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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-230.520021
Energy at 298.15K-230.527172
HF Energy-229.785084
Nuclear repulsion energy174.043213
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 MP3=FULL/6-31G*
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 3292 3089 7.39      
2 A1 3071 2882 9.69      
3 A1 1750 1642 0.44      
4 A1 1596 1497 0.27      
5 A1 1449 1360 5.70      
6 A1 1159 1087 1.35      
7 A1 1030 967 9.13      
8 A1 955 896 16.13      
9 A1 771 723 7.83      
10 A2 3098 2907 0.00      
11 A2 1260 1182 0.00      
12 A2 1100 1033 0.00      
13 A2 943 885 0.00      
14 A2 380 357 0.00      
15 B1 3101 2910 97.69      
16 B1 1214 1140 2.31      
17 B1 1070 1004 20.19      
18 B1 691 648 33.19      
19 B1 82 77 9.01      
20 B2 3269 3067 1.97      
21 B2 3067 2878 116.18      
22 B2 1585 1487 3.09      
23 B2 1422 1334 1.02      
24 B2 1371 1287 0.50      
25 B2 1191 1117 106.10      
26 B2 960 901 0.20      
27 B2 827 776 2.00      

Unscaled Zero Point Vibrational Energy (zpe) 20852.6 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 19566.0 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 MP3=FULL/6-31G*
ABC
0.26752 0.26355 0.13975

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.185
C2 0.000 1.171 0.374
C3 0.000 0.666 -1.045
C4 0.000 -0.666 -1.045
C5 0.000 -1.171 0.374
H6 0.887 1.781 0.598
H7 -0.887 1.781 0.598
H8 -0.887 -1.781 0.598
H9 0.887 -1.781 0.598
H10 0.000 1.320 -1.911
H11 0.000 -1.320 -1.911

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.42412.32752.32751.42412.07422.07422.07422.07423.36533.3653
C21.42411.50692.32132.34181.09961.09963.09023.09022.29003.3801
C32.32751.50691.33132.32132.17532.17533.07793.07791.08482.1657
C42.32752.32131.33131.50693.07793.07792.17532.17532.16571.0848
C51.42412.34182.32131.50693.09023.09021.09961.09963.38012.2900
H62.07421.09962.17533.07793.09021.77423.97903.56162.70094.0860
H72.07421.09962.17533.07793.09021.77423.56163.97902.70094.0860
H82.07423.09023.07792.17531.09963.97903.56161.77424.08602.7009
H92.07423.09023.07792.17531.09963.56163.97901.77424.08602.7009
H103.36532.29001.08482.16573.38012.70092.70094.08604.08602.6393
H113.36533.38012.16571.08482.29004.08604.08602.70092.70092.6393

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 105.105 O1 C2 H6 109.883
O1 C2 H7 109.883 O1 C5 C4 105.105
O1 C5 H8 109.883 O1 C5 H9 109.883
C2 O1 C5 110.610 C2 C3 C4 109.590
C2 C3 H10 123.331 C3 C2 H6 112.202
C3 C2 H7 112.202 C3 C4 C5 109.590
C3 C4 H11 127.079 C4 C3 H10 127.079
C4 C5 H8 112.202 C4 C5 H9 112.202
C5 C4 H11 123.331 H6 C2 H7 107.562
H8 C5 H9 107.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability