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/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.401155
Energy at 298.15K	-341.406341
HF Energy	-341.401155
Nuclear repulsion energy	273.609251

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/aug-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'	3446	3138	0.24	119.18	0.13	0.24
2	A'	3421	3115	0.20	51.83	0.30	0.46
3	A'	3408	3104	2.49	72.77	0.69	0.81
4	A'	3145	2864	73.62	108.87	0.30	0.46
5	A'	1960	1785	493.61	201.66	0.31	0.47
6	A'	1764	1606	9.88	36.31	0.40	0.57
7	A'	1649	1501	58.11	193.35	0.19	0.32
8	A'	1544	1406	45.11	61.76	0.38	0.55
9	A'	1503	1368	2.46	19.73	0.07	0.14
10	A'	1389	1264	56.01	6.85	0.68	0.81
11	A'	1331	1212	9.33	21.41	0.34	0.51
12	A'	1271	1158	19.32	8.14	0.15	0.26
13	A'	1191	1085	6.87	17.32	0.40	0.57
14	A'	1089	992	41.73	16.35	0.49	0.66
15	A'	1024	933	26.76	4.69	0.04	0.08
16	A'	966	880	14.43	7.87	0.71	0.83
17	A'	816	743	82.14	1.84	0.74	0.85
18	A'	533	486	1.46	5.61	0.16	0.28
19	A'	221	202	8.54	0.98	0.67	0.80
20	A"	1119	1019	0.07	2.57	0.75	0.86
21	A"	1000	910	2.66	3.29	0.75	0.86
22	A"	955	869	5.30	1.81	0.75	0.86
23	A"	857	780	75.27	1.23	0.75	0.86
24	A"	698	636	0.83	2.22	0.75	0.86
25	A"	648	590	11.51	0.51	0.75	0.86
26	A"	311	283	19.68	0.45	0.75	0.86
27	A"	143	130	2.90	0.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18700.1 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 17028.3 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/aug-cc-pVDZ

A	B	C
0.27824	0.07057	0.05629

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.499	-0.895
C2	-0.538	-1.735
C3	-1.711	-1.068
C4	0.000	0.357
C5	-1.352	0.322
C6	0.909	1.505
O7	2.097	1.439
H8	-0.304	-2.783
H9	-2.696	-1.499
H10	-2.009	1.174
H11	0.388	2.473

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3346	2.2174	1.3474	2.2152	2.4349	2.8276	2.0524	3.2519	3.2513	3.3693
C2	1.3346		1.3495	2.1593	2.2116	3.5485	4.1242	1.0743	2.1710	3.2594	4.3079
C3	2.2174	1.3495		2.2265	1.4354	3.6727	4.5587	2.2184	1.0749	2.2616	4.1160
C4	1.3474	2.1593	2.2265		1.3522	1.4651	2.3593	3.1546	3.2726	2.1687	2.1513
C5	2.2152	2.2116	1.4354	1.3522		2.5522	3.6248	3.2769	2.2629	1.0761	2.7663
C6	2.4349	3.5485	3.6727	1.4651	2.5522		1.1893	4.4570	4.6928	2.9369	1.0990
O7	2.8276	4.1242	4.5587	2.3593	3.6248	1.1893		4.8567	5.6210	4.1140	1.9975
H8	2.0524	1.0743	2.2184	3.1546	3.2769	4.4570	4.8567		2.7148	4.3087	5.3013
H9	3.2519	2.1710	1.0749	3.2726	2.2629	4.6928	5.6210	2.7148		2.7596	5.0280
H10	3.2513	3.2594	2.2616	2.1687	1.0761	2.9369	4.1140	4.3087	2.7596		2.7258
H11	3.3693	4.3079	4.1160	2.1513	2.7663	1.0990	1.9975	5.3013	5.0280	2.7258

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.400	O1	C2	H8	116.441
O1	C4	C5	110.279	O1	C4	C6	119.878
C2	O1	C4	107.239	C2	C3	C5	105.106
C2	C3	H9	126.774	C3	C2	H8	132.158
C3	C5	C4	105.976	C3	C5	H10	127.873
C4	C5	H10	126.151	C4	C6	O7	125.138
C4	C6	H11	113.303	C5	C3	H9	128.120
C5	C4	C6	129.843	O7	C6	H11	121.558

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.892
2	C	0.543
3	C	0.519
4	C	0.389
5	C	0.246
6	C	0.952
7	O	-0.688
8	H	-0.297
9	H	-0.302
10	H	-0.347
11	H	-0.123

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

	x	y	z	Total
	-4.338	-0.814	0.000	4.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.309	-3.343	0.000
y	-3.343	-33.543	0.000
z	0.000	0.000	-42.014

Traceless
	x	y	z
x	-7.530	-3.343	0.000
y	-3.343	10.119	0.000
z	0.000	0.000	-2.588

Polar
3z²-r²	-5.177
x²-y²	-11.766
xy	-3.343
xz	0.000
yz	0.000

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

	x	y	z
x	11.288	1.637	0.000
y	1.637	10.674	0.000
z	0.000	0.000	5.873

<r²> (average value of r²) Å²

<r²>	189.424
(<r²>)^1/2	13.763

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.401631
Energy at 298.15K	-341.406759
HF Energy	-341.401631
Nuclear repulsion energy	272.713020

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/aug-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'	3446	3138	0.33	124.51	0.13	0.24
2	A'	3430	3124	0.31	35.44	0.26	0.41
3	A'	3413	3108	1.71	74.08	0.70	0.83
4	A'	3158	2876	72.43	122.84	0.28	0.44
5	A'	1954	1779	399.40	130.48	0.34	0.50
6	A'	1775	1617	65.75	66.12	0.38	0.55
7	A'	1639	1493	116.38	309.80	0.21	0.35
8	A'	1552	1413	9.65	16.69	0.64	0.78
9	A'	1497	1363	15.76	28.15	0.36	0.53
10	A'	1350	1229	25.89	7.33	0.52	0.68
11	A'	1321	1203	14.14	4.88	0.25	0.40
12	A'	1256	1144	25.67	15.62	0.07	0.14
13	A'	1192	1085	26.10	20.51	0.53	0.69
14	A'	1085	988	35.16	17.75	0.44	0.62
15	A'	1039	946	16.90	5.86	0.16	0.27
16	A'	965	879	10.55	6.26	0.75	0.86
17	A'	807	735	107.48	3.22	0.67	0.80
18	A'	525	478	1.84	3.65	0.20	0.34
19	A'	224	204	7.98	0.41	0.28	0.44
20	A"	1126	1025	0.15	3.47	0.75	0.86
21	A"	1000	911	2.89	3.80	0.75	0.86
22	A"	961	875	4.27	1.36	0.75	0.86
23	A"	859	782	73.24	1.52	0.75	0.86
24	A"	684	623	1.32	1.71	0.75	0.86
25	A"	648	590	13.76	0.55	0.75	0.86
26	A"	255	232	16.54	1.50	0.75	0.86
27	A"	156	142	7.44	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18658.8 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 16990.7 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/aug-cc-pVDZ

A	B	C
0.28082	0.06873	0.05522

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.224	-0.303
C2	1.035	-1.625
C3	-0.281	-1.927
C4	0.000	0.277
C5	-0.965	-0.666
C6	-0.041	1.744
O7	-1.051	2.375
H8	1.917	-2.237
H9	-0.711	-2.913
H10	-2.024	-0.481
H11	0.944	2.231

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3353	2.2147	1.3548	2.2195	2.4066	3.5141	2.0545	3.2491	3.2532	2.5493
C2	1.3353		1.3497	2.1650	2.2175	3.5363	4.5108	1.0742	2.1693	3.2654	3.8566
C3	2.2147	1.3497		2.2224	1.4349	3.6795	4.3710	2.2195	1.0751	2.2653	4.3349
C4	1.3548	2.1650	2.2224		1.3497	1.4676	2.3465	3.1617	3.2682	2.1612	2.1697
C5	2.2195	2.2175	1.4349	1.3497		2.5816	3.0427	3.2824	2.2607	1.0749	3.4695
C6	2.4066	3.5363	3.6795	1.4676	2.5816		1.1908	4.4367	4.7049	2.9803	1.0984
O7	3.5141	4.5108	4.3710	2.3465	3.0427	1.1908		5.4846	5.2988	3.0171	1.9997
H8	2.0545	1.0742	2.2195	3.1617	3.2824	4.4367	5.4846		2.7134	4.3146	4.5728
H9	3.2491	2.1693	1.0751	3.2682	2.2607	4.7049	5.2988	2.7134		2.7638	5.4032
H10	3.2532	3.2654	2.2653	2.1612	1.0749	2.9803	3.0171	4.3146	2.7638		4.0199
H11	2.5493	3.8566	4.3349	2.1697	3.4695	1.0984	1.9997	4.5728	5.4032	4.0199

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.139	O1	C2	H8	116.585
O1	C4	C5	110.302	O1	C4	C6	116.948
C2	O1	C4	107.175	C2	C3	C5	105.522
C2	C3	H9	126.551	C3	C2	H8	132.276
C3	C5	C4	105.862	C3	C5	H10	128.431
C4	C5	H10	125.707	C4	C6	O7	123.594
C4	C6	H11	114.705	C5	C3	H9	127.927
C5	C4	C6	132.750	O7	C6	H11	121.700

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.859
2	C	0.537
3	C	0.562
4	C	0.405
5	C	0.194
6	C	0.998
7	O	-0.702
8	H	-0.300
9	H	-0.298
10	H	-0.340
11	H	-0.196

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

	x	y	z	Total
	1.578	-3.172	0.000	3.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.012	4.881	0.000
y	4.881	-40.904	0.000
z	0.000	0.000	-41.951

Traceless
	x	y	z
x	2.415	4.881	0.000
y	4.881	-0.423	0.000
z	0.000	0.000	-1.992

Polar
3z²-r²	-3.984
x²-y²	1.892
xy	4.881
xz	0.000
yz	0.000

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

	x	y	z
x	9.396	-0.884	0.000
y	-0.884	12.347	0.000
z	0.000	0.000	5.818

<r²> (average value of r²) Å²

<r²>	191.927
(<r²>)^1/2	13.854

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/aug-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: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)