782	4.208	0.000
y	4.208	1.561	0.000
z	0.000	0.000	-2.343

Polar
3z²-r²	-4.687
x²-y²	-0.519
xy	4.208
xz	0.000
yz	0.000

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

	x	y	z
x	7.790	-0.863	0.000
y	-0.863	9.836	0.000
z	0.000	0.000	2.250

<r²> (average value of r²) Å²

<r²>	193.089
(<r²>)^1/2	13.896

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/3-21G

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/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)