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/cc-pVDZ

	hartrees
Energy at 0K	-343.273184
Energy at 298.15K	-343.277883
HF Energy	-343.273184
Nuclear repulsion energy	268.333290

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/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'	3197	3202	0.30	183.47	0.14	0.24
2	A'	3177	3182	0.37	62.47	0.33	0.50
3	A'	3166	3171	1.87	100.76	0.74	0.85
4	A'	2757	2761	144.60	165.79	0.32	0.49
5	A'	1695	1698	277.24	99.42	0.35	0.52
6	A'	1540	1543	6.88	2.35	0.54	0.70
7	A'	1453	1456	40.41	76.93	0.33	0.50
8	A'	1376	1379	28.88	30.48	0.43	0.60
9	A'	1342	1345	0.08	15.55	0.13	0.22
10	A'	1241	1243	42.78	6.57	0.47	0.64
11	A'	1190	1192	1.07	6.86	0.38	0.55
12	A'	1133	1135	4.03	2.95	0.21	0.34
13	A'	1064	1065	9.38	10.94	0.25	0.40
14	A'	1000	1002	37.64	3.05	0.43	0.60
15	A'	901	902	17.29	8.79	0.15	0.25
16	A'	868	869	6.76	6.17	0.75	0.86
17	A'	738	739	55.58	2.35	0.50	0.67
18	A'	483	484	0.68	9.68	0.33	0.49
19	A'	193	194	3.93	0.94	0.69	0.82
20	A"	969	971	0.11	5.65	0.75	0.86
21	A"	866	867	0.61	1.18	0.75	0.86
22	A"	803	804	5.64	0.50	0.75	0.86
23	A"	745	746	42.57	0.87	0.75	0.86
24	A"	634	635	0.17	3.18	0.75	0.86
25	A"	589	590	5.79	0.25	0.75	0.86
26	A"	290	291	8.02	0.76	0.75	0.86
27	A"	136	136	0.71	2.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16772.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 16799.5 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 BLYP/cc-pVDZ

A	B	C
0.26562	0.06835	0.05436

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.525	-0.909
C2	-0.540	-1.768
C3	-1.738	-1.078
C4	0.000	0.376
C5	-1.390	0.312
C6	0.909	1.524
O7	2.137	1.469
H8	-0.286	-2.831
H9	-2.740	-1.516
H10	-2.070	1.169
H11	0.348	2.506

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3680	2.2697	1.3882	2.2710	2.4628	2.8722	2.0864	3.3215	3.3248	3.4197
C2	1.3680		1.3830	2.2103	2.2463	3.5960	4.1995	1.0932	2.2150	3.3112	4.3649
C3	2.2697	1.3830		2.2656	1.4321	3.7113	4.6365	2.2765	1.0937	2.2705	4.1465
C4	1.3882	2.2103	2.2656		1.3912	1.4643	2.4000	3.2197	3.3296	2.2168	2.1584
C5	2.2710	2.2463	1.4321	1.3912		2.5988	3.7114	3.3308	2.2721	1.0943	2.7991
C6	2.4628	3.5960	3.7113	1.4643	2.5988		1.2288	4.5159	4.7492	3.0006	1.1314
O7	2.8722	4.1995	4.6365	2.4000	3.7114	1.2288		4.9355	5.7175	4.2177	2.0679
H8	2.0864	1.0932	2.2765	3.2197	3.3308	4.5159	4.9355		2.7842	4.3794	5.3747
H9	3.3215	2.2150	1.0937	3.3296	2.2721	4.7492	5.7175	2.7842		2.7664	5.0705
H10	3.3248	3.3112	2.2705	2.2168	1.0943	3.0006	4.2177	4.3794	2.7664		2.7635
H11	3.4197	4.3649	4.1465	2.1584	2.7991	1.1314	2.0679	5.3747	5.0705	2.7635

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.191	O1	C2	H8	115.484
O1	C4	C5	109.594	O1	C4	C6	119.375
C2	O1	C4	106.634	C2	C3	C5	105.855
C2	C3	H9	126.456	C3	C2	H8	133.326
C3	C5	C4	106.725	C3	C5	H10	127.464
C4	C5	H10	125.811	C4	C6	O7	125.818
C4	C6	H11	111.878	C5	C3	H9	127.689
C5	C4	C6	131.030	O7	C6	H11	122.304

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.120
2	C	0.134
3	C	0.039
4	C	0.112
5	C	0.013
6	C	0.120
7	O	-0.169
8	H	-0.014
9	H	-0.032
10	H	-0.037
11	H	-0.046

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

	x	y	z	Total
	-3.599	-1.366	0.000	3.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.182	-2.729	0.000
y	-2.729	-34.781	0.000
z	0.000	0.000	-40.692

Traceless
	x	y	z
x	-5.445	-2.729	0.000
y	-2.729	7.156	0.000
z	0.000	0.000	-1.711

Polar
3z²-r²	-3.421
x²-y²	-8.401
xy	-2.729
xz	0.000
yz	0.000

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

	x	y	z
x	11.117	2.150	0.000
y	2.150	11.528	0.000
z	0.000	0.000	3.647

<r²> (average value of r²) Å²

<r²>	194.751
(<r²>)^1/2	13.955

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-343.275156
Energy at 298.15K	-343.279858
HF Energy	-343.275156
Nuclear repulsion energy	267.632455

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/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'	3197	3202	0.40	199.65	0.13	0.24
2	A'	3188	3193	0.05	29.63	0.51	0.67
3	A'	3169	3174	1.57	108.82	0.69	0.82
4	A'	2783	2788	138.69	183.81	0.33	0.50
5	A'	1689	1692	220.09	74.86	0.37	0.54
6	A'	1547	1550	58.39	13.74	0.35	0.52
7	A'	1445	1447	92.83	127.25	0.31	0.47
8	A'	1390	1392	0.70	4.88	0.60	0.75
9	A'	1348	1351	11.46	25.56	0.41	0.58
10	A'	1220	1222	22.99	3.79	0.47	0.64
11	A'	1162	1164	3.18	1.25	0.74	0.85
12	A'	1129	1130	6.93	5.08	0.14	0.25
13	A'	1068	1069	21.72	13.83	0.23	0.38
14	A'	991	993	37.77	0.97	0.37	0.54
15	A'	917	919	5.70	8.58	0.17	0.30
16	A'	867	868	4.80	5.72	0.74	0.85
17	A'	734	735	60.38	3.55	0.54	0.70
18	A'	479	480	0.70	8.47	0.38	0.55
19	A'	199	199	5.79	0.18	0.37	0.54
20	A"	982	983	0.18	6.94	0.75	0.86
21	A"	878	880	0.96	1.50	0.75	0.86
22	A"	812	813	7.63	1.12	0.75	0.86
23	A"	741	742	38.40	0.79	0.75	0.86
24	A"	626	627	0.00	1.02	0.75	0.86
25	A"	591	592	8.26	0.64	0.75	0.86
26	A"	258	259	8.81	2.21	0.75	0.86
27	A"	159	159	1.20	1.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16784.0 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 16810.8 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 BLYP/cc-pVDZ

A	B	C
0.26659	0.06688	0.05347

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.276	-0.261
C2	1.108	-1.620
C3	-0.235	-1.953
C4	0.000	0.297
C5	-0.952	-0.714
C6	-0.101	1.757
O7	-1.171	2.366
H8	2.029	-2.209
H9	-0.651	-2.965
H10	-2.034	-0.559
H11	0.898	2.284

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3689	2.2684	1.3929	2.2738	2.4434	3.5905	2.0882	3.3199	3.3236	2.5727
C2	1.3689		1.3841	2.2143	2.2504	3.5869	4.5916	1.0931	2.2142	3.3166	3.9090
C3	2.2684	1.3841		2.2623	1.4308	3.7123	4.4191	2.2785	1.0939	2.2757	4.3853
C4	1.3929	2.2143	2.2623		1.3893	1.4633	2.3773	3.2246	3.3263	2.2071	2.1798
C5	2.2738	2.2504	1.4308	1.3893		2.6140	3.0883	3.3346	2.2703	1.0932	3.5229
C6	2.4434	3.5869	3.7123	1.4633	2.6140		1.2312	4.5019	4.7537	3.0168	1.1294
O7	3.5905	4.5916	4.4191	2.3773	3.0883	1.2312		5.5832	5.3561	3.0498	2.0708
H8	2.0882	1.0931	2.2785	3.2246	3.3346	4.5019	5.5832		2.7842	4.3853	4.6327
H9	3.3199	2.2142	1.0939	3.3263	2.2703	4.7537	5.3561	2.7842		2.7750	5.4720
H10	3.3236	3.3166	2.2757	2.2071	1.0932	3.0168	3.0498	4.3853	2.7750		4.0839
H11	2.5727	3.9090	4.3853	2.1798	3.5229	1.1294	2.0708	4.6327	5.4720	4.0839

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.964	O1	C2	H8	115.577
O1	C4	C5	109.623	O1	C4	C6	117.601
C2	O1	C4	106.593	C2	C3	C5	106.148
C2	C3	H9	126.247	C3	C2	H8	133.460
C3	C5	C4	106.672	C3	C5	H10	128.242
C4	C5	H10	125.086	C4	C6	O7	123.612
C4	C6	H11	113.821	C5	C3	H9	127.605
C5	C4	C6	132.775	O7	C6	H11	122.568

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.136
2	C	0.129
3	C	0.041
4	C	0.082
5	C	0.031
6	C	0.142
7	O	-0.174
8	H	-0.015
9	H	-0.032
10	H	-0.033
11	H	-0.036

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

	x	y	z	Total
	1.373	-3.139	0.000	3.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.652	3.247	0.000
y	3.247	-39.990	0.000
z	0.000	0.000	-40.667

Traceless
	x	y	z
x	1.676	3.247	0.000
y	3.247	-0.330	0.000
z	0.000	0.000	-1.346

Polar
3z²-r²	-2.691
x²-y²	1.337
xy	3.247
xz	0.000
yz	0.000

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

	x	y	z
x	9.330	-1.183	0.000
y	-1.183	13.342	0.000
z	0.000	0.000	3.638

<r²> (average value of r²) Å²

<r²>	196.792
(<r²>)^1/2	14.028

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/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/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)