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/STO-3G

	hartrees
Energy at 0K	-336.980949
Energy at 298.15K	-336.985748
HF Energy	-336.980949
Nuclear repulsion energy	269.939417

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/STO-3G

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'	3795	3098	22.06	77.13	0.12	0.22
2	A'	3772	3080	19.36	22.04	0.71	0.83
3	A'	3748	3060	23.74	54.26	0.62	0.77
4	A'	3561	2908	30.47	46.97	0.39	0.56
5	A'	2072	1692	58.99	86.41	0.26	0.41
6	A'	1926	1572	0.93	4.00	0.48	0.65
7	A'	1762	1439	25.59	72.85	0.32	0.48
8	A'	1676	1369	23.20	56.51	0.37	0.54
9	A'	1595	1302	14.36	6.53	0.51	0.67
10	A'	1557	1271	18.89	0.92	0.59	0.74
11	A'	1418	1158	18.50	20.46	0.61	0.76
12	A'	1339	1093	12.52	3.10	0.57	0.73
13	A'	1285	1049	5.43	12.71	0.58	0.73
14	A'	1185	967	8.89	3.19	0.45	0.62
15	A'	1077	879	13.45	2.99	0.09	0.16
16	A'	1019	832	5.97	5.82	0.70	0.83
17	A'	828	676	44.46	1.60	0.73	0.84
18	A'	547	447	1.51	3.06	0.37	0.54
19	A'	204	167	2.40	0.83	0.64	0.78
20	A"	1095	894	0.35	8.39	0.75	0.86
21	A"	1085	886	1.33	3.17	0.75	0.86
22	A"	1017	830	1.28	0.80	0.75	0.86
23	A"	917	749	16.54	1.64	0.75	0.86
24	A"	710	580	0.04	1.00	0.75	0.86
25	A"	675	551	3.45	2.08	0.75	0.86
26	A"	286	233	4.73	1.15	0.75	0.86
27	A"	120	98	2.23	0.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20134.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 16439.6 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 HF/STO-3G

A	B	C
0.27194	0.06856	0.05475

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.462	-0.932
C2	-0.658	-1.723
C3	-1.779	-0.982
C4	0.000	0.368
C5	-1.349	0.390
C6	1.004	1.484
O7	2.216	1.328
H8	-0.495	-2.794
H9	-2.795	-1.341
H10	-1.979	1.264
H11	0.538	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3709	2.2412	1.3799	2.2417	2.4767	2.8612	2.0931	3.2822	3.2838	3.4165
C2	1.3709		1.3436	2.1923	2.2228	3.6126	4.1916	1.0828	2.1709	3.2667	4.3734
C3	2.2412	1.3436		2.2334	1.4377	3.7189	4.6146	2.2200	1.0773	2.2557	4.1689
C4	1.3799	2.1923	2.2334		1.3489	1.5015	2.4147	3.2004	3.2757	2.1726	2.1827
C5	2.2417	2.2228	1.4377	1.3489		2.5953	3.6858	3.2957	2.2548	1.0783	2.8187
C6	2.4767	3.6126	3.7189	1.5015	2.5953		1.2211	4.5332	4.7342	2.9914	1.1026
O7	2.8612	4.1916	4.6146	2.4147	3.6858	1.2211		4.9337	5.6769	4.1950	2.0365
H8	2.0931	1.0828	2.2200	3.2004	3.2957	4.5332	4.9337		2.7202	4.3209	5.3774
H9	3.2822	2.1709	1.0773	3.2757	2.2548	4.7342	5.6769	2.7202		2.7297	5.0726
H10	3.2838	3.2667	2.2557	2.1726	1.0783	2.9914	4.1950	4.3209	2.7297		2.7968
H11	3.4165	4.3734	4.1689	2.1827	2.8187	1.1026	2.0365	5.3774	5.0726	2.7968

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.301	O1	C2	H8	116.599
O1	C4	C5	110.464	O1	C4	C6	118.466
C2	O1	C4	105.683	C2	C3	C5	106.056
C2	C3	H9	127.116	C3	C2	H8	132.099
C3	C5	C4	106.496	C3	C5	H10	126.825
C4	C5	H10	126.680	C4	C6	O7	124.652
C4	C6	H11	113.009	C5	C3	H9	126.827
C5	C4	C6	131.070	O7	C6	H11	122.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.193
2	C	0.059
3	C	-0.102
4	C	0.087
5	C	-0.091
6	C	0.135
7	O	-0.194
8	H	0.088
9	H	0.076
10	H	0.076
11	H	0.059

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

	x	y	z	Total
	-2.413	-0.034	0.000	2.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.666	-0.949	0.000
y	-0.949	-32.363	0.000
z	0.000	0.000	-36.633

Traceless
	x	y	z
x	-6.168	-0.949	0.000
y	-0.949	6.287	0.000
z	0.000	0.000	-0.119

Polar
3z²-r²	-0.237
x²-y²	-8.303
xy	-0.949
xz	0.000
yz	0.000

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

	x	y	z
x	6.770	0.835	0.000
y	0.835	5.748	0.000
z	0.000	0.000	0.983

<r²> (average value of r²) Å²

<r²>	191.604
(<r²>)^1/2	13.842

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-336.982180
Energy at 298.15K	-336.986982
HF Energy	-336.982180
Nuclear repulsion energy	269.086358

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/STO-3G

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'	3795	3098	22.21	75.57	0.12	0.21
2	A'	3775	3082	17.99	19.26	0.75	0.85
3	A'	3747	3060	27.33	54.24	0.63	0.77
4	A'	3562	2909	27.88	51.36	0.38	0.55
5	A'	2068	1688	51.43	57.57	0.27	0.42
6	A'	1933	1578	7.79	11.44	0.36	0.53
7	A'	1762	1439	46.83	108.06	0.30	0.46
8	A'	1679	1371	11.38	46.66	0.44	0.61
9	A'	1602	1308	27.84	12.56	0.60	0.75
10	A'	1531	1250	10.46	3.26	0.75	0.86
11	A'	1417	1157	22.24	7.47	0.58	0.73
12	A'	1319	1077	5.79	6.20	0.44	0.61
13	A'	1283	1048	11.65	12.28	0.63	0.78
14	A'	1180	963	5.96	2.35	0.26	0.41
15	A'	1099	897	9.15	3.77	0.24	0.38
16	A'	1018	831	3.91	5.27	0.73	0.84
17	A'	826	674	57.54	2.89	0.73	0.84
18	A'	534	436	1.13	2.59	0.37	0.54
19	A'	213	174	2.67	0.41	0.49	0.66
20	A"	1098	897	0.55	8.84	0.75	0.86
21	A"	1085	886	1.40	2.37	0.75	0.86
22	A"	1023	835	1.30	1.55	0.75	0.86
23	A"	917	749	16.16	1.75	0.75	0.86
24	A"	709	579	0.19	0.72	0.75	0.86
25	A"	670	547	3.82	1.71	0.75	0.86
26	A"	274	224	5.03	1.82	0.75	0.86
27	A"	130	106	4.43	0.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20124.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 16431.4 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 HF/STO-3G

A	B	C
0.27577	0.06649	0.05357

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.264	-0.282
C2	1.071	-1.640
C3	-0.237	-1.947
C4	0.000	0.273
C5	-0.941	-0.692
C6	-0.087	1.772
O7	-1.140	2.390
H8	1.961	-2.256
H9	-0.673	-2.932
H10	-2.010	-0.547
H11	0.895	2.274

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3714	2.2413	1.3806	2.2429	2.4586	3.5948	2.0937	3.2822	3.2845	2.5830
C2	1.3714		1.3433	2.1928	2.2241	3.6033	4.5971	1.0827	2.1703	3.2690	3.9183
C3	2.2413	1.3433		2.2331	1.4389	3.7223	4.4305	2.2195	1.0774	2.2592	4.3705
C4	1.3806	2.1928	2.2331		1.3486	1.5013	2.4045	3.2009	3.2756	2.1710	2.1921
C5	2.2429	2.2241	1.4389	1.3486		2.6085	3.0892	3.2969	2.2559	1.0786	3.4891
C6	2.4586	3.6033	3.7223	1.5013	2.6085		1.2215	4.5192	4.7409	3.0131	1.1029
O7	3.5948	4.5971	4.4305	2.4045	3.0892	1.2215		5.5867	5.3431	3.0636	2.0389
H8	2.0937	1.0827	2.2195	3.2009	3.2969	4.5192	5.5867		2.7192	4.3233	4.6544
H9	3.2822	2.1703	1.0774	3.2756	2.2559	4.7409	5.3431	2.7192		2.7344	5.4376
H10	3.2845	3.2690	2.2592	2.1710	1.0786	3.0131	3.0636	4.3233	2.7344		4.0499
H11	2.5830	3.9183	4.3705	2.1921	3.4891	1.1029	2.0389	4.6544	5.4376	4.0499

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.299	O1	C2	H8	116.615
O1	C4	C5	110.526	O1	C4	C6	117.046
C2	O1	C4	105.649	C2	C3	C5	106.099
C2	C3	H9	127.084	C3	C2	H8	132.086
C3	C5	C4	106.427	C3	C5	H10	127.048
C4	C5	H10	126.525	C4	C6	O7	123.712
C4	C6	H11	113.767	C5	C3	H9	126.817
C5	C4	C6	132.428	O7	C6	H11	122.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.202
2	C	0.057
3	C	-0.101
4	C	0.085
5	C	-0.085
6	C	0.134
7	O	-0.200
8	H	0.087
9	H	0.077
10	H	0.084
11	H	0.064

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

	x	y	z	Total
	0.877	-1.609	0.000	1.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.063	2.473	0.000
y	2.473	-36.725	0.000
z	0.000	0.000	-36.623

Traceless
	x	y	z
x	-0.389	2.473	0.000
y	2.473	0.118	0.000
z	0.000	0.000	0.272

Polar
3z²-r²	0.543
x²-y²	-0.338
xy	2.473
xz	0.000
yz	0.000

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

	x	y	z
x	5.476	-0.695	0.000
y	-0.695	6.948	0.000
z	0.000	0.000	0.982

<r²> (average value of r²) Å²

<r²>	194.449
(<r²>)^1/2	13.944

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)