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All results from a given calculation for C4H6O (Furan, 2,3-dihydro-)

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-230.496450
Energy at 298.15K-230.503737
HF Energy-229.786827
Nuclear repulsion energy174.397152
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=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 A 3317 3125 5.57      
2 A 3291 3101 2.16      
3 A 3203 3018 27.70      
4 A 3161 2978 18.93      
5 A 3109 2929 41.08      
6 A 3097 2918 30.74      
7 A 1699 1600 40.89      
8 A 1575 1484 0.30      
9 A 1554 1465 0.36      
10 A 1442 1358 2.46      
11 A 1369 1290 4.37      
12 A 1342 1264 6.46      
13 A 1275 1202 14.38      
14 A 1245 1173 13.34      
15 A 1193 1124 48.93      
16 A 1124 1059 28.39      
17 A 1105 1041 26.14      
18 A 1042 982 4.76      
19 A 974 917 10.60      
20 A 970 914 34.64      
21 A 897 845 4.91      
22 A 877 826 7.53      
23 A 844 795 6.86      
24 A 728 686 34.46      
25 A 671 632 1.49      
26 A 453 427 23.91      
27 A 164 155 2.07      

Unscaled Zero Point Vibrational Energy (zpe) 20859.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19653.9 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 MP2=FULL/6-31G*
ABC
0.27172 0.25982 0.14146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.863 2.150 0.133
C2 0.471 1.144 0.074
H3 2.273 -0.119 0.034
C4 1.199 0.024 0.013
O5 0.476 -1.136 -0.113
H6 -1.335 1.021 -1.111
H7 -1.652 1.246 0.613
C8 -0.979 0.769 -0.104
H9 -1.529 -1.340 -0.549
H10 -1.145 -1.001 1.161
C11 -0.905 -0.748 0.121

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.08132.67302.15593.31752.76652.71562.31444.28633.87503.3952
C21.08132.20031.33722.28722.16402.19321.50843.25022.89682.3405
H32.67302.20031.08312.07023.95264.19573.37314.03583.70503.2412
C42.15591.33721.08311.37272.94603.15982.30473.10202.80392.2446
O53.31752.28722.07021.37272.98723.27502.39592.06192.06521.4533
H62.76652.16403.95262.94602.98721.76791.09732.43503.04712.1984
H72.71562.19324.19573.15983.27501.76791.09392.83832.36762.1853
C82.31441.50843.37312.30472.39591.09731.09392.22472.18161.5352
H94.28633.25024.03583.10202.06192.43502.83832.22471.78521.0907
H103.87502.89683.70502.80392.06523.04712.36762.18161.78521.0959
C113.39522.34053.24122.24461.45332.19842.18531.53521.09071.0959

picture of Furan, 2,3-dihydro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.777 H1 C2 C8 125.886
C2 C4 H3 130.467 C2 C4 O5 115.129
C2 C8 H6 111.325 C2 C8 H7 113.923
C2 C8 C11 100.523 H3 C4 O5 114.399
C4 C2 C8 108.025 C4 O5 C11 105.135
O5 C11 C8 106.551 O5 C11 H9 107.423
O5 C11 H10 107.385 H6 C8 H7 107.569
H6 C8 C11 112.178 H7 C8 C11 111.337
C8 C11 H9 114.759 C8 C11 H10 110.916
H9 C11 H10 109.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability