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 TPSSh/6-31G

	hartrees
Energy at 0K	-343.258558
Energy at 298.15K	-343.263398
HF Energy	-343.258558
Nuclear repulsion energy	268.236511

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 TPSSh/6-31G

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'	3344	3218	0.04	135.73	0.16	0.28
2	A'	3306	3180	1.24	85.64	0.25	0.41
3	A'	3290	3165	2.07	77.03	0.72	0.84
4	A'	2974	2861	110.95	145.04	0.31	0.48
5	A'	1683	1620	246.43	135.73	0.33	0.50
6	A'	1596	1536	4.95	0.41	0.10	0.19
7	A'	1502	1445	48.99	96.32	0.38	0.55
8	A'	1434	1380	33.50	35.77	0.33	0.49
9	A'	1403	1350	2.86	14.36	0.18	0.30
10	A'	1290	1241	32.39	6.17	0.67	0.80
11	A'	1262	1214	1.44	4.66	0.47	0.64
12	A'	1178	1133	3.98	8.58	0.18	0.30
13	A'	1084	1043	11.73	7.07	0.52	0.68
14	A'	1069	1029	28.08	3.53	0.23	0.38
15	A'	915	880	17.18	9.78	0.15	0.26
16	A'	897	863	13.11	7.93	0.66	0.79
17	A'	753	724	58.37	2.70	0.47	0.64
18	A'	502	483	1.49	10.49	0.35	0.52
19	A'	199	192	4.58	1.51	0.66	0.80
20	A"	1017	979	1.02	6.61	0.75	0.86
21	A"	929	894	0.10	1.23	0.75	0.86
22	A"	863	830	10.82	0.08	0.75	0.86
23	A"	790	760	72.48	0.38	0.75	0.86
24	A"	644	619	0.36	2.70	0.75	0.86
25	A"	606	583	8.02	0.51	0.75	0.86
26	A"	293	282	14.29	0.79	0.75	0.86
27	A"	142	137	1.11	1.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17481.9 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 16819.3 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 TPSSh/6-31G

A	B	C
0.26577	0.06834	0.05436

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.523	-0.913
C2	-0.560	-1.777
C3	-1.737	-1.067
C4	0.000	0.390
C5	-1.381	0.318
C6	0.902	1.519
O7	2.149	1.457
H8	-0.317	-2.825
H9	-2.732	-1.480
H10	-2.056	1.159
H11	0.384	2.494

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3857	2.2650	1.4044	2.2673	2.4621	2.8742	2.0880	3.3043	3.3089	3.4101
C2	1.3857		1.3743	2.2385	2.2501	3.6066	4.2190	1.0752	2.1922	3.2956	4.3745
C3	2.2650	1.3743		2.2666	1.4296	3.6948	4.6330	2.2595	1.0779	2.2487	4.1445
C4	1.4044	2.2385	2.2666		1.3826	1.4456	2.3990	3.2303	3.3107	2.1955	2.1388
C5	2.2673	2.2501	1.4296	1.3826		2.5799	3.7086	3.3177	2.2491	1.0790	2.8019
C6	2.4621	3.6066	3.6948	1.4456	2.5799		1.2479	4.5121	4.7122	2.9804	1.1036
O7	2.8742	4.2190	4.6330	2.3990	3.7086	1.2479		4.9412	5.6963	4.2154	2.0464
H8	2.0880	1.0752	2.2595	3.2303	3.3177	4.5121	4.9412		2.7641	4.3469	5.3648
H9	3.3043	2.1922	1.0779	3.3107	2.2491	4.7122	5.6963	2.7641		2.7242	5.0501
H10	3.3089	3.2956	2.2487	2.1955	1.0790	2.9804	4.2154	4.3469	2.7242		2.7818
H11	3.4101	4.3745	4.1445	2.1388	2.8019	1.1036	2.0464	5.3648	5.0501	2.7818

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.294	O1	C2	H8	115.511
O1	C4	C5	108.883	O1	C4	C6	119.510
C2	O1	C4	106.698	C2	C3	C5	106.720
C2	C3	H9	126.325	C3	C2	H8	134.195
C3	C5	C4	107.404	C3	C5	H10	126.818
C4	C5	H10	125.778	C4	C6	O7	125.758
C4	C6	H11	113.391	C5	C3	H9	126.955
C5	C4	C6	131.607	O7	C6	H11	120.851

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.477
2	C	0.116
3	C	-0.219
4	C	0.200
5	C	-0.132
6	C	0.176
7	O	-0.400
8	H	0.212
9	H	0.190
10	H	0.196
11	H	0.138

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

	x	y	z	Total
	-4.684	-1.179	0.000	4.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.797	2.092	0.000
y	2.092	10.431	0.000
z	0.000	0.000	2.986

<r²> (average value of r²) Å²

<r²>	194.622
(<r²>)^1/2	13.951

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-343.261583
Energy at 298.15K	-343.266410
HF Energy	-343.261583
Nuclear repulsion energy	267.495569

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 TPSSh/6-31G

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'	3344	3217	0.07	142.24	0.16	0.28
2	A'	3313	3188	0.74	56.28	0.20	0.34
3	A'	3296	3171	1.93	89.55	0.68	0.81
4	A'	3015	2901	92.10	144.54	0.32	0.48
5	A'	1664	1601	193.57	92.02	0.36	0.53
6	A'	1618	1557	55.53	26.14	0.35	0.52
7	A'	1500	1443	98.06	162.57	0.34	0.50
8	A'	1437	1383	7.30	5.08	0.21	0.35
9	A'	1403	1350	19.03	22.36	0.44	0.61
10	A'	1289	1240	24.24	3.87	0.75	0.85
11	A'	1209	1163	5.79	0.90	0.69	0.82
12	A'	1176	1131	4.02	12.32	0.15	0.27
13	A'	1084	1043	17.24	8.34	0.48	0.65
14	A'	1058	1018	28.01	1.42	0.23	0.37
15	A'	938	902	7.67	10.33	0.15	0.25
16	A'	899	864	5.06	7.11	0.75	0.86
17	A'	755	726	68.22	2.68	0.61	0.76
18	A'	488	470	1.86	9.70	0.38	0.55
19	A'	198	190	7.60	0.46	0.53	0.69
20	A"	1017	979	0.71	7.10	0.75	0.86
21	A"	937	901	0.31	1.53	0.75	0.86
22	A"	872	839	12.36	0.33	0.75	0.86
23	A"	787	757	68.05	0.45	0.75	0.86
24	A"	634	610	0.00	0.73	0.75	0.86
25	A"	606	583	12.46	1.08	0.75	0.86
26	A"	268	258	17.59	2.08	0.75	0.86
27	A"	161	155	2.99	1.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17482.7 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 16820.1 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 TPSSh/6-31G

A	B	C
0.26842	0.06662	0.05338

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.265	-0.317
C2	1.035	-1.684
C3	-0.317	-1.936
C4	0.000	0.305
C5	-0.978	-0.669
C6	-0.015	1.750
O7	-1.067	2.426
H8	1.913	-2.304
H9	-0.782	-2.908
H10	-2.040	-0.483
H11	0.977	2.228

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3863	2.2631	1.4098	2.2706	2.4314	3.6010	2.0902	3.3021	3.3092	2.5612
C2	1.3863		1.3749	2.2425	2.2549	3.5912	4.6171	1.0753	2.1909	3.3014	3.9123
C3	2.2631	1.3749		2.2632	1.4294	3.6982	4.4263	2.2604	1.0780	2.2541	4.3597
C4	1.4098	2.2425	2.2632		1.3803	1.4450	2.3747	3.2358	3.3070	2.1869	2.1564
C5	2.2706	2.2549	1.4294	1.3803		2.6036	3.0964	3.3223	2.2479	1.0779	3.4943
C6	2.4314	3.5912	3.6982	1.4450	2.6036		1.2511	4.4896	4.7209	3.0145	1.1005
O7	3.6010	4.6171	4.4263	2.3747	3.0964	1.2511		5.5915	5.3420	3.0676	2.0536
H8	2.0902	1.0753	2.2604	3.2358	3.3223	4.4896	5.5915		2.7625	4.3529	4.6278
H9	3.3021	2.1909	1.0780	3.3070	2.2479	4.7209	5.3420	2.7625		2.7319	5.4285
H10	3.3092	3.3014	2.2541	2.1869	1.0779	3.0145	3.0676	4.3529	2.7319		4.0555
H11	2.5612	3.9123	4.3597	2.1564	3.4943	1.1005	2.0536	4.6278	5.4285	4.0555

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.091	O1	C2	H8	115.666
O1	C4	C5	108.935	O1	C4	C6	116.783
C2	O1	C4	106.645	C2	C3	C5	107.030
C2	C3	H9	126.130	C3	C2	H8	134.243
C3	C5	C4	107.300	C3	C5	H10	127.497
C4	C5	H10	125.203	C4	C6	O7	123.312
C4	C6	H11	115.132	C5	C3	H9	126.840
C5	C4	C6	134.282	O7	C6	H11	121.555

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.503
2	C	0.115
3	C	-0.220
4	C	0.185
5	C	-0.107
6	C	0.178
7	O	-0.412
8	H	0.210
9	H	0.190
10	H	0.209
11	H	0.155

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

	x	y	z	Total
	1.177	-3.806	0.000	3.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.611	-1.211	0.000
y	-1.211	12.537	0.000
z	0.000	0.000	2.974

<r²> (average value of r²) Å²

<r²>	197.026
(<r²>)^1/2	14.037

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)