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 BLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.303353
Energy at 298.15K	-343.308066
HF Energy	-343.303353
Nuclear repulsion energy	268.229477

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 BLYP/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'	3203	3203	0.01	175.19	0.13	0.23
2	A'	3182	3182	0.22	74.98	0.25	0.40
3	A'	3171	3171	1.45	92.20	0.74	0.85
4	A'	2800	2800	112.23	178.65	0.32	0.49
5	A'	1658	1658	357.47	161.87	0.33	0.49
6	A'	1528	1528	8.63	1.86	0.73	0.84
7	A'	1445	1445	38.21	97.64	0.24	0.38
8	A'	1373	1373	32.99	37.41	0.45	0.62
9	A'	1338	1338	1.47	25.93	0.11	0.20
10	A'	1236	1236	42.40	8.25	0.61	0.76
11	A'	1194	1194	1.37	9.45	0.16	0.28
12	A'	1127	1127	5.04	4.87	0.08	0.16
13	A'	1059	1059	8.39	14.79	0.13	0.23
14	A'	1008	1008	40.22	2.97	0.43	0.60
15	A'	897	897	18.12	11.55	0.12	0.21
16	A'	867	867	8.10	5.35	0.75	0.86
17	A'	734	734	56.76	2.47	0.45	0.62
18	A'	483	483	0.71	11.16	0.22	0.36
19	A'	199	199	4.90	0.94	0.67	0.80
20	A"	960	960	0.21	1.49	0.75	0.86
21	A"	861	861	1.34	0.40	0.75	0.86
22	A"	803	803	3.91	0.90	0.75	0.86
23	A"	737	737	63.44	1.34	0.75	0.86
24	A"	632	632	0.02	0.71	0.75	0.86
25	A"	586	586	7.84	0.14	0.75	0.86
26	A"	291	291	11.98	0.55	0.75	0.86
27	A"	133	133	1.12	1.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16753.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16753.6 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 BLYP/daug-cc-pVDZ

A	B	C
0.26602	0.06817	0.05426

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

Geometric Data calculated at BLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.532	-0.908
C2	-0.527	-1.776
C3	-1.729	-1.093
C4	0.000	0.374
C5	-1.390	0.299
C6	0.893	1.532
O7	2.124	1.496
H8	-0.269	-2.835
H9	-2.725	-1.537
H10	-2.074	1.149
H11	0.334	2.507

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3696	2.2691	1.3886	2.2697	2.4669	2.8831	2.0871	3.3179	3.3203	3.4210
C2	1.3696		1.3829	2.2142	2.2472	3.6002	4.2112	1.0897	2.2115	3.3090	4.3690
C3	2.2691	1.3829		2.2676	1.4321	3.7100	4.6420	2.2729	1.0907	2.2679	4.1492
C4	1.3886	2.2142	2.2676		1.3919	1.4621	2.4020	3.2207	3.3286	2.2139	2.1588
C5	2.2697	2.2472	1.4321	1.3919		2.5945	3.7123	3.3279	2.2698	1.0913	2.8017
C6	2.4669	3.6002	3.7100	1.4621	2.5945		1.2321	4.5194	4.7443	2.9913	1.1234
O7	2.8831	4.2112	4.6420	2.4020	3.7123	1.2321		4.9483	5.7196	4.2125	2.0559
H8	2.0871	1.0897	2.2729	3.2207	3.3279	4.5194	4.9483		2.7780	4.3735	5.3762
H9	3.3179	2.2115	1.0907	3.3286	2.2698	4.7443	5.7196	2.7780		2.7633	5.0708
H10	3.3203	3.3090	2.2679	2.2139	1.0913	2.9913	4.2125	4.3735	2.7633		2.7649
H11	3.4210	4.3690	4.1492	2.1588	2.8017	1.1234	2.0559	5.3762	5.0708	2.7649

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.046	O1	C2	H8	115.668
O1	C4	C5	109.429	O1	C4	C6	119.827
C2	O1	C4	106.786	C2	C3	C5	105.917
C2	C3	H9	126.364	C3	C2	H8	133.285
C3	C5	C4	106.822	C3	C5	H10	127.472
C4	C5	H10	125.707	C4	C6	O7	125.924
C4	C6	H11	112.569	C5	C3	H9	127.719
C5	C4	C6	130.744	O7	C6	H11	121.507

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.440
2	C	0.641
3	C	1.990
4	C	2.160
5	C	0.774
6	C	0.447
7	O	-0.582
8	H	-1.250
9	H	-1.371
10	H	-1.415
11	H	-0.954

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

	x	y	z	Total
	-4.246	-1.439	0.000	4.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.279	-3.287	0.000
y	-3.287	-35.327	0.000
z	0.000	0.000	-41.774

Traceless
	x	y	z
x	-6.728	-3.287	0.000
y	-3.287	8.199	0.000
z	0.000	0.000	-1.471

Polar
3z²-r²	-2.942
x²-y²	-9.952
xy	-3.287
xz	0.000
yz	0.000

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

	x	y	z
x	12.994	2.488	0.000
y	2.488	13.295	0.000
z	0.000	0.000	6.298

<r²> (average value of r²) Å²

<r²>	195.791
(<r²>)^1/2	13.993

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.304366
Energy at 298.15K	-343.309046
HF Energy	-343.304366
Nuclear repulsion energy	267.441363

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 BLYP/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'	3204	3204	0.03	184.75	0.13	0.23
2	A'	3191	3191	0.47	46.85	0.27	0.43
3	A'	3174	3174	1.13	100.90	0.66	0.79
4	A'	2829	2829	99.99	186.38	0.33	0.49
5	A'	1649	1649	276.23	123.54	0.35	0.52
6	A'	1537	1537	73.99	13.39	0.37	0.54
7	A'	1437	1437	103.36	177.31	0.24	0.39
8	A'	1383	1383	0.90	4.92	0.35	0.52
9	A'	1345	1345	14.28	36.86	0.39	0.56
10	A'	1222	1222	21.96	5.18	0.39	0.56
11	A'	1146	1146	4.76	0.67	0.74	0.85
12	A'	1126	1126	7.77	11.54	0.07	0.13
13	A'	1064	1064	24.48	16.27	0.14	0.25
14	A'	1001	1001	35.81	1.31	0.43	0.60
15	A'	911	911	6.83	13.16	0.15	0.26
16	A'	867	867	6.21	4.85	0.65	0.79
17	A'	730	730	65.41	4.00	0.45	0.62
18	A'	476	476	0.87	8.79	0.25	0.40
19	A'	202	202	6.36	0.32	0.24	0.39
20	A"	968	968	0.25	2.27	0.75	0.86
21	A"	867	867	1.46	0.55	0.75	0.86
22	A"	804	804	6.48	0.32	0.75	0.86
23	A"	734	734	58.22	1.78	0.75	0.86
24	A"	619	619	0.08	0.17	0.75	0.86
25	A"	587	587	10.62	0.22	0.75	0.86
26	A"	247	247	12.69	2.01	0.75	0.86
27	A"	155	155	2.19	1.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16736.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16736.4 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 BLYP/daug-cc-pVDZ

A	B	C
0.26726	0.06659	0.05331

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

Geometric Data calculated at BLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.258	-0.313
C2	1.042	-1.665
C3	-0.313	-1.946
C4	0.000	0.296
C5	-0.986	-0.683
C6	-0.023	1.758
O7	-1.060	2.428
H8	1.935	-2.289
H9	-0.765	-2.939
H10	-2.059	-0.493
H11	0.989	2.241

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3687	2.2657	1.3976	2.2735	2.4353	3.5896	2.0884	3.3143	3.3219	2.5689
C2	1.3687		1.3840	2.2209	2.2529	3.5849	4.6008	1.0895	2.2107	3.3153	3.9067
C3	2.2657	1.3840		2.2644	1.4311	3.7158	4.4371	2.2743	1.0909	2.2717	4.3853
C4	1.3976	2.2209	2.2644		1.3895	1.4620	2.3803	3.2293	3.3248	2.2056	2.1819
C5	2.2735	2.2529	1.4311	1.3895		2.6243	3.1114	3.3332	2.2671	1.0904	3.5285
C6	2.4353	3.5849	3.7158	1.4620	2.6243		1.2347	4.4957	4.7557	3.0359	1.1209
O7	3.5896	4.6008	4.4371	2.3803	3.1114	1.2347		5.5871	5.3749	3.0868	2.0574
H8	2.0884	1.0895	2.2743	3.2293	3.3332	4.4957	5.5871		2.7770	4.3796	4.6280
H9	3.3143	2.2107	1.0909	3.3248	2.2671	4.7557	5.3749	2.7770		2.7678	5.4693
H10	3.3219	3.3153	2.2717	2.2056	1.0904	3.0359	3.0868	4.3796	2.7678		4.0950
H11	2.5689	3.9067	4.3853	2.1819	3.5285	1.1209	2.0574	4.6280	5.4693	4.0950

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.791	O1	C2	H8	115.862
O1	C4	C5	109.314	O1	C4	C6	116.758
C2	O1	C4	106.803	C2	C3	C5	106.306
C2	C3	H9	126.167	C3	C2	H8	133.348
C3	C5	C4	106.786	C3	C5	H10	128.059
C4	C5	H10	125.156	C4	C6	O7	123.713
C4	C6	H11	114.648	C5	C3	H9	127.527
C5	C4	C6	133.927	O7	C6	H11	121.639

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.105
2	C	1.017
3	C	2.138
4	C	1.107
5	C	0.528
6	C	0.856
7	O	-0.517
8	H	-1.281
9	H	-1.296
10	H	-1.297
11	H	-1.149

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

	x	y	z	Total
	1.406	-3.610	0.000	3.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.644	4.201	0.000
y	4.201	-41.839	0.000
z	0.000	0.000	-41.740

Traceless
	x	y	z
x	2.146	4.201	0.000
y	4.201	-1.147	0.000
z	0.000	0.000	-0.998

Polar
3z²-r²	-1.997
x²-y²	2.195
xy	4.201
xz	0.000
yz	0.000

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

	x	y	z
x	10.703	-1.311	0.000
y	-1.311	15.525	0.000
z	0.000	0.000	6.248

<r²> (average value of r²) Å²

<r²>	198.088
(<r²>)^1/2	14.074

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/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: BLYP/daug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)