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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-343.246776
Energy at 298.15K	-343.251662
HF Energy	-343.246776
Nuclear repulsion energy	272.487301

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 B1B95/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'	3314	3185	0.03	162.77	0.12	0.22
2	A'	3294	3166	0.15	46.04	0.42	0.59
3	A'	3282	3155	1.12	88.55	0.69	0.82
4	A'	2931	2818	113.72	146.12	0.31	0.47
5	A'	1830	1759	328.29	121.21	0.34	0.50
6	A'	1644	1580	8.55	10.00	0.42	0.60
7	A'	1542	1482	48.67	103.44	0.31	0.47
8	A'	1455	1399	38.21	34.24	0.44	0.61
9	A'	1395	1341	2.18	11.25	0.10	0.19
10	A'	1333	1282	40.94	9.68	0.31	0.47
11	A'	1254	1206	2.30	8.59	0.52	0.69
12	A'	1213	1166	6.70	3.37	0.13	0.24
13	A'	1118	1075	13.07	10.76	0.34	0.50
14	A'	1034	993	44.15	4.08	0.35	0.52
15	A'	961	924	17.07	5.03	0.11	0.20
16	A'	894	860	9.65	6.95	0.74	0.85
17	A'	771	741	62.32	1.25	0.71	0.83
18	A'	503	483	1.12	7.50	0.32	0.49
19	A'	193	186	5.27	0.92	0.67	0.80
20	A"	1018	979	0.08	4.96	0.75	0.86
21	A"	909	874	1.03	1.06	0.75	0.86
22	A"	853	820	3.12	0.20	0.75	0.86
23	A"	785	754	54.17	0.51	0.75	0.86
24	A"	664	638	0.67	2.95	0.75	0.86
25	A"	612	588	7.29	0.20	0.75	0.86
26	A"	297	286	11.22	0.58	0.75	0.86
27	A"	138	133	1.13	1.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17618.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16934.4 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 B1B95/cc-pVDZ

A	B	C
0.27379	0.07052	0.05608

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.892
C2	-0.541	-1.731
C3	-1.724	-1.050
C4	0.000	0.366
C5	-1.369	0.323
C6	0.914	1.496
O7	2.119	1.416
H8	-0.299	-2.788
H9	-2.718	-1.483
H10	-2.034	1.180
H11	0.383	2.478

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3404	2.2334	1.3560	2.2332	2.4235	2.8176	2.0584	3.2754	3.2772	3.3727
C2	1.3404		1.3645	2.1663	2.2149	3.5403	4.1214	1.0838	2.1905	3.2720	4.3097
C3	2.2334	1.3645		2.2309	1.4181	3.6659	4.5663	2.2469	1.0839	2.2518	4.1093
C4	1.3560	2.1663	2.2309		1.3700	1.4531	2.3652	3.1681	3.2867	2.1911	2.1463
C5	2.2332	2.2149	1.4181	1.3700		2.5668	3.6560	3.2896	2.2533	1.0849	2.7777
C6	2.4235	3.5403	3.6659	1.4531	2.5668		1.2083	4.4522	4.6966	2.9649	1.1162
O7	2.8176	4.1214	4.5663	2.3652	3.6560	1.2083		4.8499	5.6390	4.1604	2.0353
H8	2.0584	1.0838	2.2469	3.1681	3.2896	4.4522	4.8499		2.7483	4.3307	5.3098
H9	3.2754	2.1905	1.0839	3.2867	2.2533	4.6966	5.6390	2.7483		2.7488	5.0299
H10	3.2772	3.2720	2.2518	2.1911	1.0849	2.9649	4.1604	4.3307	2.7488		2.7437
H11	3.3727	4.3097	4.1093	2.1463	2.7777	1.1162	2.0353	5.3098	5.0299	2.7437

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.311	O1	C2	H8	115.825
O1	C4	C5	110.021	O1	C4	C6	119.207
C2	O1	C4	106.908	C2	C3	C5	105.480
C2	C3	H9	126.551	C3	C2	H8	132.864
C3	C5	C4	106.279	C3	C5	H10	127.729
C4	C5	H10	125.992	C4	C6	O7	125.166
C4	C6	H11	112.652	C5	C3	H9	127.969
C5	C4	C6	130.771	O7	C6	H11	122.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.155
2	C	0.131
3	C	-0.022
4	C	0.070
5	C	-0.023
6	C	0.180
7	O	-0.207
8	H	0.023
9	H	0.008
10	H	0.005
11	H	-0.011

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

	x	y	z	Total
	-3.679	-1.111	0.000	3.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.985	-2.690	0.000
y	-2.690	-33.550	0.000
z	0.000	0.000	-40.610

Traceless
	x	y	z
x	-5.905	-2.690	0.000
y	-2.690	8.248	0.000
z	0.000	0.000	-2.343

Polar
3z²-r²	-4.686
x²-y²	-9.435
xy	-2.690
xz	0.000
yz	0.000

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

	x	y	z
x	10.554	1.858	0.000
y	1.858	10.570	0.000
z	0.000	0.000	3.623

<r²> (average value of r²) Å²

<r²>	189.341
(<r²>)^1/2	13.760

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-343.248517
Energy at 298.15K	-343.253399
HF Energy	-343.248517
Nuclear repulsion energy	271.669107

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 B1B95/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'	3315	3186	0.16	173.51	0.12	0.22
2	A'	3303	3175	0.98	23.35	0.49	0.66
3	A'	3286	3159	0.68	91.84	0.73	0.85
4	A'	2948	2834	108.72	161.49	0.32	0.48
5	A'	1824	1753	275.45	92.09	0.36	0.53
6	A'	1651	1587	58.53	27.76	0.36	0.53
7	A'	1533	1474	104.52	165.86	0.30	0.46
8	A'	1462	1405	3.09	11.07	0.72	0.84
9	A'	1405	1351	13.66	17.10	0.38	0.55
10	A'	1281	1232	20.50	5.03	0.18	0.30
11	A'	1262	1213	5.59	4.27	0.74	0.85
12	A'	1198	1152	10.79	2.47	0.12	0.22
13	A'	1126	1082	26.42	14.54	0.30	0.47
14	A'	1025	985	44.63	2.16	0.25	0.40
15	A'	974	936	5.77	5.06	0.17	0.29
16	A'	894	859	5.59	6.19	0.75	0.86
17	A'	759	730	68.79	2.67	0.64	0.78
18	A'	502	482	0.97	6.23	0.38	0.55
19	A'	198	190	6.72	0.27	0.37	0.54
20	A"	1029	989	0.18	6.36	0.75	0.86
21	A"	918	882	1.36	1.39	0.75	0.86
22	A"	860	827	4.51	0.34	0.75	0.86
23	A"	784	754	50.29	0.55	0.75	0.86
24	A"	655	630	0.36	1.16	0.75	0.86
25	A"	615	591	10.31	0.50	0.75	0.86
26	A"	260	250	11.77	1.82	0.75	0.86
27	A"	163	157	2.07	1.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17614.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16930.8 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 B1B95/cc-pVDZ

A	B	C
0.27498	0.06885	0.05506

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.253	-0.244
C2	1.111	-1.578
C3	-0.207	-1.931
C4	0.000	0.287
C5	-0.933	-0.714
C6	-0.118	1.735
O7	-1.178	2.318
H8	2.031	-2.152
H9	-0.602	-2.941
H10	-2.007	-0.568
H11	0.860	2.271

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3416	2.2317	1.3605	2.2361	2.4070	3.5318	2.0604	3.2736	3.2761	2.5455
C2	1.3416		1.3652	2.1705	2.2193	3.5333	4.5190	1.0837	2.1893	3.2777	3.8573
C3	2.2317	1.3652		2.2276	1.4171	3.6673	4.3592	2.2487	1.0842	2.2578	4.3360
C4	1.3605	2.1705	2.2276		1.3683	1.4530	2.3486	3.1731	3.2835	2.1815	2.1629
C5	2.2361	2.2193	1.4171	1.3683		2.5812	3.0425	3.2939	2.2516	1.0839	3.4824
C6	2.4070	3.5333	3.6673	1.4530	2.5812		1.2101	4.4408	4.7011	2.9787	1.1151
O7	3.5318	4.5190	4.3592	2.3486	3.0425	1.2101		5.5024	5.2912	3.0032	2.0383
H8	2.0604	1.0837	2.2487	3.1731	3.2939	4.4408	5.5024		2.7480	4.3371	4.5753
H9	3.2736	2.1893	1.0842	3.2835	2.2516	4.7011	5.2912	2.7480		2.7582	5.4135
H10	3.2761	3.2777	2.2578	2.1815	1.0839	2.9787	3.0032	4.3371	2.7582		4.0349
H11	2.5455	3.8573	4.3360	2.1629	3.4824	1.1151	2.0383	4.5753	5.4135	4.0349

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.068	O1	C2	H8	115.915
O1	C4	C5	110.054	O1	C4	C6	117.591
C2	O1	C4	106.880	C2	C3	C5	105.798
C2	C3	H9	126.332	C3	C2	H8	133.017
C3	C5	C4	106.199	C3	C5	H10	128.553
C4	C5	H10	125.248	C4	C6	O7	123.482
C4	C6	H11	114.103	C5	C3	H9	127.870
C5	C4	C6	132.355	O7	C6	H11	122.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.175
2	C	0.125
3	C	-0.019
4	C	0.038
5	C	0.001
6	C	0.198
7	O	-0.211
8	H	0.021
9	H	0.009
10	H	0.011
11	H	0.001

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

	x	y	z	Total
	1.514	-2.998	0.000	3.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.141	3.555	0.000
y	3.555	-39.168	0.000
z	0.000	0.000	-40.583

Traceless
	x	y	z
x	1.734	3.555	0.000
y	3.555	0.194	0.000
z	0.000	0.000	-1.928

Polar
3z²-r²	-3.856
x²-y²	1.027
xy	3.555
xz	0.000
yz	0.000

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

	x	y	z
x	8.882	-1.102	0.000
y	-1.102	12.238	0.000
z	0.000	0.000	3.613

<r²> (average value of r²) Å²

<r²>	191.597
(<r²>)^1/2	13.842

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)