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 wB97X-D/6-31G**

	hartrees
Energy at 0K	-343.236331
Energy at 298.15K	-343.241221
HF Energy	-343.236331
Nuclear repulsion energy	272.238070

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 wB97X-D/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'	3320	3320	0.31	144.63	0.12	0.21
2	A'	3299	3299	0.19	51.73	0.49	0.66
3	A'	3287	3287	1.27	76.48	0.64	0.78
4	A'	2945	2945	108.73	124.13	0.31	0.47
5	A'	1845	1845	312.92	127.37	0.32	0.49
6	A'	1653	1653	8.31	12.69	0.42	0.59
7	A'	1547	1547	48.73	107.78	0.32	0.49
8	A'	1466	1466	41.36	47.11	0.41	0.58
9	A'	1420	1420	0.76	12.89	0.11	0.21
10	A'	1337	1337	47.97	7.87	0.33	0.49
11	A'	1272	1272	6.71	12.12	0.51	0.67
12	A'	1228	1228	8.62	3.74	0.12	0.22
13	A'	1133	1133	10.39	11.24	0.45	0.62
14	A'	1054	1054	40.78	5.01	0.34	0.51
15	A'	971	971	18.99	4.69	0.12	0.21
16	A'	909	909	10.77	7.57	0.73	0.84
17	A'	776	776	69.56	1.53	0.73	0.85
18	A'	506	506	1.04	6.69	0.32	0.49
19	A'	203	203	5.82	0.93	0.66	0.80
20	A"	1021	1021	0.00	6.99	0.75	0.86
21	A"	917	917	1.17	1.27	0.75	0.86
22	A"	863	863	4.66	0.40	0.75	0.86
23	A"	793	793	58.50	0.93	0.75	0.86
24	A"	662	662	1.85	3.16	0.75	0.86
25	A"	618	618	7.42	0.26	0.75	0.86
26	A"	289	289	12.09	0.71	0.75	0.86
27	A"	136	136	1.74	1.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17733.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17733.9 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 wB97X-D/6-31G**

A	B	C
0.27374	0.07028	0.05592

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.500	-0.896
C2	-0.551	-1.733
C3	-1.728	-1.047
C4	0.000	0.366
C5	-1.367	0.329
C6	0.920	1.497
O7	2.128	1.411
H8	-0.316	-2.786
H9	-2.721	-1.471
H10	-2.027	1.184
H11	0.400	2.478

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3434	2.2333	1.3579	2.2332	2.4303	2.8239	2.0582	3.2714	3.2732	3.3762
C2	1.3434		1.3628	2.1704	2.2175	3.5496	4.1307	1.0788	2.1855	3.2696	4.3177
C3	2.2333	1.3628		2.2323	1.4219	3.6723	4.5727	2.2405	1.0791	2.2512	4.1181
C4	1.3579	2.1704	2.2323		1.3678	1.4581	2.3705	3.1679	3.2826	2.1856	2.1499
C5	2.2332	2.2175	1.4219	1.3678		2.5686	3.6588	3.2873	2.2513	1.0804	2.7833
C6	2.4303	3.5496	3.6723	1.4581	2.5686		1.2107	4.4580	4.6971	2.9631	1.1101
O7	2.8239	4.1307	4.5727	2.3705	3.6588	1.2107		4.8567	5.6401	4.1603	2.0301
H8	2.0582	1.0788	2.2405	3.1679	3.2873	4.4580	4.8567		2.7411	4.3234	5.3129
H9	3.2714	2.1855	1.0791	3.2826	2.2513	4.6971	5.6401	2.7411		2.7443	5.0335
H10	3.2732	3.2696	2.2512	2.1856	1.0804	2.9631	4.1603	4.3234	2.7443		2.7504
H11	3.3762	4.3177	4.1181	2.1499	2.7833	1.1101	2.0301	5.3129	5.0335	2.7504

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.227	O1	C2	H8	115.936
O1	C4	C5	110.031	O1	C4	C6	119.276
C2	O1	C4	106.924	C2	C3	C5	105.539
C2	C3	H9	126.631	C3	C2	H8	132.837
C3	C5	C4	106.279	C3	C5	H10	127.692
C4	C5	H10	126.029	C4	C6	O7	125.045
C4	C6	H11	112.981	C5	C3	H9	127.830
C5	C4	C6	130.693	O7	C6	H11	121.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.422
2	C	0.134
3	C	-0.190
4	C	0.245
5	C	-0.161
6	C	0.251
7	O	-0.420
8	H	0.163
9	H	0.149
10	H	0.154
11	H	0.096

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

	x	y	z	Total
	-3.939	-0.995	0.000	4.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.218	-2.715	0.000
y	-2.715	-32.867	0.000
z	0.000	0.000	-40.333

Traceless
	x	y	z
x	-6.618	-2.715	0.000
y	-2.715	8.909	0.000
z	0.000	0.000	-2.291

Polar
3z²-r²	-4.582
x²-y²	-10.352
xy	-2.715
xz	0.000
yz	0.000

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

	x	y	z
x	10.404	1.746	0.000
y	1.746	10.063	0.000
z	0.000	0.000	3.356

<r²> (average value of r²) Å²

<r²>	189.591
(<r²>)^1/2	13.769

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-343.238107
Energy at 298.15K	-343.242982
HF Energy	-343.238107
Nuclear repulsion energy	271.422078

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 wB97X-D/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'	3320	3320	0.55	156.42	0.12	0.21
2	A'	3308	3308	0.27	23.12	0.45	0.63
3	A'	3293	3293	0.92	85.57	0.74	0.85
4	A'	2966	2966	101.69	136.00	0.31	0.47
5	A'	1837	1837	256.87	92.96	0.35	0.51
6	A'	1660	1660	55.17	30.24	0.36	0.53
7	A'	1540	1540	113.30	181.39	0.31	0.47
8	A'	1475	1475	5.03	15.04	0.66	0.80
9	A'	1423	1423	13.37	19.96	0.40	0.57
10	A'	1285	1285	32.30	5.56	0.40	0.57
11	A'	1281	1281	1.26	5.22	0.35	0.52
12	A'	1211	1211	14.72	3.86	0.14	0.25
13	A'	1138	1138	23.37	14.33	0.44	0.61
14	A'	1047	1047	37.93	3.37	0.25	0.40
15	A'	984	984	7.94	5.12	0.17	0.29
16	A'	907	907	7.72	6.54	0.75	0.86
17	A'	764	764	79.03	2.83	0.67	0.80
18	A'	503	503	0.96	5.37	0.36	0.53
19	A'	207	207	6.85	0.31	0.42	0.59
20	A"	1029	1029	0.07	8.18	0.75	0.86
21	A"	924	924	1.56	1.73	0.75	0.86
22	A"	869	869	5.84	0.61	0.75	0.86
23	A"	792	792	54.66	0.97	0.75	0.86
24	A"	652	652	1.75	1.45	0.75	0.86
25	A"	618	618	10.41	0.59	0.75	0.86
26	A"	251	251	13.06	1.71	0.75	0.86
27	A"	159	159	3.50	1.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17720.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17720.5 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 wB97X-D/6-31G**

A	B	C
0.27515	0.06862	0.05492

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.252	-0.254
C2	1.100	-1.591
C3	-0.220	-1.933
C4	0.000	0.286
C5	-0.939	-0.706
C6	-0.103	1.740
O7	-1.162	2.331
H8	2.009	-2.170
H9	-0.622	-2.934
H10	-2.008	-0.555
H11	0.871	2.271

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3447	2.2317	1.3632	2.2366	2.4108	3.5366	2.0604	3.2696	3.2730	2.5540
C2	1.3447		1.3630	2.1749	2.2221	3.5411	4.5267	1.0787	2.1839	3.2752	3.8683
C3	2.2317	1.3630		2.2293	1.4216	3.6746	4.3661	2.2415	1.0793	2.2570	4.3426
C4	1.3632	2.1749	2.2293		1.3661	1.4579	2.3518	3.1734	3.2794	2.1766	2.1676
C5	2.2366	2.2221	1.4216	1.3661		2.5855	3.0452	3.2917	2.2501	1.0793	3.4841
C6	2.4108	3.5411	3.6746	1.4579	2.5855		1.2127	4.4444	4.7030	2.9829	1.1085
O7	3.5366	4.5267	4.3661	2.3518	3.0452	1.2127		5.5060	5.2923	3.0072	2.0333
H8	2.0604	1.0787	2.2415	3.1734	3.2917	4.4444	5.5060		2.7398	4.3294	4.5850
H9	3.2696	2.1839	1.0793	3.2794	2.2501	4.7030	5.2923	2.7398		2.7530	5.4147
H10	3.2730	3.2752	2.2570	2.1766	1.0793	2.9829	3.0072	4.3294	2.7530		4.0337
H11	2.5540	3.8683	4.3426	2.1676	3.4841	1.1085	2.0333	4.5850	5.4147	4.0337

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.017	O1	C2	H8	116.039
O1	C4	C5	110.070	O1	C4	C6	117.384
C2	O1	C4	106.867	C2	C3	C5	105.862
C2	C3	H9	126.423	C3	C2	H8	132.944
C3	C5	C4	106.184	C3	C5	H10	128.450
C4	C5	H10	125.366	C4	C6	O7	123.173
C4	C6	H11	114.575	C5	C3	H9	127.714
C5	C4	C6	132.547	O7	C6	H11	122.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.443
2	C	0.129
3	C	-0.189
4	C	0.234
5	C	-0.142
6	C	0.247
7	O	-0.424
8	H	0.161
9	H	0.149
10	H	0.169
11	H	0.108

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

	x	y	z	Total
	1.527	-3.092	0.000	3.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.023	3.887	0.000
y	3.887	-38.927	0.000
z	0.000	0.000	-40.302

Traceless
	x	y	z
x	1.592	3.887	0.000
y	3.887	0.235	0.000
z	0.000	0.000	-1.827

Polar
3z²-r²	-3.653
x²-y²	0.904
xy	3.887
xz	0.000
yz	0.000

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

	x	y	z
x	8.634	-1.046	0.000
y	-1.046	11.754	0.000
z	0.000	0.000	3.355

<r²> (average value of r²) Å²

<r²>	191.852
(<r²>)^1/2	13.851

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/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: wB97X-D/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)