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 B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-343.015432
Energy at 298.15K
HF Energy	-342.676105
Nuclear repulsion energy	271.221820

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 B2PLYP=FULLultrafine/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'	3329	3158	0.21	134.84	0.15	0.25
2	A'	3305	3136	0.30	70.00	0.34	0.51
3	A'	3292	3123	1.31	73.53	0.65	0.79
4	A'	2966	2814	113.05	124.82	0.31	0.48
5	A'	1774	1683	266.94	130.30	0.32	0.48
6	A'	1624	1540	6.00	3.90	0.49	0.66
7	A'	1530	1452	46.96	93.30	0.34	0.51
8	A'	1454	1379	35.64	45.67	0.39	0.56
9	A'	1420	1347	0.01	17.85	0.13	0.23
10	A'	1321	1253	46.18	5.95	0.35	0.52
11	A'	1268	1203	3.56	9.51	0.45	0.62
12	A'	1213	1151	9.24	4.57	0.14	0.24
13	A'	1124	1067	6.35	9.68	0.43	0.60
14	A'	1062	1008	38.38	4.09	0.34	0.51
15	A'	954	906	18.92	6.34	0.12	0.21
16	A'	902	855	10.04	6.99	0.73	0.84
17	A'	770	731	64.52	1.82	0.70	0.83
18	A'	503	477	1.05	7.69	0.32	0.49
19	A'	201	191	5.34	0.95	0.66	0.80
20	A"	1009	957	0.05	6.27	0.75	0.86
21	A"	865	821	0.84	1.46	0.75	0.86
22	A"	827	785	8.26	0.44	0.75	0.86
23	A"	775	735	53.21	0.79	0.75	0.86
24	A"	647	614	3.17	2.93	0.75	0.86
25	A"	603	572	5.42	0.12	0.75	0.86
26	A"	287	273	10.96	0.68	0.75	0.86
27	A"	135	128	1.45	1.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17579.6 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 16677.8 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.27126	0.06991	0.05558

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.502	-0.899
C2	-0.561	-1.737
C3	-1.738	-1.041
C4	0.000	0.374
C5	-1.374	0.334
C6	0.926	1.497
O7	2.143	1.402
H8	-0.326	-2.790
H9	-2.733	-1.460
H10	-2.034	1.189
H11	0.417	2.481

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3541	2.2448	1.3689	2.2449	2.4330	2.8261	2.0638	3.2832	3.2853	3.3817
C2	1.3541		1.3674	2.1848	2.2246	3.5594	4.1434	1.0785	2.1891	3.2758	4.3306
C3	2.2448	1.3674		2.2411	1.4219	3.6788	4.5855	2.2480	1.0793	2.2491	4.1289
C4	1.3689	2.1848	2.2411		1.3743	1.4549	2.3765	3.1806	3.2910	2.1911	2.1480
C5	2.2449	2.2246	1.4219	1.3743		2.5768	3.6751	3.2945	2.2502	1.0805	2.7961
C6	2.4330	3.5594	3.6788	1.4549	2.5768		1.2206	4.4653	4.7036	2.9758	1.1085
O7	2.8261	4.1434	4.5855	2.3765	3.6751	1.2206		4.8646	5.6533	4.1822	2.0356
H8	2.0638	1.0785	2.2480	3.1806	3.2945	4.4653	4.8646		2.7501	4.3298	5.3231
H9	3.2832	2.1891	1.0793	3.2910	2.2502	4.7036	5.6533	2.7501		2.7391	5.0449
H10	3.2853	3.2758	2.2491	2.1911	1.0805	2.9758	4.1822	4.3298	2.7391		2.7707
H11	3.3817	4.3306	4.1289	2.1480	2.7961	1.1085	2.0356	5.3231	5.0449	2.7707

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.142	O1	C2	H8	115.614
O1	C4	C5	109.837	O1	C4	C6	118.959
C2	O1	C4	106.708	C2	C3	C5	105.777
C2	C3	H9	126.537	C3	C2	H8	133.245
C3	C5	C4	106.537	C3	C5	H10	127.474
C4	C5	H10	125.988	C4	C6	O7	125.073
C4	C6	H11	113.150	C5	C3	H9	127.686
C5	C4	C6	131.204	O7	C6	H11	121.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	C	0.097
3	C	-0.208
4	C	0.267
5	C	-0.194
6	C	0.184
7	O	-0.398
8	H	0.189
9	H	0.176
10	H	0.181
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
	-3.950	-1.032	0.000	4.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.511	-2.593	0.004
y	-2.593	-33.469	0.000
z	0.004	0.000	-40.562

Traceless
	x	y	z
x	-6.495	-2.593	0.004
y	-2.593	8.568	0.000
z	0.004	0.000	-2.072

Polar
3z²-r²	-4.145
x²-y²	-10.042
xy	-2.593
xz	0.004
yz	0.000

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

	x	y	z
x	10.453	1.846	-0.000
y	1.846	10.152	-0.000
z	-0.000	-0.000	3.277

<r²> (average value of r²) Å²

<r²>	190.817
(<r²>)^1/2	13.814

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-343.017163
Energy at 298.15K
HF Energy	-342.677958
Nuclear repulsion energy	270.370471

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 B2PLYP=FULLultrafine/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'	3329	3158	0.29	142.28	0.15	0.26
2	A'	3313	3143	0.28	41.63	0.23	0.37
3	A'	3299	3129	1.02	86.44	0.70	0.82
4	A'	2991	2838	103.67	132.73	0.31	0.48
5	A'	1767	1677	214.19	98.17	0.34	0.51
6	A'	1633	1549	55.39	23.42	0.35	0.52
7	A'	1522	1444	109.87	172.43	0.32	0.48
8	A'	1466	1391	1.82	6.95	0.75	0.86
9	A'	1422	1349	13.57	29.08	0.39	0.56
10	A'	1288	1222	30.04	4.26	0.41	0.58
11	A'	1255	1190	2.97	4.18	0.35	0.52
12	A'	1200	1138	11.24	6.22	0.12	0.22
13	A'	1127	1069	18.00	12.07	0.45	0.62
14	A'	1054	1000	35.57	2.20	0.22	0.36
15	A'	971	921	8.66	6.59	0.15	0.26
16	A'	902	855	6.84	6.15	0.75	0.86
17	A'	761	722	72.60	2.75	0.66	0.80
18	A'	498	472	0.91	6.29	0.36	0.53
19	A'	203	192	6.70	0.29	0.43	0.60
20	A"	1018	965	0.21	7.39	0.75	0.86
21	A"	876	831	1.62	1.76	0.75	0.86
22	A"	833	791	11.06	0.65	0.75	0.86
23	A"	770	730	48.11	0.70	0.75	0.86
24	A"	637	605	3.49	1.52	0.75	0.86
25	A"	603	572	7.23	0.34	0.75	0.86
26	A"	250	237	12.24	1.66	0.75	0.86
27	A"	158	150	2.79	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17571.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 16669.6 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.27269	0.06815	0.05453

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.257	-0.264
C2	1.089	-1.609
C3	-0.240	-1.935
C4	0.000	0.290
C5	-0.948	-0.703
C6	-0.086	1.742
O7	-1.146	2.351
H8	1.995	-2.194
H9	-0.654	-2.932
H10	-2.016	-0.545
H11	0.891	2.263

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3552	2.2429	1.3740	2.2480	2.4148	3.5521	2.0662	3.2811	3.2849	2.5534
C2	1.3552		1.3681	2.1893	2.2295	3.5515	4.5475	1.0784	2.1878	3.2819	3.8768
C3	2.2429	1.3681		2.2376	1.4211	3.6803	4.3807	2.2495	1.0795	2.2549	4.3469
C4	1.3740	2.1893	2.2376		1.3723	1.4549	2.3584	3.1862	3.2874	2.1819	2.1644
C5	2.2480	2.2295	1.4211	1.3723		2.5924	3.0601	3.2991	2.2485	1.0794	3.4889
C6	2.4148	3.5515	3.6803	1.4549	2.5924		1.2225	4.4529	4.7085	2.9929	1.1067
O7	3.5521	4.5475	4.3807	2.3584	3.0601	1.2225		5.5252	5.3058	3.0242	2.0390
H8	2.0662	1.0784	2.2495	3.1862	3.2991	4.4529	5.5252		2.7491	4.3362	4.5917
H9	3.2811	2.1878	1.0795	3.2874	2.2485	4.7085	5.3058	2.7491		2.7477	5.4191
H10	3.2849	3.2819	2.2549	2.1819	1.0794	2.9929	3.0242	4.3362	2.7477		4.0413
H11	2.5534	3.8768	4.3469	2.1644	3.4889	1.1067	2.0390	4.5917	5.4191	4.0413

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.895	O1	C2	H8	115.748
O1	C4	C5	109.878	O1	C4	C6	117.185
C2	O1	C4	106.671	C2	C3	C5	106.114
C2	C3	H9	126.317	C3	C2	H8	133.358
C3	C5	C4	106.442	C3	C5	H10	128.258
C4	C5	H10	125.301	C4	C6	O7	123.251
C4	C6	H11	114.648	C5	C3	H9	127.568
C5	C4	C6	132.937	O7	C6	H11	122.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.439
2	C	0.092
3	C	-0.206
4	C	0.261
5	C	-0.178
6	C	0.183
7	O	-0.403
8	H	0.187
9	H	0.177
10	H	0.194
11	H	0.133

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

	x	y	z	Total
	1.440	-3.165	0.000	3.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.446	3.776	0.001
y	3.776	-39.444	0.003
z	0.001	0.003	-40.531

Traceless
	x	y	z
x	1.541	3.776	0.001
y	3.776	0.045	0.003
z	0.001	0.003	-1.586

Polar
3z²-r²	-3.172
x²-y²	0.998
xy	3.776
xz	0.001
yz	0.003

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

	x	y	z
x	8.601	-1.116	0.000
y	-1.116	11.959	-0.000
z	0.000	-0.000	3.277

<r²> (average value of r²) Å²

<r²>	193.252
(<r²>)^1/2	13.901

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)