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 B1B95/6-31G

	hartrees
Energy at 0K	-343.106807
Energy at 298.15K	-343.111727
HF Energy	-343.106807
Nuclear repulsion energy	270.144455

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 B1B95/6-31G

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'	3370	3214	0.12	124.89	0.15	0.26
2	A'	3335	3181	0.67	72.66	0.28	0.44
3	A'	3319	3166	1.25	68.78	0.70	0.82
4	A'	3016	2877	95.00	127.81	0.31	0.47
5	A'	1744	1663	268.54	153.81	0.33	0.49
6	A'	1637	1561	3.07	1.87	0.53	0.69
7	A'	1532	1462	57.33	119.31	0.36	0.53
8	A'	1454	1386	28.12	30.41	0.36	0.53
9	A'	1419	1353	1.85	13.50	0.16	0.28
10	A'	1325	1264	35.54	4.51	0.61	0.76
11	A'	1276	1217	1.88	7.22	0.58	0.73
12	A'	1197	1142	6.73	6.40	0.16	0.27
13	A'	1115	1063	4.83	10.04	0.47	0.64
14	A'	1078	1028	36.30	3.06	0.40	0.57
15	A'	944	901	20.76	8.41	0.14	0.24
16	A'	910	868	11.37	7.83	0.70	0.83
17	A'	768	733	62.27	2.00	0.59	0.74
18	A'	511	487	1.73	9.25	0.35	0.52
19	A'	203	193	4.99	1.49	0.66	0.79
20	A"	1038	990	0.91	7.27	0.75	0.86
21	A"	949	905	0.15	1.25	0.75	0.86
22	A"	881	841	8.16	0.06	0.75	0.86
23	A"	803	766	74.91	0.48	0.75	0.86
24	A"	660	630	0.74	2.81	0.75	0.86
25	A"	617	588	8.96	0.42	0.75	0.86
26	A"	296	282	15.34	0.86	0.75	0.86
27	A"	143	137	1.43	1.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17769.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 16946.9 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 B1B95/6-31G

A	B	C
0.26983	0.06926	0.05512

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.904
C2	-0.551	-1.765
C3	-1.723	-1.064
C4	0.000	0.383
C5	-1.371	0.316
C6	0.897	1.512
O7	2.131	1.450
H8	-0.310	-2.812
H9	-2.716	-1.479
H10	-2.045	1.156
H11	0.380	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3715	2.2454	1.3869	2.2472	2.4456	2.8545	2.0791	3.2829	3.2867	3.3906
C2	1.3715		1.3661	2.2180	2.2367	3.5827	4.1871	1.0735	2.1836	3.2808	4.3499
C3	2.2454	1.3661		2.2503	1.4239	3.6742	4.6018	2.2472	1.0757	2.2428	4.1244
C4	1.3869	2.2180	2.2503		1.3726	1.4416	2.3832	3.2098	3.2928	2.1859	2.1348
C5	2.2472	2.2367	1.4239	1.3726		2.5639	3.6812	3.3022	2.2426	1.0769	2.7869
C6	2.4456	3.5827	3.6742	1.4416	2.5639		1.2359	4.4888	4.6899	2.9631	1.1009
O7	2.8545	4.1871	4.6018	2.3832	3.6812	1.2359		4.9115	5.6631	4.1864	2.0337
H8	2.0791	1.0735	2.2472	3.2098	3.3022	4.4888	4.9115		2.7496	4.3298	5.3403
H9	3.2829	2.1836	1.0757	3.2928	2.2426	4.6899	5.6631	2.7496		2.7188	5.0286
H10	3.2867	3.2808	2.2428	2.1859	1.0769	2.9631	4.1864	4.3298	2.7188		2.7647
H11	3.3906	4.3499	4.1244	2.1348	2.7869	1.1009	2.0337	5.3403	5.0286	2.7647

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.211	O1	C2	H8	115.961
O1	C4	C5	109.043	O1	C4	C6	119.668
C2	O1	C4	107.039	C2	C3	C5	106.563
C2	C3	H9	126.416	C3	C2	H8	133.828
C3	C5	C4	107.145	C3	C5	H10	126.937
C4	C5	H10	125.919	C4	C6	O7	125.599
C4	C6	H11	113.528	C5	C3	H9	127.021
C5	C4	C6	131.289	O7	C6	H11	120.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.490
2	C	0.123
3	C	-0.225
4	C	0.183
5	C	-0.127
6	C	0.187
7	O	-0.393
8	H	0.213
9	H	0.192
10	H	0.198
11	H	0.140

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

	x	y	z	Total
	-4.661	-1.080	0.000	4.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.590	-2.748	0.000
y	-2.748	-33.105	0.000
z	0.000	0.000	-40.806

Traceless
	x	y	z
x	-7.635	-2.748	0.000
y	-2.748	9.593	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.917
x²-y²	-11.485
xy	-2.748
xz	0.000
yz	0.000

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

	x	y	z
x	10.485	1.919	0.000
y	1.919	10.010	0.000
z	0.000	0.000	2.958

<r²> (average value of r²) Å²

<r²>	192.316
(<r²>)^1/2	13.868

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-343.109896
Energy at 298.15K	-343.114802
HF Energy	-343.109896
Nuclear repulsion energy	269.402471

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 B1B95/6-31G

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'	3370	3214	0.05	130.25	0.15	0.26
2	A'	3342	3187	1.53	47.97	0.21	0.35
3	A'	3326	3172	1.00	78.81	0.70	0.82
4	A'	3052	2911	79.03	129.70	0.31	0.48
5	A'	1728	1648	223.49	109.24	0.35	0.52
6	A'	1655	1579	49.81	33.53	0.35	0.52
7	A'	1531	1460	101.70	181.64	0.33	0.49
8	A'	1457	1389	4.21	4.39	0.38	0.55
9	A'	1418	1352	18.10	20.01	0.45	0.62
10	A'	1299	1239	27.46	3.58	0.72	0.84
11	A'	1251	1194	4.34	1.24	0.65	0.79
12	A'	1192	1137	6.82	9.85	0.14	0.24
13	A'	1115	1063	18.21	11.34	0.53	0.69
14	A'	1068	1018	31.11	1.16	0.22	0.37
15	A'	967	922	8.10	8.24	0.15	0.26
16	A'	911	869	5.77	7.12	0.75	0.86
17	A'	766	730	71.73	2.57	0.67	0.80
18	A'	500	477	1.97	8.41	0.38	0.55
19	A'	201	192	7.94	0.49	0.52	0.68
20	A"	1037	989	0.59	7.85	0.75	0.86
21	A"	956	912	0.38	1.62	0.75	0.86
22	A"	891	850	9.45	0.32	0.75	0.86
23	A"	802	764	70.39	0.58	0.75	0.86
24	A"	650	620	0.25	0.87	0.75	0.86
25	A"	617	589	13.77	0.93	0.75	0.86
26	A"	271	258	18.41	2.15	0.75	0.86
27	A"	163	155	3.75	0.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17766.2 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 16943.6 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 B1B95/6-31G

A	B	C
0.27269	0.06752	0.05412

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.303
C2	1.047	-1.659
C3	-0.292	-1.928
C4	0.000	0.300
C5	-0.965	-0.673
C6	-0.035	1.740
O7	-1.084	2.398
H8	1.929	-2.271
H9	-0.745	-2.904
H10	-2.027	-0.496
H11	0.950	2.228

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3723	2.2439	1.3917	2.2506	2.4156	3.5726	2.0813	3.2811	3.2870	2.5487
C2	1.3723		1.3664	2.2213	2.2412	3.5675	4.5830	1.0735	2.1823	3.2866	3.8882
C3	2.2439	1.3664		2.2470	1.4240	3.6775	4.3979	2.2478	1.0758	2.2489	4.3376
C4	1.3917	2.2213	2.2470		1.3706	1.4409	2.3618	3.2145	3.2893	2.1775	2.1492
C5	2.2506	2.2412	1.4240	1.3706		2.5868	3.0734	3.3064	2.2417	1.0760	3.4761
C6	2.4156	3.5675	3.6775	1.4409	2.5868		1.2388	4.4666	4.6984	2.9954	1.0983
O7	3.5726	4.5830	4.3979	2.3618	3.0734	1.2388		5.5574	5.3128	3.0440	2.0411
H8	2.0813	1.0735	2.2478	3.2145	3.3064	4.4666	5.5574		2.7479	4.3358	4.6048
H9	3.2811	2.1823	1.0758	3.2893	2.2417	4.6984	5.3128	2.7479		2.7274	5.4044
H10	3.2870	3.2866	2.2489	2.1775	1.0760	2.9954	3.0440	4.3358	2.7274		4.0350
H11	2.5487	3.8882	4.3376	2.1492	3.4761	1.0983	2.0411	4.6048	5.4044	4.0350

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.036	O1	C2	H8	116.099
O1	C4	C5	109.125	O1	C4	C6	117.022
C2	O1	C4	106.965	C2	C3	C5	106.851
C2	C3	H9	126.236	C3	C2	H8	133.865
C3	C5	C4	107.023	C3	C5	H10	127.653
C4	C5	H10	125.324	C4	C6	O7	123.438
C4	C6	H11	114.979	C5	C3	H9	126.913
C5	C4	C6	133.853	O7	C6	H11	121.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.516
2	C	0.123
3	C	-0.227
4	C	0.166
5	C	-0.102
6	C	0.190
7	O	-0.406
8	H	0.211
9	H	0.192
10	H	0.212
11	H	0.156

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

	x	y	z	Total
	1.240	-3.699	0.000	3.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.033	4.296	0.000
y	4.296	-39.893	0.000
z	0.000	0.000	-40.766

Traceless
	x	y	z
x	1.297	4.296	0.000
y	4.296	0.006	0.000
z	0.000	0.000	-1.303

Polar
3z²-r²	-2.607
x²-y²	0.861
xy	4.296
xz	0.000
yz	0.000

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

	x	y	z
x	8.444	-1.174	0.000
y	-1.174	11.961	0.000
z	0.000	0.000	2.946

<r²> (average value of r²) Å²

<r²>	194.684
(<r²>)^1/2	13.953

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)