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/cc-pVTZ

	hartrees
Energy at 0K	-343.241726
Energy at 298.15K
HF Energy	-342.801613
Nuclear repulsion energy	272.228316

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/cc-pVTZ

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'	3303	3156	0.01	159.85	0.13	0.24
2	A'	3283	3137	0.16	49.60	0.45	0.62
3	A'	3273	3127	1.07	78.61	0.68	0.81
4	A'	2935	2804	101.89	145.71	0.30	0.46
5	A'	1754	1676	300.22	144.53	0.33	0.49
6	A'	1605	1533	7.83	5.64	0.48	0.65
7	A'	1514	1447	41.12	92.06	0.30	0.46
8	A'	1438	1374	39.63	49.58	0.37	0.54
9	A'	1407	1345	0.23	25.90	0.13	0.22
10	A'	1308	1249	45.28	5.88	0.47	0.64
11	A'	1256	1200	2.48	9.96	0.33	0.50
12	A'	1197	1144	9.14	5.26	0.12	0.22
13	A'	1114	1064	6.72	11.16	0.32	0.48
14	A'	1049	1002	40.93	5.05	0.37	0.54
15	A'	950	907	17.95	6.59	0.09	0.17
16	A'	903	863	10.32	6.84	0.72	0.83
17	A'	771	736	65.79	1.68	0.74	0.85
18	A'	502	480	0.95	7.81	0.28	0.44
19	A'	203	194	5.65	0.98	0.65	0.79
20	A"	1022	977	0.11	2.31	0.75	0.86
21	A"	913	873	1.03	0.65	0.75	0.86
22	A"	857	818	6.13	0.21	0.75	0.86
23	A"	788	753	63.35	0.07	0.75	0.86
24	A"	664	634	0.37	1.74	0.75	0.86
25	A"	616	588	7.56	0.16	0.75	0.86
26	A"	298	284	12.77	0.50	0.75	0.86
27	A"	137	131	1.47	1.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17529.3 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 16747.5 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.27399	0.07022	0.05590

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.514	-0.896
C2	-0.537	-1.743
C3	-1.716	-1.062
C4	0.000	0.367
C5	-1.368	0.312
C6	0.899	1.504
O7	2.110	1.444
H8	-0.296	-2.789
H9	-2.700	-1.491
H10	-2.031	1.157
H11	0.367	2.471

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3496	2.2362	1.3629	2.2356	2.4309	2.8321	2.0588	3.2684	3.2695	3.3701
C2	1.3496		1.3621	2.1771	2.2169	3.5509	4.1426	1.0730	2.1778	3.2627	4.3101
C3	2.2362	1.3621		2.2333	1.4179	3.6646	4.5738	2.2360	1.0732	2.2416	4.1016
C4	1.3629	2.1771	2.2333		1.3686	1.4502	2.3689	3.1693	3.2776	2.1793	2.1362
C5	2.2356	2.2169	1.4179	1.3686		2.5612	3.6569	3.2810	2.2425	1.0743	2.7691
C6	2.4309	3.5509	3.6646	1.4502	2.5612		1.2121	4.4564	4.6830	2.9506	1.1040
O7	2.8321	4.1426	4.5738	2.3689	3.6569	1.2121		4.8683	5.6348	4.1506	2.0237
H8	2.0588	1.0730	2.2360	3.1693	3.2810	4.4564	4.8683		2.7319	4.3107	5.3015
H9	3.2684	2.1778	1.0732	3.2776	2.2425	4.6830	5.6348	2.7319		2.7321	5.0107
H10	3.2695	3.2627	2.2416	2.1793	1.0743	2.9506	4.1506	4.3107	2.7321		2.7337
H11	3.3701	4.3101	4.1016	2.1362	2.7691	1.1040	2.0237	5.3015	5.0107	2.7337

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.105	O1	C2	H8	115.915
O1	C4	C5	109.859	O1	C4	C6	119.533
C2	O1	C4	106.756	C2	C3	C5	105.756
C2	C3	H9	126.415	C3	C2	H8	132.980
C3	C5	C4	106.524	C3	C5	H10	127.632
C4	C5	H10	125.844	C4	C6	O7	125.458
C4	C6	H11	112.813	C5	C3	H9	127.829
C5	C4	C6	130.608	O7	C6	H11	121.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.107
2	C	-0.025
3	C	-0.178
4	C	0.152
5	C	-0.196
6	C	0.062
7	O	-0.251
8	H	0.164
9	H	0.155
10	H	0.156
11	H	0.068

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

	x	y	z	Total
	-3.920	-1.133	0.000	4.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.126	-2.922	0.009
y	-2.922	-34.205	0.002
z	0.009	0.002	-41.279

Traceless
	x	y	z
x	-6.384	-2.922	0.009
y	-2.922	8.498	0.002
z	0.009	0.002	-2.114

Polar
3z²-r²	-4.228
x²-y²	-9.921
xy	-2.922
xz	0.009
yz	0.002

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

	x	y	z
x	11.230	1.980	-0.001
y	1.980	11.188	-0.000
z	-0.001	-0.000	4.802

<r²> (average value of r²) Å²

<r²>	190.253
(<r²>)^1/2	13.793

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-343.242846
Energy at 298.15K
HF Energy	-342.802699
Nuclear repulsion energy	271.385236

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/cc-pVTZ

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'	3303	3156	0.09	169.74	0.13	0.24
2	A'	3291	3144	0.85	25.84	0.45	0.62
3	A'	3277	3130	0.67	83.95	0.73	0.85
4	A'	2956	2824	92.03	152.85	0.30	0.46
5	A'	1747	1669	240.15	109.02	0.35	0.52
6	A'	1613	1541	62.32	28.59	0.35	0.52
7	A'	1504	1437	105.60	185.24	0.28	0.44
8	A'	1453	1388	1.69	4.55	0.64	0.78
9	A'	1408	1345	13.46	36.96	0.36	0.53
10	A'	1279	1222	27.62	4.35	0.38	0.55
11	A'	1236	1181	3.77	3.17	0.34	0.50
12	A'	1187	1134	11.65	9.60	0.12	0.21
13	A'	1118	1068	20.03	13.53	0.36	0.53
14	A'	1042	995	38.39	3.61	0.33	0.50
15	A'	965	922	8.30	6.90	0.12	0.22
16	A'	903	863	6.60	5.80	0.75	0.86
17	A'	761	727	74.45	2.69	0.69	0.82
18	A'	499	476	0.68	6.13	0.32	0.49
19	A'	207	198	6.79	0.34	0.38	0.55
20	A"	1029	984	0.04	3.61	0.75	0.86
21	A"	922	881	1.36	0.73	0.75	0.86
22	A"	863	825	8.14	0.03	0.75	0.86
23	A"	785	750	58.54	0.22	0.75	0.86
24	A"	653	623	0.38	0.68	0.75	0.86
25	A"	617	590	10.08	0.29	0.75	0.86
26	A"	256	244	12.95	1.56	0.75	0.86
27	A"	158	151	2.85	1.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17515.4 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 16734.2 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/cc-pVTZ

A	B	C
0.27559	0.06848	0.05485

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.243	-0.288
C2	1.054	-1.624
C3	-0.275	-1.926
C4	0.000	0.287
C5	-0.960	-0.686
C6	-0.053	1.737
O7	-1.087	2.374
H8	1.942	-2.226
H9	-0.702	-2.911
H10	-2.019	-0.511
H11	0.934	2.228

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3497	2.2336	1.3696	2.2389	2.4040	3.5371	2.0604	3.2656	3.2699	2.5348
C2	1.3497		1.3630	2.1824	2.2220	3.5386	4.5348	1.0729	2.1769	3.2686	3.8541
C3	2.2336	1.3630		2.2298	1.4167	3.6693	4.3754	2.2376	1.0734	2.2458	4.3263
C4	1.3696	2.1824	2.2298		1.3666	1.4509	2.3528	3.1759	3.2738	2.1710	2.1541
C5	2.2389	2.2220	1.4167	1.3666		2.5867	3.0620	3.2857	2.2400	1.0734	3.4752
C6	2.4040	3.5386	3.6693	1.4509	2.5867		1.2140	4.4368	4.6926	2.9860	1.1024
O7	3.5371	4.5348	4.3754	2.3528	3.0620	1.2140		5.5073	5.2984	3.0314	2.0256
H8	2.0604	1.0729	2.2376	3.1759	3.2857	4.4368	5.5073		2.7314	4.3167	4.5668
H9	3.2656	2.1769	1.0734	3.2738	2.2400	4.6926	5.2984	2.7314		2.7377	5.3929
H10	3.2699	3.2686	2.2458	2.1710	1.0734	2.9860	3.0314	4.3167	2.7377		4.0275
H11	2.5348	3.8541	4.3263	2.1541	3.4752	1.1024	2.0256	4.5668	5.3929	4.0275

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.847	O1	C2	H8	116.065
O1	C4	C5	109.823	O1	C4	C6	116.908
C2	O1	C4	106.748	C2	C3	C5	106.122
C2	C3	H9	126.217	C3	C2	H8	133.088
C3	C5	C4	106.460	C3	C5	H10	128.291
C4	C5	H10	125.249	C4	C6	O7	123.744
C4	C6	H11	114.364	C5	C3	H9	127.661
C5	C4	C6	133.269	O7	C6	H11	121.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.134
2	C	-0.035
3	C	-0.167
4	C	0.147
5	C	-0.185
6	C	0.068
7	O	-0.259
8	H	0.163
9	H	0.155
10	H	0.168
11	H	0.078

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

	x	y	z	Total
	1.462	-3.186	0.000	3.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.815	3.934	0.001
y	3.934	-40.381	0.008
z	0.001	0.008	-41.250

Traceless
	x	y	z
x	2.001	3.934	0.001
y	3.934	-0.348	0.008
z	0.001	0.008	-1.652

Polar
3z²-r²	-3.305
x²-y²	1.566
xy	3.934
xz	0.001
yz	0.008

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

	x	y	z
x	9.351	-1.088	0.000
y	-1.088	13.040	-0.001
z	0.000	-0.001	4.783

<r²> (average value of r²) Å²

<r²>	192.650
(<r²>)^1/2	13.880

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)