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/6-311G**

	hartrees
Energy at 0K	-343.316188
Energy at 298.15K	-343.321106
HF Energy	-343.316188
Nuclear repulsion energy	272.673545

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/6-311G**

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'	3296	3153	0.13	142.22	0.14	0.25
2	A'	3276	3133	0.12	51.39	0.42	0.59
3	A'	3264	3122	1.38	76.24	0.67	0.80
4	A'	2921	2794	111.33	142.61	0.31	0.47
5	A'	1832	1753	341.95	128.48	0.34	0.51
6	A'	1638	1567	9.23	16.15	0.41	0.58
7	A'	1535	1468	47.48	109.66	0.30	0.46
8	A'	1452	1389	42.43	48.87	0.39	0.57
9	A'	1410	1348	0.85	14.68	0.11	0.20
10	A'	1321	1263	50.89	7.89	0.40	0.58
11	A'	1259	1204	4.07	11.52	0.46	0.63
12	A'	1214	1162	10.53	4.34	0.14	0.24
13	A'	1125	1076	11.69	11.75	0.41	0.58
14	A'	1045	999	43.79	6.00	0.36	0.53
15	A'	967	925	18.41	4.44	0.11	0.20
16	A'	911	872	9.87	7.96	0.72	0.84
17	A'	775	742	72.79	1.54	0.75	0.86
18	A'	505	483	1.01	6.54	0.31	0.48
19	A'	202	193	5.79	1.00	0.67	0.80
20	A"	1027	982	0.01	4.30	0.75	0.86
21	A"	921	881	1.21	1.05	0.75	0.86
22	A"	868	830	5.22	0.18	0.75	0.86
23	A"	792	758	69.70	0.08	0.75	0.86
24	A"	667	638	1.01	2.37	0.75	0.86
25	A"	618	591	8.89	0.22	0.75	0.86
26	A"	293	280	14.12	0.60	0.75	0.86
27	A"	135	129	1.52	1.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17633.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 16866.3 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 wB97X-D/6-311G**

A	B	C
0.27495	0.07040	0.05605

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.896
C2	-0.543	-1.735
C3	-1.720	-1.054
C4	0.000	0.362
C5	-1.364	0.322
C6	0.913	1.500
O7	2.114	1.426
H8	-0.304	-2.786
H9	-2.710	-1.481
H10	-2.025	1.175
H11	0.384	2.476

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3416	2.2297	1.3552	2.2296	2.4306	2.8260	2.0551	3.2666	3.2683	3.3736
C2	1.3416		1.3598	2.1665	2.2145	3.5477	4.1298	1.0776	2.1818	3.2653	4.3114
C3	2.2297	1.3598		2.2287	1.4214	3.6690	4.5671	2.2369	1.0778	2.2497	4.1096
C4	1.3552	2.1665	2.2287		1.3648	1.4589	2.3668	3.1626	3.2778	2.1821	2.1479
C5	2.2296	2.2145	1.4214	1.3648		2.5643	3.6497	3.2832	2.2499	1.0791	2.7740
C6	2.4306	3.5477	3.6690	1.4589	2.5643		1.2033	4.4551	4.6922	2.9565	1.1101
O7	2.8260	4.1298	4.5671	2.3668	3.6497	1.2033		4.8567	5.6328	4.1472	2.0239
H8	2.0551	1.0776	2.2369	3.1626	3.2832	4.4551	4.8567		2.7370	4.3181	5.3061
H9	3.2666	2.1818	1.0778	3.2778	2.2499	4.6922	5.6328	2.7370		2.7427	5.0229
H10	3.2683	3.2653	2.2497	2.1821	1.0791	2.9565	4.1472	4.3181	2.7427		2.7379
H11	3.3736	4.3114	4.1096	2.1479	2.7740	1.1101	2.0239	5.3061	5.0229	2.7379

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.252	O1	C2	H8	115.889
O1	C4	C5	110.105	O1	C4	C6	119.430
C2	O1	C4	106.904	C2	C3	C5	105.516
C2	C3	H9	126.639	C3	C2	H8	132.859
C3	C5	C4	106.222	C3	C5	H10	127.706
C4	C5	H10	126.071	C4	C6	O7	125.239
C4	C6	H11	112.752	C5	C3	H9	127.844
C5	C4	C6	130.464	O7	C6	H11	122.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.215
2	C	0.078
3	C	-0.185
4	C	0.085
5	C	-0.140
6	C	0.194
7	O	-0.290
8	H	0.135
9	H	0.128
10	H	0.130
11	H	0.081

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

	x	y	z	Total
	-3.889	-1.000	0.000	4.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.681	-2.828	0.000
y	-2.828	-33.314	0.000
z	0.000	0.000	-41.004

Traceless
	x	y	z
x	-6.522	-2.828	0.000
y	-2.828	9.029	0.000
z	0.000	0.000	-2.507

Polar
3z²-r²	-5.013
x²-y²	-10.367
xy	-2.828
xz	0.000
yz	0.000

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

	x	y	z
x	10.656	1.733	0.000
y	1.733	10.341	0.000
z	0.000	0.000	4.047

<r²> (average value of r²) Å²

<r²>	189.539
(<r²>)^1/2	13.767

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-343.318098
Energy at 298.15K	-343.323010
HF Energy	-343.318098
Nuclear repulsion energy	271.862255

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/6-311G**

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'	3296	3153	0.27	152.46	0.14	0.25
2	A'	3284	3141	0.46	26.06	0.39	0.56
3	A'	3269	3127	0.89	82.75	0.73	0.84
4	A'	2945	2817	101.97	154.05	0.31	0.47
5	A'	1823	1744	281.25	92.49	0.36	0.53
6	A'	1645	1573	59.39	36.96	0.36	0.53
7	A'	1527	1460	109.83	189.07	0.29	0.45
8	A'	1463	1399	5.93	13.78	0.67	0.80
9	A'	1410	1349	12.61	22.55	0.38	0.55
10	A'	1275	1219	31.62	5.37	0.40	0.57
11	A'	1263	1208	1.98	4.03	0.37	0.54
12	A'	1200	1147	17.37	5.92	0.16	0.27
13	A'	1130	1081	26.06	14.91	0.41	0.58
14	A'	1039	994	40.94	4.73	0.33	0.49
15	A'	980	937	7.24	4.51	0.16	0.28
16	A'	911	871	7.10	6.93	0.75	0.86
17	A'	765	732	81.26	2.73	0.71	0.83
18	A'	502	480	0.94	5.26	0.37	0.54
19	A'	209	200	7.12	0.36	0.40	0.58
20	A"	1035	990	0.01	5.70	0.75	0.86
21	A"	928	888	1.74	1.31	0.75	0.86
22	A"	876	838	6.01	0.04	0.75	0.86
23	A"	792	757	65.30	0.20	0.75	0.86
24	A"	657	629	0.57	1.09	0.75	0.86
25	A"	619	592	12.56	0.44	0.75	0.86
26	A"	255	244	14.92	1.71	0.75	0.86
27	A"	158	151	3.03	1.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17627.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 16860.6 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 wB97X-D/6-311G**

A	B	C
0.27643	0.06875	0.05506

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.248	-0.258
C2	1.094	-1.592
C3	-0.224	-1.930
C4	0.000	0.284
C5	-0.940	-0.703
C6	-0.101	1.740
O7	-1.151	2.332
H8	2.002	-2.172
H9	-0.627	-2.930
H10	-2.007	-0.548
H11	0.875	2.266

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3427	2.2276	1.3611	2.2327	2.4105	3.5304	2.0573	3.2642	3.2677	2.5515
C2	1.3427		1.3602	2.1719	2.2194	3.5392	4.5205	1.0775	2.1801	3.2715	3.8640
C3	2.2276	1.3602		2.2258	1.4210	3.6718	4.3617	2.2383	1.0780	2.2560	4.3374
C4	1.3611	2.1719	2.2258		1.3629	1.4587	2.3488	3.1690	3.2746	2.1724	2.1659
C5	2.2327	2.2194	1.4210	1.3629		2.5824	3.0420	3.2880	2.2485	1.0781	3.4792
C6	2.4105	3.5392	3.6718	1.4587	2.5824		1.2056	4.4412	4.6987	2.9775	1.1083
O7	3.5304	4.5205	4.3617	2.3488	3.0420	1.2056		5.4980	5.2874	3.0043	2.0265
H8	2.0573	1.0775	2.2383	3.1690	3.2880	4.4412	5.4980		2.7360	4.3249	4.5793
H9	3.2642	2.1801	1.0780	3.2746	2.2485	4.6987	5.2874	2.7360		2.7520	5.4082
H10	3.2677	3.2715	2.2560	2.1724	1.0781	2.9775	3.0043	4.3249	2.7520		4.0273
H11	2.5515	3.8640	4.3374	2.1659	3.4792	1.1083	2.0265	4.5793	5.4082	4.0273

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.003	O1	C2	H8	116.005
O1	C4	C5	110.097	O1	C4	C6	117.454
C2	O1	C4	106.889	C2	C3	C5	105.861
C2	C3	H9	126.411	C3	C2	H8	132.992
C3	C5	C4	106.150	C3	C5	H10	128.516
C4	C5	H10	125.333	C4	C6	O7	123.387
C4	C6	H11	114.388	C5	C3	H9	127.728
C5	C4	C6	132.450	O7	C6	H11	122.225

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.238
2	C	0.075
3	C	-0.183
4	C	0.071
5	C	-0.110
6	C	0.188
7	O	-0.296
8	H	0.134
9	H	0.128
10	H	0.137
11	H	0.094

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

	x	y	z	Total
	1.544	-3.043	0.000	3.413
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.451	3.941	0.000
y	3.941	-39.396	0.000
z	0.000	0.000	-40.973

Traceless
	x	y	z
x	1.733	3.941	0.000
y	3.941	0.317	0.000
z	0.000	0.000	-2.050

Polar
3z²-r²	-4.099
x²-y²	0.944
xy	3.941
xz	0.000
yz	0.000

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

	x	y	z
x	8.931	-1.017	0.000
y	-1.017	12.013	0.000
z	0.000	0.000	4.022

<r²> (average value of r²) Å²

<r²>	191.763
(<r²>)^1/2	13.848

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)