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/6-31G

	hartrees
Energy at 0K	-341.196055
Energy at 298.15K	-341.201290
HF Energy	-341.196055
Nuclear repulsion energy	272.039143

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/6-31G

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'	3515	3174	0.05	106.55	0.16	0.28
2	A'	3470	3133	1.14	73.39	0.28	0.44
3	A'	3451	3116	2.84	65.84	0.63	0.78
4	A'	3230	2916	72.55	107.88	0.32	0.48
5	A'	1905	1720	337.49	220.35	0.31	0.47
6	A'	1770	1598	3.03	16.84	0.45	0.62
7	A'	1649	1488	67.56	163.03	0.33	0.50
8	A'	1561	1409	28.40	41.96	0.31	0.47
9	A'	1528	1379	5.77	8.75	0.35	0.52
10	A'	1397	1262	38.33	2.28	0.65	0.79
11	A'	1370	1237	19.63	18.01	0.53	0.69
12	A'	1276	1152	9.98	8.80	0.18	0.31
13	A'	1180	1066	11.93	10.79	0.59	0.74
14	A'	1126	1017	29.75	13.65	0.60	0.75
15	A'	1019	920	34.05	6.11	0.14	0.25
16	A'	990	894	15.16	8.71	0.68	0.81
17	A'	816	737	85.30	2.62	0.75	0.86
18	A'	546	493	2.42	6.86	0.33	0.50
19	A'	227	205	7.21	1.74	0.64	0.78
20	A"	1142	1031	0.95	16.05	0.75	0.86
21	A"	1087	982	0.11	2.31	0.75	0.86
22	A"	1016	917	9.32	0.32	0.75	0.86
23	A"	901	814	86.92	0.49	0.75	0.86
24	A"	710	641	1.95	3.52	0.75	0.86
25	A"	667	602	15.87	1.19	0.75	0.86
26	A"	306	276	23.24	1.56	0.75	0.86
27	A"	146	132	3.84	1.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18999.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 17154.8 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/6-31G

A	B	C
0.27552	0.06982	0.05570

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.501	-0.900
C2	-0.554	-1.759
C3	-1.713	-1.067
C4	0.000	0.378
C5	-1.352	0.322
C6	0.903	1.511
O7	2.116	1.442
H8	-0.321	-2.797
H9	-2.698	-1.473
H10	-2.019	1.155
H11	0.408	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3604	2.2196	1.3722	2.2192	2.4442	2.8449	2.0670	3.2497	3.2516	3.3762
C2	1.3604		1.3497	2.2076	2.2288	3.5799	4.1684	1.0631	2.1632	3.2619	4.3421
C3	2.2196	1.3497		2.2407	1.4348	3.6723	4.5773	2.2199	1.0658	2.2430	4.1281
C4	1.3722	2.2076	2.2407		1.3531	1.4488	2.3682	3.1905	3.2719	2.1637	2.1365
C5	2.2192	2.2288	1.4348	1.3531		2.5491	3.6440	3.2843	2.2435	1.0675	2.7807
C6	2.4442	3.5799	3.6723	1.4488	2.5491		1.2147	4.4779	4.6765	2.9436	1.0838
O7	2.8449	4.1684	4.5773	2.3682	3.6440	1.2147		4.8892	5.6276	4.1448	1.9960
H8	2.0670	1.0631	2.2199	3.1905	3.2843	4.4779	4.8892		2.7207	4.3010	5.3217
H9	3.2497	2.1632	1.0658	3.2719	2.2435	4.6765	5.6276	2.7207		2.7142	5.0232
H10	3.2516	3.2619	2.2430	2.1637	1.0675	2.9436	4.1448	4.3010	2.7142		2.7626
H11	3.3762	4.3421	4.1281	2.1365	2.7807	1.0838	1.9960	5.3217	5.0232	2.7626

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.972	O1	C2	H8	116.515
O1	C4	C5	109.027	O1	C4	C6	120.062
C2	O1	C4	107.775	C2	C3	C5	106.295
C2	C3	H9	126.752	C3	C2	H8	133.514
C3	C5	C4	106.931	C3	C5	H10	126.746
C4	C5	H10	126.323	C4	C6	O7	125.300
C4	C6	H11	114.272	C5	C3	H9	126.953
C5	C4	C6	130.911	O7	C6	H11	120.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.670
2	C	0.193
3	C	-0.307
4	C	0.214
5	C	-0.187
6	C	0.336
7	O	-0.497
8	H	0.255
9	H	0.238
10	H	0.249
11	H	0.178

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

	x	y	z	Total
	-5.170	-0.663	0.000	5.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.649	-2.934	0.000
y	-2.934	-32.781	0.000
z	0.000	0.000	-41.633

Traceless
	x	y	z
x	-9.442	-2.934	0.000
y	-2.934	11.360	0.000
z	0.000	0.000	-1.918

Polar
3z²-r²	-3.835
x²-y²	-13.868
xy	-2.934
xz	0.000
yz	0.000

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

	x	y	z
x	10.185	1.381	0.000
y	1.381	8.801	0.000
z	0.000	0.000	2.856

<r²> (average value of r²) Å²

<r²>	191.082
(<r²>)^1/2	13.823

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-341.200507
Energy at 298.15K	-341.205725
HF Energy	-341.200507
Nuclear repulsion energy	271.220814

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/6-31G

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'	3514	3173	0.02	110.22	0.16	0.28
2	A'	3476	3138	1.30	51.48	0.18	0.30
3	A'	3461	3125	2.15	72.19	0.71	0.83
4	A'	3268	2951	56.30	111.27	0.31	0.47
5	A'	1884	1701	291.54	129.66	0.33	0.50
6	A'	1790	1617	47.83	76.61	0.37	0.54
7	A'	1649	1489	116.53	255.13	0.31	0.47
8	A'	1560	1409	10.14	4.43	0.62	0.77
9	A'	1515	1368	17.68	17.25	0.53	0.70
10	A'	1388	1253	33.52	6.21	0.66	0.79
11	A'	1332	1203	15.79	0.54	0.26	0.41
12	A'	1270	1147	11.33	14.26	0.16	0.28
13	A'	1171	1057	29.85	13.70	0.73	0.84
14	A'	1119	1011	22.70	12.04	0.54	0.70
15	A'	1040	939	17.73	5.77	0.20	0.33
16	A'	990	894	7.96	7.91	0.74	0.85
17	A'	822	742	109.03	3.29	0.75	0.86
18	A'	530	479	3.75	5.94	0.35	0.52
19	A'	226	204	9.90	0.75	0.54	0.70
20	A"	1143	1032	0.52	16.29	0.75	0.86
21	A"	1092	986	0.29	3.46	0.75	0.86
22	A"	1028	928	9.10	0.21	0.75	0.86
23	A"	902	814	82.19	0.62	0.75	0.86
24	A"	701	633	0.73	1.51	0.75	0.86
25	A"	666	601	22.31	1.94	0.75	0.86
26	A"	281	254	26.32	2.76	0.75	0.86
27	A"	163	147	9.90	0.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18989.2 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 17145.4 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/6-31G

A	B	C
0.27969	0.06792	0.05465

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.228	-0.332
C2	1.006	-1.676
C3	-0.321	-1.921
C4	0.000	0.294
C5	-0.974	-0.642
C6	0.001	1.742
O7	-1.017	2.411
H8	1.866	-2.301
H9	-0.790	-2.878
H10	-2.023	-0.451
H11	0.978	2.206

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3619	2.2189	1.3786	2.2241	2.4101	3.5447	2.0696	3.2487	3.2536	2.5506
C2	1.3619		1.3496	2.2119	2.2339	3.5628	4.5601	1.0632	2.1614	3.2677	3.8821
C3	2.2189	1.3496		2.2377	1.4358	3.6771	4.3872	2.2200	1.0660	2.2491	4.3265
C4	1.3786	2.2119	2.2377		1.3509	1.4484	2.3486	3.1963	3.2687	2.1559	2.1480
C5	2.2241	2.2339	1.4358	1.3509		2.5762	3.0534	3.2893	2.2433	1.0664	3.4531
C6	2.4101	3.5628	3.6771	1.4484	2.5762		1.2181	4.4526	4.6874	2.9847	1.0814
O7	3.5447	4.5601	4.3872	2.3486	3.0534	1.2181		5.5240	5.2937	3.0336	2.0054
H8	2.0696	1.0632	2.2200	3.1963	3.2893	4.4526	5.5240		2.7182	4.3071	4.5938
H9	3.2487	2.1614	1.0660	3.2687	2.2433	4.6874	5.2937	2.7182		2.7224	5.3828
H10	3.2536	3.2677	2.2491	2.1559	1.0664	2.9847	3.0336	4.3071	2.7224		4.0085
H11	2.5506	3.8821	4.3265	2.1480	3.4531	1.0814	2.0054	4.5938	5.3828	4.0085

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.836	O1	C2	H8	116.630
O1	C4	C5	109.135	O1	C4	C6	116.954
C2	O1	C4	107.625	C2	C3	C5	106.608
C2	C3	H9	126.565	C3	C2	H8	133.534
C3	C5	C4	106.796	C3	C5	H10	127.396
C4	C5	H10	125.808	C4	C6	O7	123.241
C4	C6	H11	115.457	C5	C3	H9	126.827
C5	C4	C6	133.911	O7	C6	H11	121.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.701
2	C	0.192
3	C	-0.309
4	C	0.190
5	C	-0.152
6	C	0.340
7	O	-0.517
8	H	0.253
9	H	0.238
10	H	0.267
11	H	0.198

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

	x	y	z	Total
	1.268	-3.774	0.000	3.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.030	5.216	0.000
y	5.216	-40.947	0.000
z	0.000	0.000	-41.582

Traceless
	x	y	z
x	1.234	5.216	0.000
y	5.216	-0.141	0.000
z	0.000	0.000	-1.093

Polar
3z²-r²	-2.187
x²-y²	0.917
xy	5.216
xz	0.000
yz	0.000

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

	x	y	z
x	8.169	-0.889	0.000
y	-0.889	10.610	0.000
z	0.000	0.000	2.842

<r²> (average value of r²) Å²

<r²>	193.622
(<r²>)^1/2	13.915

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/6-31G

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/6-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)