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 HF/CEP-121G*

	hartrees
Energy at 0K	-61.131730
Energy at 298.15K	-61.136867
HF Energy	-61.131730
Nuclear repulsion energy	139.668099

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 HF/CEP-121G*

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'	3457	3123	2.80	116.79	0.17	0.28
2	A'	3429	3098	1.71	62.50	0.29	0.44
3	A'	3416	3086	4.43	73.29	0.68	0.81
4	A'	3176	2869	99.10	110.59	0.33	0.49
5	A'	1955	1766	480.48	179.64	0.30	0.46
6	A'	1747	1579	8.26	36.00	0.42	0.59
7	A'	1633	1475	59.17	141.28	0.26	0.41
8	A'	1543	1394	50.57	76.59	0.35	0.52
9	A'	1514	1368	2.99	18.35	0.11	0.19
10	A'	1386	1252	49.14	5.15	0.60	0.75
11	A'	1333	1204	17.23	23.02	0.39	0.56
12	A'	1281	1157	27.17	8.59	0.24	0.39
13	A'	1194	1079	7.17	16.27	0.48	0.65
14	A'	1091	986	38.53	16.61	0.48	0.64
15	A'	1023	924	27.26	3.91	0.11	0.20
16	A'	962	869	13.62	10.24	0.70	0.82
17	A'	811	733	87.54	2.23	0.72	0.84
18	A'	527	476	1.50	5.23	0.27	0.43
19	A'	218	197	8.16	1.05	0.65	0.79
20	A"	1112	1004	0.01	6.25	0.75	0.86
21	A"	1022	923	2.66	2.18	0.75	0.86
22	A"	970	876	8.29	1.48	0.75	0.86
23	A"	869	785	88.95	0.01	0.75	0.86
24	A"	692	625	1.50	3.12	0.75	0.86
25	A"	647	585	11.64	0.64	0.75	0.86
26	A"	302	273	19.04	0.69	0.75	0.86
27	A"	141	128	3.68	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18724.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 16915.5 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 HF/CEP-121G*

A	B	C
0.27642	0.07004	0.05588

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.488	-0.903
C2	-0.565	-1.732
C3	-1.732	-1.049
C4	0.000	0.359
C5	-1.355	0.341
C6	0.936	1.500
O7	2.128	1.409
H8	-0.340	-2.779
H9	-2.721	-1.463
H10	-2.003	1.196
H11	0.435	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3399	2.2252	1.3527	2.2234	2.4444	2.8341	2.0511	3.2573	3.2574	3.3770
C2	1.3399		1.3528	2.1655	2.2184	3.5634	4.1367	1.0714	2.1726	3.2621	4.3226
C3	2.2252	1.3528		2.2322	1.4402	3.6905	4.5760	2.2211	1.0717	2.2611	4.1357
C4	1.3527	2.1655	2.2322		1.3551	1.4762	2.3726	3.1565	3.2745	2.1711	2.1591
C5	2.2234	2.2184	1.4402	1.3551		2.5678	3.6425	3.2813	2.2630	1.0729	2.7840
C6	2.4444	3.5634	3.6905	1.4762	2.5678		1.1946	4.4657	4.7070	2.9552	1.0954
O7	2.8341	4.1367	4.5760	2.3726	3.6425	1.1946		4.8611	5.6352	4.1361	2.0000
H8	2.0511	1.0714	2.2211	3.1565	3.2813	4.4657	4.8611		2.7201	4.3092	5.3099
H9	3.2573	2.1726	1.0717	3.2745	2.2630	4.7070	5.6352	2.7201		2.7545	5.0454
H10	3.2574	3.2621	2.2611	2.1711	1.0729	2.9552	4.1361	4.3092	2.7545		2.7522
H11	3.3770	4.3226	4.1357	2.1591	2.7840	1.0954	2.0000	5.3099	5.0454	2.7522

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.458	O1	C2	H8	116.118
O1	C4	C5	110.394	O1	C4	C6	119.485
C2	O1	C4	107.074	C2	C3	C5	105.129
C2	C3	H9	126.921	C3	C2	H8	132.424
C3	C5	C4	105.944	C3	C5	H10	127.641
C4	C5	H10	126.414	C4	C6	O7	124.994
C4	C6	H11	113.363	C5	C3	H9	127.951
C5	C4	C6	130.120	O7	C6	H11	121.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.187
2	C	-0.127
3	C	-0.225
4	C	0.249
5	C	-0.275
6	C	-0.037
7	O	-0.344
8	H	0.249
9	H	0.269
10	H	0.292
11	H	0.135

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

	x	y	z	Total
	-4.343	-0.665	0.000	4.394
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.071	-3.120	0.000
y	-3.120	-32.803	0.000
z	0.000	0.000	-41.729

Traceless
	x	y	z
x	-7.805	-3.120	0.000
y	-3.120	10.597	0.000
z	0.000	0.000	-2.792

Polar
3z²-r²	-5.584
x²-y²	-12.268
xy	-3.120
xz	0.000
yz	0.000

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

	x	y	z
x	10.587	1.324	0.000
y	1.324	9.497	0.000
z	0.000	0.000	4.486

<r²> (average value of r²) Å²

<r²>	149.933
(<r²>)^1/2	12.245

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-61.133181
Energy at 298.15K	-61.138280
HF Energy	-61.133181
Nuclear repulsion energy	139.172472

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 HF/CEP-121G*

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'	3457	3123	2.88	121.80	0.17	0.29
2	A'	3440	3108	0.25	41.50	0.23	0.38
3	A'	3422	3092	3.07	79.03	0.67	0.80
4	A'	3193	2884	91.12	123.52	0.32	0.48
5	A'	1947	1759	403.38	114.28	0.32	0.49
6	A'	1757	1587	60.37	63.02	0.39	0.56
7	A'	1621	1464	119.32	255.31	0.25	0.40
8	A'	1559	1408	17.79	22.52	0.55	0.71
9	A'	1503	1358	12.61	34.48	0.39	0.56
10	A'	1355	1224	23.82	6.81	0.64	0.78
11	A'	1324	1196	18.45	7.20	0.18	0.31
12	A'	1260	1138	37.82	12.53	0.14	0.24
13	A'	1194	1079	24.88	19.98	0.57	0.73
14	A'	1087	982	30.47	17.90	0.44	0.61
15	A'	1037	937	16.52	5.10	0.26	0.41
16	A'	961	868	9.46	8.73	0.74	0.85
17	A'	802	724	108.75	3.34	0.73	0.84
18	A'	521	470	1.56	3.82	0.31	0.47
19	A'	220	199	7.76	0.50	0.46	0.63
20	A"	1122	1014	0.32	8.23	0.75	0.86
21	A"	1026	926	3.27	2.55	0.75	0.86
22	A"	978	884	7.20	0.95	0.75	0.86
23	A"	871	786	85.21	0.03	0.75	0.86
24	A"	682	616	1.02	1.98	0.75	0.86
25	A"	647	585	14.90	0.82	0.75	0.86
26	A"	258	234	17.03	1.50	0.75	0.86
27	A"	156	141	7.88	0.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18698.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 16892.3 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 HF/CEP-121G*

A	B	C
0.27907	0.06813	0.05476

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.228	-0.310
C2	1.030	-1.636
C3	-0.290	-1.934
C4	0.000	0.276
C5	-0.971	-0.666
C6	-0.032	1.753
O7	-1.044	2.392
H8	1.910	-2.247
H9	-0.725	-2.914
H10	-2.026	-0.478
H11	0.952	2.231

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3415	2.2232	1.3601	2.2278	2.4171	3.5297	2.0539	3.2551	3.2585	2.5559
C2	1.3415		1.3528	2.1718	2.2242	3.5521	4.5307	1.0713	2.1705	3.2685	3.8686
C3	2.2232	1.3528		2.2289	1.4402	3.6965	4.3914	2.2220	1.0719	2.2667	4.3469
C4	1.3601	2.1718	2.2289		1.3527	1.4779	2.3597	3.1641	3.2709	2.1619	2.1752
C5	2.2278	2.2242	1.4402	1.3527		2.5948	3.0583	3.2869	2.2616	1.0716	3.4775
C6	2.4171	3.5521	3.6965	1.4779	2.5948		1.1965	4.4466	4.7182	2.9923	1.0945
O7	3.5297	4.5307	4.3914	2.3597	3.0583	1.1965		5.4994	5.3152	3.0330	2.0027
H8	2.0539	1.0713	2.2220	3.1641	3.2869	4.4466	5.4994		2.7184	4.3158	4.5794
H9	3.2551	2.1705	1.0719	3.2709	2.2616	4.7182	5.3152	2.7184		2.7620	5.4117
H10	3.2585	3.2685	2.2667	2.1619	1.0716	2.9923	3.0330	4.3158	2.7620		4.0264
H11	2.5559	3.8686	4.3469	2.1752	3.4775	1.0945	2.0027	4.5794	5.4117	4.0264

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.208	O1	C2	H8	116.245
O1	C4	C5	110.415	O1	C4	C6	116.734
C2	O1	C4	107.000	C2	C3	C5	105.527
C2	C3	H9	126.681	C3	C2	H8	132.548
C3	C5	C4	105.851	C3	C5	H10	128.350
C4	C5	H10	125.799	C4	C6	O7	123.506
C4	C6	H11	114.659	C5	C3	H9	127.792
C5	C4	C6	132.851	O7	C6	H11	121.835

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.222
2	C	-0.139
3	C	-0.217
4	C	0.184
5	C	-0.236
6	C	0.026
7	O	-0.355
8	H	0.248
9	H	0.268
10	H	0.302
11	H	0.141

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

	x	y	z	Total
	1.549	-3.192	0.000	3.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.556	4.777	0.000
y	4.777	-40.433	0.000
z	0.000	0.000	-41.665

Traceless
	x	y	z
x	2.492	4.777	0.000
y	4.777	-0.323	0.000
z	0.000	0.000	-2.170

Polar
3z²-r²	-4.340
x²-y²	1.877
xy	4.777
xz	0.000
yz	0.000

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

	x	y	z
x	8.782	-0.700	0.000
y	-0.700	11.150	0.000
z	0.000	0.000	4.454

<r²> (average value of r²) Å²

<r²>	151.941
(<r²>)^1/2	12.326

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)