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All results from a given calculation for C4H6O (Furan, 2,5-dihydro-)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-229.834367
Energy at 298.15K-229.841813
Nuclear repulsion energy175.700555
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3386 3062 15.24      
2 A1 3182 2878 20.19      
3 A1 1840 1664 0.07      
4 A1 1676 1516 0.40      
5 A1 1548 1400 13.30      
6 A1 1214 1098 0.98      
7 A1 1055 954 24.33      
8 A1 1014 917 16.05      
9 A1 813 735 8.01      
10 A2 3198 2893 0.00      
11 A2 1343 1215 0.00      
12 A2 1173 1061 0.00      
13 A2 1060 959 0.00      
14 A2 420 380 0.00      
15 B1 3202 2896 153.84      
16 B1 1311 1185 0.68      
17 B1 1141 1032 34.22      
18 B1 754 682 39.52      
19 B1 129 116 10.26      
20 B2 3360 3038 9.58      
21 B2 3176 2872 184.09      
22 B2 1664 1505 4.01      
23 B2 1510 1366 3.19      
24 B2 1454 1315 0.06      
25 B2 1265 1144 139.57      
26 B2 982 888 0.01      
27 B2 880 796 1.98      

Unscaled Zero Point Vibrational Energy (zpe) 21874.3 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 19783.1 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/6-311G*
ABC
0.27325 0.26742 0.14224

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.169
C2 0.000 1.161 0.376
C3 0.000 0.656 -1.040
C4 0.000 -0.656 -1.040
C5 0.000 -1.161 0.376
H6 0.878 1.760 0.603
H7 -0.878 1.760 0.603
H8 -0.878 -1.760 0.603
H9 0.878 -1.760 0.603
H10 0.000 1.302 -1.898
H11 0.000 -1.302 -1.898

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.40592.30482.30481.40592.04672.04672.04672.04673.33253.3325
C21.40591.50352.30392.32171.08691.08693.05843.05842.27903.3525
C32.30481.50351.31272.30392.16542.16543.05123.05121.07402.1382
C42.30482.30391.31271.50353.05123.05122.16542.16542.13821.0740
C51.40592.32172.30391.50353.05843.05841.08691.08693.35252.2790
H62.04671.08692.16543.05123.05841.75603.93373.52002.69034.0502
H72.04671.08692.16543.05123.05841.75603.52003.93372.69034.0502
H82.04673.05843.05122.16541.08693.93373.52001.75604.05022.6903
H92.04673.05843.05122.16541.08693.52003.93371.75604.05022.6903
H103.33252.27901.07402.13823.35252.69032.69034.05024.05022.6040
H113.33253.35252.13821.07402.27904.05024.05022.69032.69032.6040

picture of Furan, 2,5-dihydro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 104.731 O1 C2 H6 109.721
O1 C2 H7 109.721 O1 C5 C4 104.731
O1 C5 H8 109.721 O1 C5 H9 109.721
C2 O1 C5 111.323 C2 C3 C4 109.607
C2 C3 H10 123.438 C3 C2 H6 112.433
C3 C2 H7 112.433 C3 C4 C5 109.607
C3 C4 H11 126.955 C4 C3 H10 126.955
C4 C5 H8 112.433 C4 C5 H9 112.433
C5 C4 H11 123.438 H6 C2 H7 107.766
H8 C5 H9 107.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.470      
2 C -0.110      
3 C -0.271      
4 C -0.271      
5 C -0.110      
6 H 0.198      
7 H 0.198      
8 H 0.198      
9 H 0.198      
10 H 0.221      
11 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.855 1.855
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.301 0.000 0.000
y 0.000 -25.819 0.000
z 0.000 0.000 -32.440
Traceless
 xyz
x -2.172 0.000 0.000
y 0.000 6.051 0.000
z 0.000 0.000 -3.880
Polar
3z2-r2-7.759
x2-y2-5.482
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.489 0.000 0.000
y 0.000 8.307 0.000
z 0.000 0.000 5.670


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000