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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-228.977187
Energy at 298.15K-228.984301
HF Energy-228.505132
Nuclear repulsion energy170.481420
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 MP2/3-21G
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 3269 3120 5.78      
2 A1 3075 2935 9.18      
3 A1 1658 1583 0.57      
4 A1 1623 1549 0.00      
5 A1 1391 1327 0.10      
6 A1 1176 1122 1.40      
7 A1 961 917 7.27      
8 A1 848 809 6.63      
9 A1 730 697 5.59      
10 A2 3107 2966 0.00      
11 A2 1230 1174 0.00      
12 A2 1109 1059 0.00      
13 A2 949 906 0.00      
14 A2 382 364 0.00      
15 B1 3112 2970 86.50      
16 B1 1188 1134 9.63      
17 B1 1056 1008 12.29      
18 B1 696 665 41.29      
19 B1 101 97 10.56      
20 B2 3240 3093 1.45      
21 B2 3071 2931 85.91      
22 B2 1614 1541 4.40      
23 B2 1391 1328 5.31      
24 B2 1353 1291 1.06      
25 B2 1051 1003 66.55      
26 B2 898 857 0.22      
27 B2 810 773 2.69      

Unscaled Zero Point Vibrational Energy (zpe) 20544.2 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 19609.5 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 MP2/3-21G
ABC
0.25628 0.25216 0.13358

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.237
C2 0.000 1.209 0.367
C3 0.000 0.670 -1.062
C4 0.000 -0.670 -1.062
C5 0.000 -1.209 0.367
H6 0.893 1.809 0.579
H7 -0.893 1.809 0.579
H8 -0.893 -1.809 0.579
H9 0.893 -1.809 0.579
H10 0.000 1.316 -1.932
H11 0.000 -1.316 -1.932

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.48992.39522.39521.48992.12192.12192.12192.12193.43113.4311
C21.48991.52762.36132.41871.09641.09643.15453.15452.30083.4148
C32.39521.52761.34052.36132.18802.18803.10423.10421.08282.1682
C42.39522.36131.34051.52763.10423.10422.18802.18802.16821.0828
C51.48992.41872.36131.52763.15453.15451.09641.09643.41482.3008
H62.12191.09642.18803.10423.15451.78694.03443.61712.70964.1065
H72.12191.09642.18803.10423.15451.78693.61714.03442.70964.1065
H82.12193.15453.10422.18801.09644.03443.61711.78694.10652.7096
H92.12193.15453.10422.18801.09643.61714.03441.78694.10652.7096
H103.43112.30081.08282.16823.41482.70962.70964.10654.10652.6323
H113.43113.41482.16821.08282.30084.10654.10652.70962.70962.6323

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 105.072 O1 C2 H6 109.313
O1 C2 H7 109.313 O1 C5 C4 105.072
O1 C5 H8 109.313 O1 C5 H9 109.313
C2 O1 C5 108.523 C2 C3 C4 110.667
C2 C3 H10 122.713 C3 C2 H6 111.942
C3 C2 H7 111.942 C3 C4 C5 110.667
C3 C4 H11 126.620 C4 C3 H10 126.620
C4 C5 H8 111.942 C4 C5 H9 111.942
C5 C4 H11 122.713 H6 C2 H7 109.147
H8 C5 H9 109.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability