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 LSDA/6-31G*

	hartrees
Energy at 0K	-341.508297
Energy at 298.15K	-341.513034
Nuclear repulsion energy	272.467066

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3168	0.32
2	A'	3211	3151	0.85
3	A'	3200	3141	0.36
4	A'	2812	2759	114.48
5	A'	1784	1750	269.43
6	A'	1601	1571	8.20
7	A'	1507	1479	49.03
8	A'	1434	1407	25.46
9	A'	1361	1336	3.98
10	A'	1326	1301	29.32
11	A'	1250	1227	4.03
12	A'	1195	1173	3.83
13	A'	1100	1079	14.30
14	A'	1021	1002	39.73
15	A'	947	930	15.65
16	A'	878	862	9.81
17	A'	761	747	52.43
18	A'	496	486	1.33
19	A'	187	184	5.02
20	A"	973	955	0.10
21	A"	860	844	0.95
22	A"	799	784	6.80
23	A"	749	735	56.42
24	A"	657	645	0.98
25	A"	598	587	6.75
26	A"	296	291	9.42
27	A"	137	135	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17184.1 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16862.8 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 LSDA/6-31G*

A	B	C
0.27270	0.07083	0.05622

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.886
C2	-0.531	-1.730
C3	-1.719	-1.051
C4	0.000	0.372
C5	-1.374	0.317
C6	0.902	1.493
O7	2.118	1.413
H8	-0.280	-2.791
H9	-2.717	-1.488
H10	-2.046	1.177
H11	0.364	2.482

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3394	2.2341	1.3568	2.2344	2.4111	2.8069	2.0620	3.2818	3.2834	3.3709
C2	1.3394		1.3691	2.1683	2.2142	3.5276	4.1113	1.0899	2.1997	3.2781	4.3064
C3	2.2341	1.3691		2.2315	1.4102	3.6527	4.5606	2.2584	1.0899	2.2509	4.1012
C4	1.3568	2.1683	2.2315		1.3755	1.4390	2.3605	3.1754	3.2932	2.1986	2.1412
C5	2.2344	2.2142	1.4102	1.3755		2.5626	3.6608	3.2949	2.2500	1.0910	2.7769
C6	2.4111	3.5276	3.6527	1.4390	2.5626		1.2184	4.4442	4.6894	2.9654	1.1259
O7	2.8069	4.1113	4.5606	2.3605	3.6608	1.2184		4.8407	5.6395	4.1710	2.0535
H8	2.0620	1.0899	2.2584	3.1754	3.2949	4.4442	4.8407		2.7634	4.3428	5.3122
H9	3.2818	2.1997	1.0899	3.2932	2.2500	4.6894	5.6395	2.7634		2.7482	5.0260
H10	3.2834	3.2781	2.2509	2.1986	1.0910	2.9654	4.1710	4.3428	2.7482		2.7413
H11	3.3709	4.3064	4.1012	2.1412	2.7769	1.1259	2.0535	5.3122	5.0260	2.7413

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.139	O1	C2	H8	115.785
O1	C4	C5	109.725	O1	C4	C6	119.148
C2	O1	C4	107.067	C2	C3	C5	105.617
C2	C3	H9	126.534	C3	C2	H8	133.076
C3	C5	C4	106.452	C3	C5	H10	127.842
C4	C5	H10	125.706	C4	C6	O7	125.105
C4	C6	H11	112.624	C5	C3	H9	127.849
C5	C4	C6	131.127	O7	C6	H11	122.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.337
2	C	0.049
3	C	-0.206
4	C	0.264
5	C	-0.195
6	C	0.097
7	O	-0.360
8	H	0.197
9	H	0.183
10	H	0.187
11	H	0.122

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

	x	y	z	Total
	-3.914	-1.402	0.000	4.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.711	-2.770	0.000
y	-2.770	-33.485	0.000
z	0.000	0.000	-40.402

Traceless
	x	y	z
x	-5.768	-2.770	0.000
y	-2.770	8.072	0.000
z	0.000	0.000	-2.304

Polar
3z²-r²	-4.609
x²-y²	-9.227
xy	-2.770
xz	0.000
yz	0.000

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

	x	y	z
x	10.639	2.062	0.000
y	2.062	10.790	0.000
z	0.000	0.000	3.346

<r²> (average value of r²) Å²

<r²>	188.876
(<r²>)^1/2	13.743

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-341.509801
Energy at 298.15K	-341.514524
Nuclear repulsion energy	271.664106

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3168	0.44
2	A'	3219	3159	2.63
3	A'	3205	3145	0.19
4	A'	2834	2781	107.56
5	A'	1777	1743	230.47
6	A'	1611	1581	51.47
7	A'	1501	1473	91.07
8	A'	1437	1410	0.02
9	A'	1383	1358	13.74
10	A'	1267	1244	17.60
11	A'	1256	1232	3.18
12	A'	1182	1160	7.91
13	A'	1107	1087	23.79
14	A'	1012	993	42.03
15	A'	957	939	3.97
16	A'	877	861	5.53
17	A'	743	729	55.74
18	A'	496	487	1.22
19	A'	188	184	6.87
20	A"	983	964	0.00
21	A"	870	853	1.46
22	A"	806	791	10.31
23	A"	745	731	50.30
24	A"	646	634	1.09
25	A"	600	589	9.64
26	A"	259	255	10.49
27	A"	162	159	1.39

Unscaled Zero Point Vibrational Energy (zpe) 17175.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16854.6 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 LSDA/6-31G*

A	B	C
0.27361	0.06917	0.05521

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.235
C2	1.121	-1.569
C3	-0.202	-1.926
C4	0.000	0.292
C5	-0.929	-0.720
C6	-0.122	1.725
O7	-1.194	2.307
H8	2.048	-2.141
H9	-0.596	-2.943
H10	-2.010	-0.574
H11	0.862	2.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3401	2.2320	1.3613	2.2373	2.3957	3.5302	2.0642	3.2795	3.2820	2.5363
C2	1.3401		1.3702	2.1724	2.2191	3.5206	4.5146	1.0897	2.1989	3.2848	3.8477
C3	2.2320	1.3702		2.2277	1.4091	3.6527	4.3482	2.2602	1.0900	2.2580	4.3294
C4	1.3613	2.1724	2.2277		1.3737	1.4384	2.3423	3.1805	3.2893	2.1881	2.1578
C5	2.2373	2.2191	1.4091	1.3737		2.5750	3.0382	3.2994	2.2480	1.0901	3.4854
C6	2.3957	3.5206	3.6527	1.4384	2.5750		1.2203	4.4336	4.6922	2.9748	1.1243
O7	3.5302	4.5146	4.3482	2.3423	3.0382	1.2203		5.5045	5.2838	2.9937	2.0565
H8	2.0642	1.0897	2.2602	3.1805	3.2994	4.4336	5.5045		2.7629	4.3500	4.5680
H9	3.2795	2.1989	1.0900	3.2893	2.2480	4.6922	5.2838	2.7629		2.7590	5.4130
H10	3.2820	3.2848	2.2580	2.1881	1.0901	2.9748	2.9937	4.3500	2.7590		4.0413
H11	2.5363	3.8477	4.3294	2.1578	3.4854	1.1243	2.0565	4.5680	5.4130	4.0413

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.873	O1	C2	H8	115.940
O1	C4	C5	109.769	O1	C4	C6	117.645
C2	O1	C4	107.058	C2	C3	C5	105.949
C2	C3	H9	126.325	C3	C2	H8	133.186
C3	C5	C4	106.350	C3	C5	H10	128.785
C4	C5	H10	124.865	C4	C6	O7	123.310
C4	C6	H11	114.143	C5	C3	H9	127.726
C5	C4	C6	132.586	O7	C6	H11	122.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.356
2	C	0.044
3	C	-0.205
4	C	0.258
5	C	-0.178
6	C	0.095
7	O	-0.363
8	H	0.196
9	H	0.183
10	H	0.199
11	H	0.128

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

	x	y	z	Total
	1.543	-3.362	0.000	3.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.903	3.493	0.000
y	3.493	-39.083	0.000
z	0.000	0.000	-40.372

Traceless
	x	y	z
x	1.824	3.493	0.000
y	3.493	0.055	0.000
z	0.000	0.000	-1.879

Polar
3z²-r²	-3.758
x²-y²	1.180
xy	3.493
xz	0.000
yz	0.000

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

	x	y	z
x	8.843	-1.272	0.000
y	-1.272	12.586	0.000
z	0.000	0.000	3.346

<r²> (average value of r²) Å²

<r²>	191.089
(<r²>)^1/2	13.823

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: LSDA/6-31G*

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: LSDA/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)