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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-343.475812
Energy at 298.15K	-343.480709
HF Energy	-343.475812
Nuclear repulsion energy	272.025582

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 B3LYPultrafine/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'	3274	3165	0.05	158.75	0.14	0.24
2	A'	3255	3146	0.18	55.69	0.40	0.57
3	A'	3244	3136	1.25	80.85	0.70	0.82
4	A'	2893	2797	105.98	148.16	0.31	0.47
5	A'	1767	1708	337.50	133.37	0.34	0.51
6	A'	1603	1549	8.91	7.96	0.49	0.66
7	A'	1506	1456	44.18	91.81	0.29	0.45
8	A'	1432	1384	42.61	47.27	0.39	0.56
9	A'	1400	1353	0.54	24.41	0.12	0.22
10	A'	1290	1247	51.54	5.84	0.54	0.71
11	A'	1250	1209	1.25	10.48	0.34	0.50
12	A'	1186	1147	6.92	4.56	0.14	0.24
13	A'	1112	1075	8.33	11.76	0.29	0.45
14	A'	1042	1008	41.55	4.41	0.40	0.57
15	A'	947	915	19.21	7.12	0.10	0.19
16	A'	904	873	10.46	6.80	0.73	0.84
17	A'	768	742	67.24	1.63	0.70	0.82
18	A'	502	485	0.92	8.11	0.28	0.44
19	A'	205	198	5.58	0.95	0.66	0.80
20	A"	1013	979	0.08	2.47	0.75	0.86
21	A"	911	880	1.03	0.77	0.75	0.86
22	A"	854	825	4.99	0.19	0.75	0.86
23	A"	782	756	62.26	0.07	0.75	0.86
24	A"	660	638	0.44	1.81	0.75	0.86
25	A"	612	592	7.91	0.18	0.75	0.86
26	A"	296	286	12.67	0.50	0.75	0.86
27	A"	137	132	1.43	1.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17420.6 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 16840.5 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.27398	0.07002	0.05576

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.897
C2	-0.530	-1.748
C3	-1.712	-1.071
C4	0.000	0.367
C5	-1.368	0.305
C6	0.895	1.510
O7	2.104	1.459
H8	-0.286	-2.796
H9	-2.697	-1.504
H10	-2.037	1.149
H11	0.354	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3485	2.2348	1.3657	2.2349	2.4373	2.8415	2.0609	3.2698	3.2719	3.3783
C2	1.3485		1.3617	2.1807	2.2178	3.5565	4.1503	1.0756	2.1804	3.2653	4.3166
C3	2.2348	1.3617		2.2361	1.4193	3.6690	4.5785	2.2373	1.0758	2.2438	4.1057
C4	1.3657	2.1807	2.2361		1.3690	1.4518	2.3702	3.1757	3.2824	2.1819	2.1393
C5	2.2349	2.2178	1.4193	1.3690		2.5633	3.6579	3.2843	2.2453	1.0767	2.7708
C6	2.4373	3.5565	3.6690	1.4518	2.5633		1.2097	4.4651	4.6891	2.9543	1.1081
O7	2.8415	4.1503	4.5785	2.3702	3.6579	1.2097		4.8802	5.6414	4.1523	2.0245
H8	2.0609	1.0756	2.2373	3.1757	3.2843	4.4651	4.8802		2.7349	4.3155	5.3114
H9	3.2698	2.1804	1.0758	3.2824	2.2453	4.6891	5.6414	2.7349		2.7335	5.0153
H10	3.2719	3.2653	2.2438	2.1819	1.0767	2.9543	4.1523	4.3155	2.7335		2.7348
H11	3.3783	4.3166	4.1057	2.1393	2.7708	1.1081	2.0245	5.3114	5.0153	2.7348

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.087	O1	C2	H8	116.010
O1	C4	C5	109.621	O1	C4	C6	119.743
C2	O1	C4	106.914	C2	C3	C5	105.756
C2	C3	H9	126.495	C3	C2	H8	132.903
C3	C5	C4	106.621	C3	C5	H10	127.510
C4	C5	H10	125.868	C4	C6	O7	125.641
C4	C6	H11	112.687	C5	C3	H9	127.749
C5	C4	C6	130.636	O7	C6	H11	121.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.124
2	C	0.010
3	C	-0.156
4	C	0.157
5	C	-0.168
6	C	0.085
7	O	-0.261
8	H	0.142
9	H	0.131
10	H	0.132
11	H	0.052

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

	x	y	z	Total
	-4.026	-1.244	0.000	4.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.164	-3.063	0.000
y	-3.063	-34.242	0.000
z	0.000	0.000	-41.115

Traceless
	x	y	z
x	-6.485	-3.063	0.000
y	-3.063	8.397	0.000
z	0.000	0.000	-1.912

Polar
3z²-r²	-3.824
x²-y²	-9.922
xy	-3.063
xz	0.000
yz	0.000

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

	x	y	z
x	11.331	2.067	0.000
y	2.067	11.404	0.000
z	0.000	0.000	4.820

<r²> (average value of r²) Å²

<r²>	190.633
(<r²>)^1/2	13.807

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-343.477021
Energy at 298.15K	-343.481897
HF Energy	-343.477021
Nuclear repulsion energy	271.200394

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 B3LYPultrafine/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'	3274	3165	0.13	168.18	0.14	0.25
2	A'	3263	3155	0.55	30.02	0.41	0.59
3	A'	3248	3139	0.95	88.19	0.71	0.83
4	A'	2910	2813	97.67	157.15	0.31	0.48
5	A'	1763	1705	273.81	100.67	0.37	0.54
6	A'	1608	1555	60.75	23.20	0.37	0.54
7	A'	1494	1444	117.97	176.98	0.28	0.43
8	A'	1446	1398	2.09	5.86	0.74	0.85
9	A'	1401	1355	13.88	34.57	0.36	0.53
10	A'	1271	1228	26.49	4.71	0.45	0.62
11	A'	1221	1180	4.77	1.71	0.35	0.52
12	A'	1177	1138	12.81	8.89	0.12	0.21
13	A'	1115	1078	24.01	14.00	0.32	0.49
14	A'	1036	1002	38.33	3.08	0.37	0.54
15	A'	963	931	7.77	7.53	0.14	0.24
16	A'	903	873	7.38	5.90	0.75	0.86
17	A'	760	734	76.89	2.98	0.62	0.77
18	A'	497	481	0.77	6.30	0.32	0.49
19	A'	209	202	6.74	0.31	0.37	0.54
20	A"	1023	989	0.02	3.84	0.75	0.86
21	A"	919	888	1.33	0.89	0.75	0.86
22	A"	861	832	6.54	0.02	0.75	0.86
23	A"	780	754	57.76	0.24	0.75	0.86
24	A"	649	627	0.40	0.69	0.75	0.86
25	A"	614	594	10.81	0.32	0.75	0.86
26	A"	254	246	12.86	1.57	0.75	0.86
27	A"	158	153	2.69	1.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17408.1 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 16828.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.27577	0.06829	0.05474

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.242	-0.294
C2	1.049	-1.629
C3	-0.280	-1.927
C4	0.000	0.288
C5	-0.962	-0.683
C6	-0.050	1.740
O7	-1.078	2.381
H8	1.937	-2.236
H9	-0.713	-2.912
H10	-2.023	-0.507
H11	0.943	2.228

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3491	2.2326	1.3720	2.2384	2.4097	3.5410	2.0628	3.2675	3.2726	2.5398
C2	1.3491		1.3626	2.1858	2.2228	3.5439	4.5395	1.0754	2.1797	3.2712	3.8589
C3	2.2326	1.3626		2.2326	1.4182	3.6737	4.3808	2.2390	1.0760	2.2479	4.3313
C4	1.3720	2.1858	2.2326		1.3671	1.4524	2.3540	3.1821	3.2786	2.1741	2.1571
C5	2.2384	2.2228	1.4182	1.3671		2.5888	3.0662	3.2890	2.2427	1.0758	3.4793
C6	2.4097	3.5439	3.6737	1.4524	2.5888		1.2114	4.4450	4.6987	2.9904	1.1070
O7	3.5410	4.5395	4.3808	2.3540	3.0662	1.2114		5.5144	5.3054	3.0389	2.0270
H8	2.0628	1.0754	2.2390	3.1821	3.2890	4.4450	5.5144		2.7348	4.3215	4.5738
H9	3.2675	2.1797	1.0760	3.2786	2.2427	4.6987	5.3054	2.7348		2.7386	5.4004
H10	3.2726	3.2712	2.2479	2.1741	1.0758	2.9904	3.0389	4.3215	2.7386		4.0353
H11	2.5398	3.8589	4.3313	2.1571	3.4793	1.1070	2.0270	4.5738	5.4004	4.0353

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.831	O1	C2	H8	116.143
O1	C4	C5	109.615	O1	C4	C6	117.087
C2	O1	C4	106.887	C2	C3	C5	106.121
C2	C3	H9	126.313	C3	C2	H8	133.026
C3	C5	C4	106.545	C3	C5	H10	128.140
C4	C5	H10	125.315	C4	C6	O7	123.932
C4	C6	H11	114.205	C5	C3	H9	127.566
C5	C4	C6	133.298	O7	C6	H11	121.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.151
2	C	0.001
3	C	-0.144
4	C	0.152
5	C	-0.158
6	C	0.091
7	O	-0.269
8	H	0.141
9	H	0.130
10	H	0.145
11	H	0.062

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

	x	y	z	Total
	1.459	-3.340	0.000	3.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.758	3.996	0.000
y	3.996	-40.526	0.000
z	0.000	0.000	-41.085

Traceless
	x	y	z
x	2.048	3.996	0.000
y	3.996	-0.605	0.000
z	0.000	0.000	-1.443

Polar
3z²-r²	-2.886
x²-y²	1.769
xy	3.996
xz	0.000
yz	0.000

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

	x	y	z
x	9.416	-1.090	0.000
y	-1.090	13.299	0.000
z	0.000	0.000	4.800

<r²> (average value of r²) Å²

<r²>	192.996
(<r²>)^1/2	13.892

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)