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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.256559
Energy at 298.15K	-343.261321
HF Energy	-343.256559
Nuclear repulsion energy	270.641007

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 B97D3/6-311+G(3df,2p)

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'	3221	3179	0.39	174.27	0.12	0.21
2	A'	3203	3161	0.51	57.47	0.36	0.53
3	A'	3193	3151	1.74	87.45	0.72	0.83
4	A'	2807	2771	119.93	157.28	0.33	0.50
5	A'	1705	1683	368.45	153.01	0.33	0.50
6	A'	1553	1533	11.25	3.22	0.61	0.76
7	A'	1468	1449	38.14	88.46	0.23	0.38
8	A'	1396	1378	37.16	39.93	0.41	0.58
9	A'	1365	1347	1.15	26.12	0.11	0.20
10	A'	1262	1245	38.08	8.82	0.66	0.79
11	A'	1217	1201	1.43	9.13	0.17	0.28
12	A'	1150	1135	4.15	4.42	0.09	0.17
13	A'	1084	1070	9.89	14.70	0.14	0.25
14	A'	1025	1012	41.03	2.81	0.47	0.64
15	A'	917	905	16.68	10.16	0.10	0.19
16	A'	890	879	11.31	5.78	0.72	0.84
17	A'	753	744	61.68	1.96	0.50	0.67
18	A'	493	487	0.74	10.09	0.23	0.37
19	A'	203	200	5.00	0.94	0.67	0.80
20	A"	973	961	0.08	1.06	0.75	0.86
21	A"	875	863	0.79	0.32	0.75	0.86
22	A"	816	806	5.83	1.16	0.75	0.86
23	A"	752	742	63.34	1.84	0.75	0.86
24	A"	637	628	0.25	0.82	0.75	0.86
25	A"	593	586	7.28	0.09	0.75	0.86
26	A"	290	286	12.08	0.54	0.75	0.86
27	A"	131	129	1.00	1.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16985.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 16764.5 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 B97D3/6-311+G(3df,2p)

A	B	C
0.27126	0.06926	0.05517

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.531	-0.900
C2	-0.512	-1.766
C3	-1.707	-1.095
C4	0.000	0.368
C5	-1.377	0.287
C6	0.877	1.525
O7	2.094	1.503
H8	-0.251	-2.814
H9	-2.692	-1.539
H10	-2.057	1.128
H11	0.307	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3553	2.2469	1.3749	2.2475	2.4495	2.8668	2.0677	3.2858	3.2880	3.3913
C2	1.3553		1.3710	2.1944	2.2283	3.5718	4.1804	1.0799	2.1920	3.2805	4.3279
C3	2.2469	1.3710		2.2484	1.4215	3.6802	4.6045	2.2526	1.0802	2.2501	4.1070
C4	1.3749	2.1944	2.2484		1.3794	1.4518	2.3820	3.1920	3.2992	2.1929	2.1379
C5	2.2475	2.2283	1.4215	1.3794		2.5716	3.6779	3.2994	2.2508	1.0810	2.7679
C6	2.4495	3.5718	3.6802	1.4518	2.5716		1.2170	4.4832	4.7041	2.9613	1.1155
O7	2.8668	4.1804	4.6045	2.3820	3.6779	1.2170		4.9131	5.6712	4.1683	2.0381
H8	2.0677	1.0799	2.2526	3.1920	3.2994	4.4832	4.9131		2.7534	4.3357	5.3272
H9	3.2858	2.1920	1.0802	3.2992	2.2508	4.7041	5.6712	2.7534		2.7415	5.0182
H10	3.2880	3.2805	2.2501	2.1929	1.0810	2.9613	4.1683	4.3357	2.7415		2.7259
H11	3.3913	4.3279	4.1070	2.1379	2.7679	1.1155	2.0381	5.3272	5.0182	2.7259

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.003	O1	C2	H8	115.759
O1	C4	C5	109.375	O1	C4	C6	120.094
C2	O1	C4	106.978	C2	C3	C5	105.860
C2	C3	H9	126.421	C3	C2	H8	133.238
C3	C5	C4	106.784	C3	C5	H10	127.576
C4	C5	H10	125.640	C4	C6	O7	126.159
C4	C6	H11	112.098	C5	C3	H9	127.719
C5	C4	C6	130.531	O7	C6	H11	121.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.659
2	C	0.200
3	C	-0.231
4	C	0.565
5	C	-0.196
6	C	0.437
7	O	-0.609
8	H	0.142
9	H	0.133
10	H	0.124
11	H	0.094

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

	x	y	z	Total
	-4.158	-1.471	0.000	4.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.370	-3.314	0.000
y	-3.314	-34.682	0.000
z	0.000	0.000	-41.244

Traceless
	x	y	z
x	-6.407	-3.314	0.000
y	-3.314	8.125	0.000
z	0.000	0.000	-1.718

Polar
3z²-r²	-3.436
x²-y²	-9.688
xy	-3.314
xz	0.000
yz	0.000

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

	x	y	z
x	12.437	2.400	0.000
y	2.400	12.765	0.000
z	0.000	0.000	6.077

<r²> (average value of r²) Å²

<r²>	192.526
(<r²>)^1/2	13.875

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.257393
Energy at 298.15K	-343.262123
HF Energy	-343.257393
Nuclear repulsion energy	269.911460

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 B97D3/6-311+G(3df,2p)

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'	3222	3180	0.59	188.63	0.11	0.21
2	A'	3212	3170	0.05	27.44	0.53	0.69
3	A'	3196	3154	1.45	93.73	0.71	0.83
4	A'	2832	2795	109.36	165.14	0.34	0.50
5	A'	1698	1676	292.62	119.89	0.36	0.53
6	A'	1560	1540	71.63	14.17	0.37	0.54
7	A'	1458	1439	103.80	164.61	0.24	0.39
8	A'	1410	1391	1.17	3.98	0.28	0.44
9	A'	1369	1351	13.27	37.46	0.39	0.57
10	A'	1246	1230	21.51	5.66	0.46	0.63
11	A'	1175	1159	6.93	0.42	0.57	0.72
12	A'	1149	1134	7.18	10.73	0.10	0.17
13	A'	1089	1075	24.98	16.92	0.14	0.25
14	A'	1019	1006	35.90	1.35	0.48	0.65
15	A'	931	919	6.60	11.67	0.13	0.23
16	A'	891	879	7.04	4.72	0.73	0.84
17	A'	745	736	70.11	3.70	0.49	0.66
18	A'	488	482	0.75	7.83	0.25	0.40
19	A'	205	202	6.35	0.30	0.26	0.41
20	A"	981	968	0.08	2.13	0.75	0.86
21	A"	884	873	0.95	0.44	0.75	0.86
22	A"	822	811	8.52	0.49	0.75	0.86
23	A"	748	738	57.83	2.30	0.75	0.86
24	A"	624	616	0.49	0.25	0.75	0.86
25	A"	595	587	9.76	0.13	0.75	0.86
26	A"	242	239	12.95	1.81	0.75	0.86
27	A"	153	151	1.86	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16970.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 16750.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.27257	0.06774	0.05426

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.248	-0.303
C2	1.046	-1.642
C3	-0.295	-1.932
C4	0.000	0.293
C5	-0.971	-0.683
C6	-0.039	1.745
O7	-1.069	2.398
H8	1.936	-2.254
H9	-0.736	-2.919
H10	-2.036	-0.500
H11	0.964	2.229

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3546	2.2439	1.3828	2.2510	2.4186	3.5579	2.0687	3.2826	3.2890	2.5475
C2	1.3546		1.3720	2.2002	2.2334	3.5569	4.5600	1.0798	2.1913	3.2862	3.8720
C3	2.2439	1.3720		2.2450	1.4203	3.6860	4.3982	2.2542	1.0804	2.2536	4.3472
C4	1.3828	2.2002	2.2450		1.3770	1.4521	2.3601	3.1993	3.2954	2.1846	2.1621
C5	2.2510	2.2334	1.4203	1.3770		2.6007	3.0820	3.3042	2.2483	1.0800	3.4960
C6	2.4186	3.5569	3.6860	1.4521	2.6007		1.2192	4.4599	4.7156	3.0043	1.1135
O7	3.5579	4.5600	4.3982	2.3601	3.0820	1.2192		5.5375	5.3269	3.0545	2.0399
H8	2.0687	1.0798	2.2542	3.1993	3.3042	4.4599	5.5375		2.7527	4.3413	4.5867
H9	3.2826	2.1913	1.0804	3.2954	2.2483	4.7156	5.3269	2.7527		2.7461	5.4208
H10	3.2890	3.2862	2.2536	2.1846	1.0800	3.0043	3.0545	4.3413	2.7461		4.0550
H11	2.5475	3.8720	4.3472	2.1621	3.4960	1.1135	2.0399	4.5867	5.4208	4.0550

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.761	O1	C2	H8	115.916
O1	C4	C5	109.300	O1	C4	C6	117.085
C2	O1	C4	106.973	C2	C3	C5	106.220
C2	C3	H9	126.225	C3	C2	H8	133.322
C3	C5	C4	106.745	C3	C5	H10	128.157
C4	C5	H10	125.097	C4	C6	O7	123.897
C4	C6	H11	114.208	C5	C3	H9	127.555
C5	C4	C6	133.615	O7	C6	H11	121.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.637
2	C	0.163
3	C	-0.181
4	C	0.430
5	C	-0.179
6	C	0.543
7	O	-0.656
8	H	0.143
9	H	0.133
10	H	0.134
11	H	0.107

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

	x	y	z	Total
	1.444	-3.540	0.000	3.823
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.912	4.112	0.000
y	4.112	-40.945	0.000
z	0.000	0.000	-41.197

Traceless
	x	y	z
x	2.159	4.112	0.000
y	4.112	-0.890	0.000
z	0.000	0.000	-1.269

Polar
3z²-r²	-2.538
x²-y²	2.033
xy	4.112
xz	0.000
yz	0.000

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

	x	y	z
x	10.274	-1.295	0.000
y	-1.295	14.852	0.000
z	0.000	0.000	6.026

<r²> (average value of r²) Å²

<r²>	194.614
(<r²>)^1/2	13.950

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)