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/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.415846
Energy at 298.15K	-343.420670
HF Energy	-343.415846
Nuclear repulsion energy	270.476593

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/aug-cc-pVDZ

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'	3283	3175	0.17	170.61	0.12	0.22
2	A'	3261	3154	0.43	67.43	0.29	0.45
3	A'	3248	3142	1.75	89.56	0.73	0.84
4	A'	2910	2814	103.91	158.87	0.31	0.48
5	A'	1732	1675	379.56	170.69	0.32	0.49
6	A'	1595	1543	8.89	3.08	0.64	0.78
7	A'	1504	1455	44.34	110.75	0.24	0.38
8	A'	1427	1380	36.19	40.04	0.46	0.63
9	A'	1380	1335	0.43	24.69	0.11	0.20
10	A'	1293	1251	45.05	7.71	0.50	0.67
11	A'	1237	1196	0.68	11.22	0.21	0.34
12	A'	1182	1144	6.11	3.88	0.10	0.18
13	A'	1104	1067	8.83	15.45	0.16	0.28
14	A'	1040	1006	44.26	3.61	0.45	0.62
15	A'	934	903	17.32	9.73	0.09	0.16
16	A'	886	857	11.13	5.97	0.74	0.85
17	A'	756	732	60.28	1.73	0.53	0.69
18	A'	495	479	0.95	9.54	0.22	0.36
19	A'	196	190	5.78	0.96	0.66	0.80
20	A"	993	961	0.17	1.16	0.75	0.86
21	A"	880	851	1.93	0.52	0.75	0.86
22	A"	832	805	3.37	0.87	0.75	0.86
23	A"	771	746	67.24	1.32	0.75	0.86
24	A"	645	624	0.13	0.74	0.75	0.86
25	A"	600	580	7.63	0.17	0.75	0.86
26	A"	296	286	12.94	0.41	0.75	0.86
27	A"	134	130	1.25	1.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17305.6 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 16739.7 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 TPSSh/aug-cc-pVDZ

A	B	C
0.27030	0.06938	0.05521

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.518	-0.900
C2	-0.534	-1.753
C3	-1.726	-1.071
C4	0.000	0.371
C5	-1.379	0.310
C6	0.901	1.513
O7	2.122	1.456
H8	-0.284	-2.808
H9	-2.718	-1.509
H10	-2.051	1.162
H11	0.363	2.489

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3548	2.2503	1.3726	2.2500	2.4436	2.8501	2.0698	3.2933	3.2948	3.3929
C2	1.3548		1.3726	2.1903	2.2291	3.5679	4.1658	1.0841	2.1976	3.2864	4.3364
C3	2.2503	1.3726		2.2490	1.4239	3.6851	4.6033	2.2569	1.0850	2.2571	4.1281
C4	1.3726	2.1903	2.2490		1.3804	1.4549	2.3831	3.1916	3.3052	2.1988	2.1493
C5	2.2500	2.2291	1.4239	1.3804		2.5782	3.6837	3.3043	2.2588	1.0857	2.7903
C6	2.4436	3.5679	3.6851	1.4549	2.5782		1.2221	4.4809	4.7154	2.9733	1.1144
O7	2.8501	4.1658	4.6033	2.3831	3.6837	1.2221		4.8960	5.6762	4.1836	2.0397
H8	2.0698	1.0841	2.2569	3.1916	3.3043	4.4809	4.8960		2.7590	4.3457	5.3367
H9	3.2933	2.1976	1.0850	3.3052	2.2588	4.7154	5.6762	2.7590		2.7532	5.0481
H10	3.2948	3.2864	2.2571	2.1988	1.0857	2.9733	4.1836	4.3457	2.7532		2.7554
H11	3.3929	4.3364	4.1281	2.1493	2.7903	1.1144	2.0397	5.3367	5.0481	2.7554

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.190	O1	C2	H8	115.684
O1	C4	C5	109.634	O1	C4	C6	119.559
C2	O1	C4	106.848	C2	C3	C5	105.693
C2	C3	H9	126.419	C3	C2	H8	133.126
C3	C5	C4	106.634	C3	C5	H10	127.640
C4	C5	H10	125.726	C4	C6	O7	125.579
C4	C6	H11	112.880	C5	C3	H9	127.888
C5	C4	C6	130.807	O7	C6	H11	121.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.587
2	C	0.165
3	C	0.795
4	C	0.452
5	C	0.637
6	C	0.659
7	O	-0.572
8	H	-0.429
9	H	-0.412
10	H	-0.498
11	H	-0.210

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

	x	y	z	Total
	-4.230	-1.298	0.000	4.425
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	12.399	2.331	0.000
y	2.331	12.447	0.000
z	0.000	0.000	5.993

<r²> (average value of r²) Å²

<r²>	192.440
(<r²>)^1/2	13.872

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.416718
Energy at 298.15K	-343.421509
HF Energy	-343.416718
Nuclear repulsion energy	269.642083

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/aug-cc-pVDZ

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'	3283	3175	0.30	181.32	0.12	0.22
2	A'	3269	3162	0.24	40.70	0.30	0.46
3	A'	3252	3145	1.36	95.64	0.70	0.82
4	A'	2929	2833	94.41	165.91	0.32	0.48
5	A'	1724	1668	302.02	129.60	0.35	0.52
6	A'	1605	1553	72.95	18.58	0.38	0.55
7	A'	1496	1447	114.50	199.91	0.25	0.39
8	A'	1434	1387	0.56	7.63	0.71	0.83
9	A'	1389	1344	13.46	31.25	0.37	0.54
10	A'	1263	1222	23.63	5.29	0.28	0.44
11	A'	1208	1168	1.98	2.61	0.47	0.64
12	A'	1174	1135	11.33	8.03	0.08	0.15
13	A'	1108	1072	24.29	18.00	0.16	0.28
14	A'	1033	999	39.92	2.11	0.40	0.57
15	A'	949	918	7.33	11.22	0.12	0.21
16	A'	886	857	6.59	5.11	0.72	0.84
17	A'	747	723	70.53	3.30	0.49	0.65
18	A'	489	473	0.91	7.37	0.25	0.40
19	A'	199	192	7.01	0.34	0.28	0.44
20	A"	1001	968	0.16	1.82	0.75	0.86
21	A"	888	859	1.55	0.62	0.75	0.86
22	A"	834	806	5.86	0.39	0.75	0.86
23	A"	769	744	62.79	1.77	0.75	0.86
24	A"	631	611	0.29	0.30	0.75	0.86
25	A"	601	582	9.82	0.22	0.75	0.86
26	A"	249	241	13.67	1.68	0.75	0.86
27	A"	157	152	2.44	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17282.5 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 16717.4 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 TPSSh/aug-cc-pVDZ

A	B	C
0.27157	0.06771	0.05419

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.246	-0.304
C2	1.042	-1.643
C3	-0.300	-1.934
C4	0.000	0.291
C5	-0.976	-0.682
C6	-0.030	1.746
O7	-1.063	2.402
H8	1.935	-2.257
H9	-0.741	-2.926
H10	-2.045	-0.496
H11	0.972	2.231

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3546	2.2470	1.3805	2.2538	2.4140	3.5569	2.0714	3.2898	3.2961	2.5500
C2	1.3546		1.3735	2.1968	2.2351	3.5542	4.5597	1.0840	2.1964	3.2928	3.8751
C3	2.2470	1.3735		2.2454	1.4229	3.6900	4.4026	2.2587	1.0852	2.2609	4.3557
C4	1.3805	2.1968	2.2454		1.3781	1.4551	2.3634	3.1996	3.3012	2.1908	2.1703
C5	2.2538	2.2351	1.4229	1.3781		2.6058	3.0850	3.3100	2.2563	1.0847	3.5047
C6	2.4140	3.5542	3.6900	1.4551	2.6058		1.2241	4.4591	4.7256	3.0143	1.1130
O7	3.5569	4.5597	4.4026	2.3634	3.0850	1.2241		5.5403	5.3375	3.0594	2.0421
H8	2.0714	1.0840	2.2587	3.1996	3.3100	4.4591	5.5403		2.7583	4.3521	4.5908
H9	3.2898	2.1964	1.0852	3.3012	2.2563	4.7256	5.3375	2.7583		2.7578	5.4344
H10	3.2961	3.2928	2.2609	2.1908	1.0847	3.0143	3.0594	4.3521	2.7578		4.0667
H11	2.5500	3.8751	4.3557	2.1703	3.5047	1.1130	2.0421	4.5908	5.4344	4.0667

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.900	O1	C2	H8	115.853
O1	C4	C5	109.568	O1	C4	C6	116.684
C2	O1	C4	106.864	C2	C3	C5	106.107
C2	C3	H9	126.195	C3	C2	H8	133.247
C3	C5	C4	106.561	C3	C5	H10	128.232
C4	C5	H10	125.208	C4	C6	O7	123.565
C4	C6	H11	114.707	C5	C3	H9	127.698
C5	C4	C6	133.748	O7	C6	H11	121.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.552
2	C	0.136
3	C	0.863
4	C	0.398
5	C	0.605
6	C	0.727
7	O	-0.573
8	H	-0.429
9	H	-0.406
10	H	-0.473
11	H	-0.296

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

	x	y	z	Total
	1.469	-3.506	0.000	3.801
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	10.166	-1.271	0.000
y	-1.271	14.600	0.000
z	0.000	0.000	5.946

<r²> (average value of r²) Å²

<r²>	194.818
(<r²>)^1/2	13.958

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)