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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-342.961024
Energy at 298.15K	-342.965716
HF Energy	-342.961024
Nuclear repulsion energy	269.757400

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 PBEPBE/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'	3226	3182	0.17	169.35	0.12	0.21
2	A'	3208	3164	0.11	50.80	0.43	0.60
3	A'	3197	3153	1.06	90.09	0.71	0.83
4	A'	2811	2773	123.77	135.06	0.33	0.49
5	A'	1729	1705	268.74	99.55	0.33	0.50
6	A'	1567	1545	6.61	2.11	0.56	0.72
7	A'	1478	1458	43.84	74.89	0.35	0.52
8	A'	1405	1385	27.56	26.30	0.45	0.62
9	A'	1358	1340	0.09	12.82	0.12	0.21
10	A'	1274	1256	42.51	6.06	0.36	0.53
11	A'	1215	1198	0.53	7.42	0.40	0.57
12	A'	1173	1157	4.37	2.40	0.21	0.35
13	A'	1087	1072	10.07	10.76	0.24	0.39
14	A'	1023	1009	37.66	2.88	0.50	0.67
15	A'	921	908	16.62	8.60	0.14	0.24
16	A'	868	856	9.17	6.56	0.75	0.86
17	A'	746	736	54.23	2.37	0.50	0.67
18	A'	488	481	0.83	9.57	0.33	0.50
19	A'	192	189	4.53	0.94	0.68	0.81
20	A"	965	952	0.00	5.99	0.75	0.86
21	A"	853	842	0.78	1.10	0.75	0.86
22	A"	796	785	7.34	0.64	0.75	0.86
23	A"	746	736	49.84	0.97	0.75	0.86
24	A"	635	627	0.95	3.25	0.75	0.86
25	A"	589	581	5.73	0.15	0.75	0.86
26	A"	288	284	8.93	0.66	0.75	0.86
27	A"	134	133	0.91	1.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16985.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16752.9 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 PBEPBE/6-31G**

A	B	C
0.26808	0.06919	0.05499

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.515	-0.903
C2	-0.547	-1.750
C3	-1.739	-1.058
C4	0.000	0.375
C5	-1.385	0.320
C6	0.915	1.508
O7	2.141	1.434
H8	-0.302	-2.810
H9	-2.737	-1.490
H10	-2.056	1.178
H11	0.375	2.493

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3582	2.2589	1.3782	2.2596	2.4444	2.8474	2.0744	3.3047	3.3074	3.3990
C2	1.3582		1.3779	2.1945	2.2335	3.5714	4.1671	1.0877	2.2057	3.2939	4.3420
C3	2.2589	1.3779		2.2535	1.4235	3.6921	4.6116	2.2652	1.0880	2.2588	4.1328
C4	1.3782	2.1945	2.2535		1.3859	1.4565	2.3888	3.1994	3.3125	2.2068	2.1507
C5	2.2596	2.2335	1.4235	1.3859		2.5888	3.6978	3.3122	2.2600	1.0888	2.7960
C6	2.4444	3.5714	3.6921	1.4565	2.5888		1.2282	4.4864	4.7257	2.9893	1.1232
O7	2.8474	4.1671	4.6116	2.3888	3.6978	1.2282		4.8970	5.6879	4.2047	2.0592
H8	2.0744	1.0877	2.2652	3.1994	3.3122	4.4864	4.8970		2.7697	4.3564	5.3459
H9	3.3047	2.2057	1.0880	3.3125	2.2600	4.7257	5.6879	2.7697		2.7540	5.0550
H10	3.3074	3.2939	2.2588	2.2068	1.0888	2.9893	4.2047	4.3564	2.7540		2.7636
H11	3.3990	4.3420	4.1328	2.1507	2.7960	1.1232	2.0592	5.3459	5.0550	2.7636

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.294	O1	C2	H8	115.567
O1	C4	C5	109.668	O1	C4	C6	119.127
C2	O1	C4	106.638	C2	C3	C5	105.735
C2	C3	H9	126.482	C3	C2	H8	133.138
C3	C5	C4	106.664	C3	C5	H10	127.577
C4	C5	H10	125.759	C4	C6	O7	125.474
C4	C6	H11	112.316	C5	C3	H9	127.782
C5	C4	C6	131.205	O7	C6	H11	122.210

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.377
2	C	0.133
3	C	-0.149
4	C	0.254
5	C	-0.131
6	C	0.199
7	O	-0.387
8	H	0.137
9	H	0.122
10	H	0.125
11	H	0.073

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

	x	y	z	Total
	-3.849	-1.335	0.000	4.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.827	-2.719	0.000
y	-2.719	-33.673	0.000
z	0.000	0.000	-40.371

Traceless
	x	y	z
x	-5.805	-2.719	0.000
y	-2.719	7.927	0.000
z	0.000	0.000	-2.121

Polar
3z²-r²	-4.243
x²-y²	-9.154
xy	-2.719
xz	0.000
yz	0.000

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

	x	y	z
x	10.906	2.157	0.000
y	2.157	10.996	0.000
z	0.000	0.000	3.406

<r²> (average value of r²) Å²

<r²>	192.453
(<r²>)^1/2	13.873

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-342.962466
Energy at 298.15K	-342.967146
HF Energy	-342.962466
Nuclear repulsion energy	268.973760

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 PBEPBE/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'	3226	3182	0.42	182.80	0.11	0.21
2	A'	3217	3173	0.25	22.96	0.66	0.80
3	A'	3201	3157	0.81	96.36	0.73	0.84
4	A'	2834	2795	117.59	147.20	0.33	0.50
5	A'	1723	1699	220.18	79.41	0.35	0.52
6	A'	1574	1552	51.15	10.34	0.36	0.52
7	A'	1470	1450	98.77	121.30	0.32	0.49
8	A'	1414	1394	0.17	6.26	0.73	0.84
9	A'	1370	1351	11.67	19.10	0.39	0.56
10	A'	1241	1224	23.41	4.37	0.36	0.53
11	A'	1197	1181	0.79	2.46	0.56	0.71
12	A'	1162	1146	8.74	2.14	0.15	0.26
13	A'	1092	1077	20.59	14.46	0.21	0.35
14	A'	1014	1000	37.09	0.93	0.42	0.59
15	A'	935	923	5.52	8.95	0.17	0.29
16	A'	868	856	5.96	5.90	0.73	0.85
17	A'	735	725	60.06	3.58	0.51	0.68
18	A'	484	477	0.81	8.29	0.38	0.55
19	A'	194	192	6.06	0.24	0.41	0.58
20	A"	975	961	0.04	7.21	0.75	0.86
21	A"	863	851	1.15	1.36	0.75	0.86
22	A"	803	792	10.21	1.13	0.75	0.86
23	A"	741	731	44.85	0.88	0.75	0.86
24	A"	625	617	0.85	1.46	0.75	0.86
25	A"	590	582	8.37	0.46	0.75	0.86
26	A"	252	248	10.06	1.78	0.75	0.86
27	A"	158	156	1.58	1.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16979.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16746.4 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 PBEPBE/6-31G**

A	B	C
0.26898	0.06759	0.05401

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.266	-0.263
C2	1.097	-1.611
C3	-0.241	-1.943
C4	0.000	0.294
C5	-0.952	-0.711
C6	-0.090	1.748
O7	-1.156	2.361
H8	2.011	-2.201
H9	-0.655	-2.949
H10	-2.028	-0.552
H11	0.904	2.267

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3588	2.2568	1.3833	2.2625	2.4253	3.5712	2.0764	3.3024	3.3065	2.5563
C2	1.3588		1.3788	2.1990	2.2383	3.5627	4.5671	1.0876	2.2046	3.2999	3.8836
C3	2.2568	1.3788		2.2501	1.4224	3.6937	4.4000	2.2669	1.0881	2.2644	4.3631
C4	1.3833	2.1990	2.2501		1.3841	1.4562	2.3681	3.2050	3.3089	2.1973	2.1703
C5	2.2625	2.2383	1.4224	1.3841		2.6051	3.0784	3.3166	2.2581	1.0878	3.5088
C6	2.4253	3.5627	3.6937	1.4562	2.6051		1.2302	4.4730	4.7308	3.0073	1.1213
O7	3.5712	4.5671	4.4000	2.3681	3.0784	1.2302		5.5538	5.3337	3.0404	2.0622
H8	2.0764	1.0876	2.2669	3.2050	3.3166	4.4730	5.5538		2.7691	4.3627	4.6037
H9	3.3024	2.2046	1.0881	3.3089	2.2581	4.7308	5.3337	2.7691		2.7626	5.4445
H10	3.3065	3.2999	2.2644	2.1973	1.0878	3.0073	3.0404	4.3627	2.7626		4.0673
H11	2.5563	3.8836	4.3631	2.1703	3.5088	1.1213	2.0622	4.6037	5.4445	4.0673

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.043	O1	C2	H8	115.709
O1	C4	C5	109.680	O1	C4	C6	117.298
C2	O1	C4	106.628	C2	C3	C5	106.064
C2	C3	H9	126.270	C3	C2	H8	133.248
C3	C5	C4	106.585	C3	C5	H10	128.370
C4	C5	H10	125.045	C4	C6	O7	123.438
C4	C6	H11	114.070	C5	C3	H9	127.666
C5	C4	C6	133.022	O7	C6	H11	122.492

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.395
2	C	0.128
3	C	-0.148
4	C	0.246
5	C	-0.114
6	C	0.199
7	O	-0.391
8	H	0.136
9	H	0.122
10	H	0.136
11	H	0.081

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

	x	y	z	Total
	1.423	-3.307	0.000	3.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.947	3.462	0.000
y	3.462	-39.340	0.000
z	0.000	0.000	-40.342

Traceless
	x	y	z
x	1.894	3.462	0.000
y	3.462	-0.195	0.000
z	0.000	0.000	-1.699

Polar
3z²-r²	-3.397
x²-y²	1.393
xy	3.462
xz	0.000
yz	0.000

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

	x	y	z
x	8.950	-1.243	0.000
y	-1.243	12.943	0.000
z	0.000	0.000	3.405

<r²> (average value of r²) Å²

<r²>	194.706
(<r²>)^1/2	13.954

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)