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 M06-2X/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.344460
Energy at 298.15K	-343.349371
HF Energy	-343.344460
Nuclear repulsion energy	272.938720

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 M06-2X/daug-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'	3304	3304	0.22	152.06	0.10	0.19
2	A'	3285	3285	1.12	47.36	0.57	0.72
3	A'	3273	3273	0.72	71.59	0.55	0.71
4	A'	2972	2972	71.64	123.06	0.28	0.44
5	A'	1831	1831	388.15	176.66	0.31	0.47
6	A'	1642	1642	14.06	16.47	0.42	0.59
7	A'	1536	1536	45.66	140.66	0.21	0.35
8	A'	1452	1452	48.39	55.78	0.38	0.55
9	A'	1405	1405	0.37	24.77	0.10	0.18
10	A'	1328	1328	39.73	7.36	0.58	0.74
11	A'	1255	1255	4.66	14.77	0.41	0.58
12	A'	1214	1214	12.58	6.30	0.12	0.21
13	A'	1127	1127	8.72	14.12	0.28	0.44
14	A'	1038	1038	41.90	7.30	0.42	0.59
15	A'	969	969	19.09	5.34	0.05	0.10
16	A'	905	905	12.38	6.87	0.72	0.84
17	A'	775	775	69.76	1.49	0.75	0.86
18	A'	504	504	1.18	7.14	0.19	0.32
19	A'	203	203	6.47	0.94	0.65	0.79
20	A"	1028	1028	0.12	1.50	0.75	0.86
21	A"	937	937	1.13	0.89	0.75	0.86
22	A"	880	880	3.87	0.84	0.75	0.86
23	A"	803	803	68.31	1.01	0.75	0.86
24	A"	668	668	0.46	0.91	0.75	0.86
25	A"	619	619	8.13	0.20	0.75	0.86
26	A"	294	294	14.84	0.33	0.75	0.86
27	A"	135	135	1.89	1.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17690.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17690.5 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 M06-2X/daug-cc-pVTZ

A	B	C
0.27563	0.07054	0.05616

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

Geometric Data calculated at M06-2X/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.505	-0.894
C2	-0.541	-1.736
C3	-1.716	-1.058
C4	0.000	0.362
C5	-1.361	0.320
C6	0.907	1.502
O7	2.108	1.429
H8	-0.302	-2.785
H9	-2.702	-1.486
H10	-2.018	1.173
H11	0.383	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3426	2.2271	1.3537	2.2260	2.4299	2.8228	2.0561	3.2614	3.2615	3.3708
C2	1.3426		1.3575	2.1669	2.2136	3.5476	4.1276	1.0757	2.1761	3.2628	4.3111
C3	2.2271	1.3575		2.2274	1.4222	3.6656	4.5618	2.2327	1.0753	2.2506	4.1091
C4	1.3537	2.1669	2.2274		1.3619	1.4572	2.3628	3.1617	3.2741	2.1751	2.1470
C5	2.2260	2.2136	1.4222	1.3619		2.5585	3.6425	3.2805	2.2495	1.0768	2.7726
C6	2.4299	3.5476	3.6656	1.4572	2.5585		1.2029	4.4548	4.6865	2.9443	1.1047
O7	2.8228	4.1276	4.5618	2.3628	3.6425	1.2029		4.8549	5.6251	4.1344	2.0170
H8	2.0561	1.0757	2.2327	3.1617	3.2805	4.4548	4.8549		2.7292	4.3140	5.3042
H9	3.2614	2.1761	1.0753	3.2741	2.2495	4.6865	5.6251	2.7292		2.7457	5.0210
H10	3.2615	3.2628	2.2506	2.1751	1.0768	2.9443	4.1344	4.3140	2.7457		2.7318
H11	3.3708	4.3111	4.1091	2.1470	2.7726	1.1047	2.0170	5.3042	5.0210	2.7318

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.143	O1	C2	H8	116.037
O1	C4	C5	110.106	O1	C4	C6	119.591
C2	O1	C4	106.963	C2	C3	C5	105.542
C2	C3	H9	126.498	C3	C2	H8	132.819
C3	C5	C4	106.245	C3	C5	H10	127.939
C4	C5	H10	125.817	C4	C6	O7	125.035
C4	C6	H11	113.154	C5	C3	H9	127.960
C5	C4	C6	130.303	O7	C6	H11	121.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.563
2	C	-0.628
3	C	-0.846
4	C	1.129
5	C	-0.614
6	C	0.094
7	O	-1.237
8	H	0.884
9	H	0.364
10	H	0.530
11	H	0.887

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

	x	y	z	Total
	-4.064	-0.986	0.000	4.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.539	-2.956	0.000
y	-2.956	-33.795	0.000
z	0.000	0.000	-41.484

Traceless
	x	y	z
x	-6.899	-2.956	0.000
y	-2.956	9.217	0.000
z	0.000	0.000	-2.317

Polar
3z²-r²	-4.635
x²-y²	-10.744
xy	-2.956
xz	0.000
yz	0.000

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

	x	y	z
x	11.752	1.964	0.000
y	1.964	11.623	0.000
z	0.000	0.000	5.941

<r²> (average value of r²) Å²

<r²>	189.579
(<r²>)^1/2	13.769

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/daug-cc-pVTZ

	hartrees
Energy at 0K	-343.345321
Energy at 298.15K	-343.350203
HF Energy	-343.345321
Nuclear repulsion energy	272.088909

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 M06-2X/daug-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'	3305	3305	0.22	156.89	0.10	0.19
2	A'	3291	3291	2.62	29.47	0.30	0.47
3	A'	3280	3280	0.37	76.60	0.75	0.86
4	A'	2988	2988	65.65	132.63	0.28	0.44
5	A'	1827	1827	319.38	134.84	0.33	0.50
6	A'	1651	1651	66.68	37.58	0.36	0.52
7	A'	1525	1525	107.40	240.87	0.22	0.37
8	A'	1462	1462	8.45	14.23	0.66	0.79
9	A'	1407	1407	11.47	31.60	0.35	0.51
10	A'	1272	1272	21.08	5.51	0.11	0.21
11	A'	1269	1269	7.83	7.74	0.74	0.85
12	A'	1198	1198	17.61	10.51	0.14	0.25
13	A'	1133	1133	24.21	17.81	0.30	0.46
14	A'	1032	1032	39.21	6.49	0.38	0.55
15	A'	983	983	10.25	6.36	0.11	0.20
16	A'	905	905	7.94	5.35	0.75	0.86
17	A'	762	762	82.14	2.94	0.62	0.77
18	A'	503	503	0.97	5.07	0.23	0.37
19	A'	206	206	7.12	0.36	0.23	0.38
20	A"	1035	1035	0.11	2.29	0.75	0.86
21	A"	941	941	0.97	1.18	0.75	0.86
22	A"	884	884	4.50	0.38	0.75	0.86
23	A"	803	803	65.10	1.31	0.75	0.86
24	A"	658	658	0.78	0.47	0.75	0.86
25	A"	620	620	10.45	0.26	0.75	0.86
26	A"	249	249	14.52	1.49	0.75	0.86
27	A"	155	155	4.18	0.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17670.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17670.7 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 M06-2X/daug-cc-pVTZ

A	B	C
0.27754	0.06877	0.05511

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

Geometric Data calculated at M06-2X/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.237	-0.284
C2	1.058	-1.615
C3	-0.264	-1.925
C4	0.000	0.282
C5	-0.956	-0.684
C6	-0.060	1.739
O7	-1.092	2.360
H8	1.952	-2.214
H9	-0.685	-2.915
H10	-2.018	-0.508
H11	0.923	2.241

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3427	2.2242	1.3605	2.2296	2.4033	3.5237	2.0578	3.2583	3.2626	2.5441
C2	1.3427		1.3581	2.1723	2.2192	3.5355	4.5193	1.0755	2.1748	3.2691	3.8579
C3	2.2242	1.3581		2.2235	1.4214	3.6704	4.3649	2.2341	1.0755	2.2551	4.3320
C4	1.3605	2.1723	2.2235		1.3597	1.4582	2.3474	3.1684	3.2699	2.1671	2.1652
C5	2.2296	2.2192	1.4214	1.3597		2.5839	3.0474	3.2856	2.2473	1.0760	3.4768
C6	2.4033	3.5355	3.6704	1.4582	2.5839		1.2045	4.4354	4.6961	2.9805	1.1038
O7	3.5237	4.5193	4.3649	2.3474	3.0474	1.2045		5.4940	5.2909	3.0138	2.0190
H8	2.0578	1.0755	2.2341	3.1684	3.2856	4.4354	5.4940		2.7283	4.3204	4.5716
H9	3.2583	2.1748	1.0755	3.2699	2.2473	4.6961	5.2909	2.7283		2.7514	5.4008
H10	3.2626	3.2691	2.2551	2.1671	1.0760	2.9805	3.0138	4.3204	2.7514		4.0257
H11	2.5441	3.8579	4.3320	2.1652	3.4768	1.1038	2.0190	4.5716	5.4008	4.0257

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.874	O1	C2	H8	116.190
O1	C4	C5	110.098	O1	C4	C6	116.956
C2	O1	C4	106.948	C2	C3	C5	105.934
C2	C3	H9	126.281	C3	C2	H8	132.936
C3	C5	C4	106.145	C3	C5	H10	128.580
C4	C5	H10	125.274	C4	C6	O7	123.387
C4	C6	H11	114.662	C5	C3	H9	127.785
C5	C4	C6	132.945	O7	C6	H11	121.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.727
2	C	-0.460
3	C	-0.949
4	C	0.912
5	C	-0.220
6	C	0.058
7	O	-1.412
8	H	0.809
9	H	0.327
10	H	0.609
11	H	1.052

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

	x	y	z	Total
	1.544	-3.135	0.000	3.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.947	4.314	0.000
y	4.314	-40.332	0.000
z	0.000	0.000	-41.436

Traceless
	x	y	z
x	1.936	4.314	0.000
y	4.314	-0.140	0.000
z	0.000	0.000	-1.796

Polar
3z²-r²	-3.592
x²-y²	1.384
xy	4.314
xz	0.000
yz	0.000

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

	x	y	z
x	9.820	-1.138	0.000
y	-1.138	13.437	0.000
z	0.000	0.000	5.894

<r²> (average value of r²) Å²

<r²>	191.975
(<r²>)^1/2	13.856

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/daug-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: M06-2X/daug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)