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-pVTZ

	hartrees
Energy at 0K	-341.483481
Energy at 298.15K	-341.488676
HF Energy	-341.483481
Nuclear repulsion energy	274.799801

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-pVTZ

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'	3430	3103	0.44	116.53	0.13	0.23
2	A'	3407	3082	0.25	48.86	0.34	0.51
3	A'	3394	3071	2.37	69.97	0.66	0.80
4	A'	3124	2826	75.61	105.94	0.29	0.45
5	A'	1970	1782	480.53	190.27	0.30	0.46
6	A'	1761	1593	10.33	34.26	0.41	0.58
7	A'	1646	1489	54.74	173.82	0.18	0.31
8	A'	1551	1403	48.45	75.99	0.34	0.51
9	A'	1519	1374	1.49	23.81	0.08	0.15
10	A'	1393	1260	50.10	4.23	0.75	0.86
11	A'	1339	1211	17.29	23.90	0.35	0.52
12	A'	1281	1159	21.69	9.34	0.16	0.28
13	A'	1201	1087	6.32	17.07	0.36	0.53
14	A'	1091	987	37.80	17.93	0.51	0.67
15	A'	1031	932	27.18	4.68	0.04	0.08
16	A'	971	878	15.54	7.85	0.69	0.81
17	A'	821	743	84.10	2.03	0.71	0.83
18	A'	533	483	1.44	5.31	0.15	0.26
19	A'	221	200	8.30	0.92	0.67	0.80
20	A"	1133	1025	0.05	2.60	0.75	0.86
21	A"	1034	935	1.69	3.07	0.75	0.86
22	A"	977	883	5.33	1.82	0.75	0.86
23	A"	874	790	75.28	1.42	0.75	0.86
24	A"	710	642	0.66	2.15	0.75	0.86
25	A"	656	593	11.04	0.46	0.75	0.86
26	A"	312	282	19.27	0.42	0.75	0.86
27	A"	143	130	2.93	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18760.4 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 16970.6 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/daug-cc-pVTZ

A	B	C
0.28107	0.07108	0.05673

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.495	-0.893
C2	-0.539	-1.727
C3	-1.705	-1.063
C4	0.000	0.354
C5	-1.344	0.322
C6	0.909	1.499
O7	2.090	1.433
H8	-0.310	-2.769
H9	-2.684	-1.487
H10	-1.997	1.168
H11	0.389	2.461

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3290	2.2067	1.3419	2.2046	2.4281	2.8199	2.0418	3.2342	3.2339	3.3559
C2	1.3290		1.3419	2.1501	2.2016	3.5368	4.1107	1.0670	2.1581	3.2415	4.2900
C3	2.2067	1.3419		2.2165	1.4304	3.6598	4.5415	2.2044	1.0672	2.2496	4.0988
C4	1.3419	2.1501	2.2165		1.3447	1.4621	2.3517	3.1388	3.2547	2.1561	2.1427
C5	2.2046	2.2016	1.4304	1.3447		2.5422	3.6092	3.2597	2.2509	1.0685	2.7534
C6	2.4281	3.5368	3.6598	1.4621	2.5422		1.1830	4.4394	4.6718	2.9239	1.0929
O7	2.8199	4.1107	4.5415	2.3517	3.6092	1.1830		4.8391	5.5958	4.0947	1.9873
H8	2.0418	1.0670	2.2044	3.1388	3.2597	4.4394	4.8391		2.6982	4.2836	5.2770
H9	3.2342	2.1581	1.0672	3.2547	2.2509	4.6718	5.5958	2.6982		2.7428	5.0031
H10	3.2339	3.2415	2.2496	2.1561	1.0685	2.9239	4.0947	4.2836	2.7428		2.7133
H11	3.3559	4.2900	4.0988	2.1427	2.7534	1.0929	1.9873	5.2770	5.0031	2.7133

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.421	O1	C2	H8	116.469
O1	C4	C5	110.287	O1	C4	C6	119.919
C2	O1	C4	107.219	C2	C3	C5	105.100
C2	C3	H9	126.857	C3	C2	H8	132.110
C3	C5	C4	105.973	C3	C5	H10	127.786
C4	C5	H10	126.242	C4	C6	O7	125.187
C4	C6	H11	113.197	C5	C3	H9	128.043
C5	C4	C6	129.794	O7	C6	H11	121.616

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.582
2	C	-0.685
3	C	-0.852
4	C	1.127
5	C	-0.812
6	C	0.062
7	O	-1.160
8	H	0.910
9	H	0.473
10	H	0.706
11	H	0.812

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

	x	y	z	Total
	-4.259	-0.808	0.000	4.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.085	-3.313	0.000
y	-3.313	-33.578	0.000
z	0.000	0.000	-41.640

Traceless
	x	y	z
x	-7.476	-3.313	0.000
y	-3.313	9.784	0.000
z	0.000	0.000	-2.308

Polar
3z²-r²	-4.617
x²-y²	-11.507
xy	-3.313
xz	0.000
yz	0.000

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

	x	y	z
x	11.159	1.609	0.000
y	1.609	10.611	0.000
z	0.000	0.000	5.869

<r²> (average value of r²) Å²

<r²>	188.006
(<r²>)^1/2	13.712

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-341.483885
Energy at 298.15K	-341.489025
HF Energy	-341.483885
Nuclear repulsion energy	273.887515

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-pVTZ

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'	3430	3103	0.56	122.02	0.13	0.23
2	A'	3415	3090	0.16	32.28	0.27	0.42
3	A'	3399	3075	1.61	71.60	0.71	0.83
4	A'	3136	2837	74.78	120.43	0.28	0.44
5	A'	1965	1778	391.45	124.67	0.33	0.50
6	A'	1770	1601	60.77	57.24	0.39	0.56
7	A'	1634	1478	115.12	294.28	0.20	0.34
8	A'	1564	1415	13.07	22.07	0.54	0.70
9	A'	1510	1366	13.41	33.90	0.34	0.51
10	A'	1364	1234	22.73	7.04	0.57	0.73
11	A'	1324	1198	18.41	6.54	0.19	0.32
12	A'	1265	1144	30.32	16.82	0.08	0.15
13	A'	1202	1087	23.62	19.86	0.49	0.66
14	A'	1089	985	30.85	20.26	0.45	0.62
15	A'	1045	945	18.22	5.78	0.15	0.26
16	A'	970	878	10.88	6.22	0.74	0.85
17	A'	810	733	109.59	3.17	0.68	0.81
18	A'	527	477	1.32	3.34	0.19	0.31
19	A'	225	204	7.64	0.41	0.26	0.41
20	A"	1138	1029	0.10	3.64	0.75	0.86
21	A"	1035	936	1.96	3.67	0.75	0.86
22	A"	986	891	4.81	1.31	0.75	0.86
23	A"	876	792	72.34	1.66	0.75	0.86
24	A"	697	630	1.06	1.63	0.75	0.86
25	A"	656	593	13.43	0.53	0.75	0.86
26	A"	258	233	15.97	1.45	0.75	0.86
27	A"	155	140	7.58	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18722.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 16936.2 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-pVTZ

A	B	C
0.28393	0.06917	0.05562

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.217	-0.309
C2	1.022	-1.624
C3	-0.287	-1.919
C4	0.000	0.274
C5	-0.964	-0.660
C6	-0.034	1.739
O7	-1.033	2.375
H8	1.895	-2.236
H9	-0.720	-2.895
H10	-2.015	-0.473
H11	0.950	2.214

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3297	2.2039	1.3491	2.2085	2.3991	3.5015	2.0439	3.2314	3.2355	2.5369
C2	1.3297		1.3421	2.1557	2.2072	3.5246	4.4955	1.0669	2.1565	3.2472	3.8388
C3	2.2039	1.3421		2.2126	1.4298	3.6672	4.3583	2.2055	1.0674	2.2530	4.3149
C4	1.3491	2.1557	2.2126		1.3421	1.4650	2.3405	3.1458	3.2504	2.1488	2.1599
C5	2.2085	2.2072	1.4298	1.3421		2.5726	3.0351	3.2649	2.2488	1.0674	3.4527
C6	2.3991	3.5246	3.6672	1.4650	2.5726		1.1844	4.4187	4.6848	2.9692	1.0924
O7	3.5015	4.4955	4.3583	2.3405	3.0351	1.1844		5.4623	5.2791	3.0118	1.9893
H8	2.0439	1.0669	2.2055	3.1458	3.2649	4.4187	5.4623		2.6970	4.2893	4.5500
H9	3.2314	2.1565	1.0674	3.2504	2.2488	4.6848	5.2791	2.6970		2.7467	5.3754
H10	3.2355	3.2472	2.2530	2.1488	1.0674	2.9692	3.0118	4.2893	2.7467		4.0010
H11	2.5369	3.8388	4.3149	2.1599	3.4527	1.0924	1.9893	4.5500	5.3754	4.0010

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.154	O1	C2	H8	116.614
O1	C4	C5	110.295	O1	C4	C6	116.920
C2	O1	C4	107.170	C2	C3	C5	105.505
C2	C3	H9	126.636	C3	C2	H8	132.232
C3	C5	C4	105.876	C3	C5	H10	128.313
C4	C5	H10	125.811	C4	C6	O7	123.779
C4	C6	H11	114.471	C5	C3	H9	127.859
C5	C4	C6	132.785	O7	C6	H11	121.751

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.769
2	C	-0.514
3	C	-1.046
4	C	0.937
5	C	-0.380
6	C	0.050
7	O	-1.355
8	H	0.778
9	H	0.504
10	H	0.743
11	H	1.053

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

	x	y	z	Total
	1.551	-3.135	0.000	3.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.819	4.782	0.000
y	4.782	-40.897	0.000
z	0.000	0.000	-41.572

Traceless
	x	y	z
x	2.416	4.782	0.000
y	4.782	-0.702	0.000
z	0.000	0.000	-1.714

Polar
3z²-r²	-3.428
x²-y²	2.079
xy	4.782
xz	0.000
yz	0.000

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

	x	y	z
x	9.313	-0.843	0.000
y	-0.843	12.252	0.000
z	0.000	0.000	5.813

<r²> (average value of r²) Å²

<r²>	190.558
(<r²>)^1/2	13.804

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/daug-cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)