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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-343.211592
Energy at 298.15K	-343.216480
HF Energy	-342.801392
Nuclear repulsion energy	271.928494

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 B2PLYP/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'	3298	3165	0.00	156.91	0.14	0.24
2	A'	3279	3146	0.19	55.93	0.41	0.59
3	A'	3268	3135	1.06	77.17	0.67	0.81
4	A'	2931	2812	102.11	146.58	0.30	0.46
5	A'	1750	1679	299.52	144.14	0.33	0.49
6	A'	1601	1536	7.91	5.57	0.49	0.66
7	A'	1510	1449	41.06	92.62	0.30	0.46
8	A'	1435	1376	39.87	49.75	0.38	0.55
9	A'	1403	1346	0.24	26.28	0.13	0.22
10	A'	1304	1251	45.70	5.95	0.47	0.64
11	A'	1253	1202	2.45	10.05	0.33	0.50
12	A'	1194	1145	9.14	5.27	0.12	0.21
13	A'	1111	1066	6.76	11.19	0.32	0.49
14	A'	1045	1003	41.00	5.10	0.36	0.53
15	A'	947	909	17.85	6.66	0.09	0.17
16	A'	901	864	10.22	6.85	0.72	0.83
17	A'	769	737	65.96	1.70	0.74	0.85
18	A'	501	480	0.94	7.86	0.28	0.44
19	A'	203	194	5.62	0.97	0.65	0.79
20	A"	1015	973	0.08	2.32	0.75	0.86
21	A"	905	868	0.90	0.68	0.75	0.86
22	A"	850	815	5.69	0.19	0.75	0.86
23	A"	783	751	63.86	0.08	0.75	0.86
24	A"	659	632	0.55	1.75	0.75	0.86
25	A"	613	588	7.50	0.16	0.75	0.86
26	A"	295	283	12.78	0.51	0.75	0.86
27	A"	135	130	1.44	1.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17477.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16767.6 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 B2PLYP/cc-pVTZ

A	B	C
0.27335	0.07007	0.05578

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.514	-0.897
C2	-0.538	-1.744
C3	-1.719	-1.062
C4	0.000	0.367
C5	-1.369	0.314
C6	0.902	1.506
O7	2.113	1.443
H8	-0.297	-2.791
H9	-2.704	-1.492
H10	-2.033	1.160
H11	0.369	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3509	2.2386	1.3645	2.2384	2.4338	2.8346	2.0606	3.2721	3.2734	3.3743
C2	1.3509		1.3634	2.1792	2.2193	3.5549	4.1463	1.0743	2.1801	3.2665	4.3152
C3	2.2386	1.3634		2.2357	1.4196	3.6692	4.5786	2.2384	1.0746	2.2447	4.1071
C4	1.3645	2.1792	2.2357		1.3703	1.4524	2.3714	3.1725	3.2815	2.1818	2.1392
C5	2.2384	2.2193	1.4196	1.3703		2.5650	3.6611	3.2847	2.2454	1.0757	2.7733
C6	2.4338	3.5549	3.6692	1.4524	2.5650		1.2130	4.4612	4.6891	2.9545	1.1053
O7	2.8346	4.1463	4.5786	2.3714	3.6611	1.2130		4.8726	5.6410	4.1553	2.0259
H8	2.0606	1.0743	2.2384	3.1725	3.2847	4.4612	4.8726		2.7349	4.3159	5.3076
H9	3.2721	2.1801	1.0746	3.2815	2.2454	4.6891	5.6410	2.7349		2.7362	5.0176
H10	3.2734	3.2665	2.2447	2.1818	1.0757	2.9545	4.1553	4.3159	2.7362		2.7376
H11	3.3743	4.3152	4.1071	2.1392	2.7733	1.1053	2.0259	5.3076	5.0176	2.7376

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.127	O1	C2	H8	115.886
O1	C4	C5	109.864	O1	C4	C6	119.509
C2	O1	C4	106.746	C2	C3	C5	105.757
C2	C3	H9	126.406	C3	C2	H8	132.987
C3	C5	C4	106.506	C3	C5	H10	127.673
C4	C5	H10	125.821	C4	C6	O7	125.429
C4	C6	H11	112.815	C5	C3	H9	127.837
C5	C4	C6	130.627	O7	C6	H11	121.756

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.108
2	C	-0.025
3	C	-0.178
4	C	0.151
5	C	-0.196
6	C	0.064
7	O	-0.251
8	H	0.164
9	H	0.155
10	H	0.156
11	H	0.068

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

	x	y	z	Total
	-3.922	-1.126	0.000	4.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.143	-2.913	0.009
y	-2.913	-34.192	0.002
z	0.009	0.002	-41.314

Traceless
	x	y	z
x	-6.390	-2.913	0.009
y	-2.913	8.536	0.002
z	0.009	0.002	-2.146

Polar
3z²-r²	-4.293
x²-y²	-9.950
xy	-2.913
xz	0.009
yz	0.002

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

	x	y	z
x	11.262	1.986	-0.001
y	1.986	11.218	-0.000
z	-0.001	-0.000	4.808

<r²> (average value of r²) Å²

<r²>	190.625
(<r²>)^1/2	13.807

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-343.212735
Energy at 298.15K	-343.217602
HF Energy	-342.802483
Nuclear repulsion energy	271.086657

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 B2PLYP/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'	3299	3165	0.06	165.78	0.14	0.24
2	A'	3286	3153	0.87	31.12	0.36	0.53
3	A'	3272	3139	0.67	84.60	0.72	0.84
4	A'	2953	2833	92.25	153.68	0.30	0.46
5	A'	1744	1673	239.18	108.51	0.35	0.52
6	A'	1609	1543	62.39	28.09	0.35	0.52
7	A'	1500	1440	106.40	186.39	0.28	0.44
8	A'	1449	1390	1.75	4.95	0.68	0.81
9	A'	1404	1347	13.46	37.24	0.35	0.52
10	A'	1275	1223	27.50	4.39	0.38	0.55
11	A'	1233	1183	3.79	3.21	0.34	0.50
12	A'	1184	1136	11.64	9.54	0.12	0.21
13	A'	1115	1069	20.10	13.62	0.36	0.53
14	A'	1039	996	38.39	3.64	0.33	0.49
15	A'	963	924	8.32	6.97	0.12	0.22
16	A'	901	865	6.58	5.82	0.75	0.86
17	A'	760	729	74.53	2.72	0.69	0.81
18	A'	497	477	0.66	6.16	0.32	0.49
19	A'	206	198	6.77	0.34	0.38	0.55
20	A"	1023	981	0.02	3.62	0.75	0.86
21	A"	913	876	1.21	0.74	0.75	0.86
22	A"	856	822	7.86	0.03	0.75	0.86
23	A"	780	748	59.00	0.22	0.75	0.86
24	A"	648	622	0.57	0.72	0.75	0.86
25	A"	614	590	9.96	0.28	0.75	0.86
26	A"	253	242	12.99	1.55	0.75	0.86
27	A"	157	150	2.77	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17464.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16755.5 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 B2PLYP/cc-pVTZ

A	B	C
0.27494	0.06833	0.05473

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.244	-0.289
C2	1.054	-1.626
C3	-0.277	-1.928
C4	0.000	0.287
C5	-0.962	-0.686
C6	-0.052	1.739
O7	-1.086	2.377
H8	1.943	-2.229
H9	-0.704	-2.914
H10	-2.022	-0.510
H11	0.937	2.230

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3510	2.2360	1.3711	2.2417	2.4068	3.5406	2.0623	3.2693	3.2739	2.5378
C2	1.3510		1.3643	2.1845	2.2244	3.5425	4.5392	1.0742	2.1793	3.2725	3.8583
C3	2.2360	1.3643		2.2322	1.4183	3.6739	4.3801	2.2401	1.0748	2.2490	4.3315
C4	1.3711	2.1845	2.2322		1.3684	1.4530	2.3551	3.1791	3.2776	2.1735	2.1571
C5	2.2417	2.2244	1.4183	1.3684		2.5904	3.0654	3.2894	2.2428	1.0748	3.4799
C6	2.4068	3.5425	3.6739	1.4530	2.5904		1.2149	4.4415	4.6987	2.9900	1.1038
O7	3.5406	4.5392	4.3801	2.3551	3.0654	1.2149		5.5127	5.3046	3.0347	2.0279
H8	2.0623	1.0742	2.2401	3.1791	3.2894	4.4415	5.5127		2.7345	4.3220	4.5715
H9	3.2693	2.1793	1.0748	3.2776	2.2428	4.6987	5.3046	2.7345		2.7418	5.3996
H10	3.2739	3.2725	2.2490	2.1735	1.0748	2.9900	3.0347	4.3220	2.7418		4.0327
H11	2.5378	3.8583	4.3315	2.1571	3.4799	1.1038	2.0279	4.5715	5.3996	4.0327

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.868	O1	C2	H8	116.034
O1	C4	C5	109.832	O1	C4	C6	116.883
C2	O1	C4	106.738	C2	C3	C5	106.123
C2	C3	H9	126.209	C3	C2	H8	133.098
C3	C5	C4	106.439	C3	C5	H10	128.332
C4	C5	H10	125.229	C4	C6	O7	123.709
C4	C6	H11	114.369	C5	C3	H9	127.668
C5	C4	C6	133.285	O7	C6	H11	121.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.135
2	C	-0.034
3	C	-0.166
4	C	0.146
5	C	-0.184
6	C	0.069
7	O	-0.259
8	H	0.163
9	H	0.155
10	H	0.168
11	H	0.078

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

	x	y	z	Total
	1.458	-3.185	0.000	3.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.816	3.938	0.001
y	3.938	-40.388	0.008
z	0.001	0.008	-41.285

Traceless
	x	y	z
x	2.021	3.938	0.001
y	3.938	-0.338	0.008
z	0.001	0.008	-1.683

Polar
3z²-r²	-3.366
x²-y²	1.572
xy	3.938
xz	0.001
yz	0.008

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

	x	y	z
x	9.375	-1.085	0.000
y	-1.085	13.078	-0.001
z	0.000	-0.001	4.789

<r²> (average value of r²) Å²

<r²>	193.029
(<r²>)^1/2	13.893

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)