return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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

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=FULL/6-31+G**
 hartrees
Energy at 0K-230.554245
Energy at 298.15K-230.561244
HF Energy-229.801587
Nuclear repulsion energy173.855700
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/6-31+G**
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' 3313 3112 6.31      
2 A' 3146 2955 56.23      
3 A' 3091 2904 15.45      
4 A' 1692 1589 0.07      
5 A' 1575 1479 1.11      
6 A' 1422 1336 6.66      
7 A' 1191 1118 2.96      
8 A' 1140 1070 1.15      
9 A' 1053 989 21.93      
10 A' 1020 958 8.70      
11 A' 917 862 23.87      
12 A' 753 707 7.07      
13 A' 675 634 45.92      
14 A' 23 21 12.45      
15 A" 3290 3090 2.01      
16 A" 3144 2953 9.78      
17 A" 3090 2902 110.55      
18 A" 1566 1471 2.04      
19 A" 1406 1320 2.86      
20 A" 1358 1275 0.02      
21 A" 1240 1165 0.44      
22 A" 1139 1070 98.76      
23 A" 1083 1017 0.43      
24 A" 953 896 0.23      
25 A" 932 876 0.02      
26 A" 811 762 1.91      
27 A" 375 352 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 20698.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 19440.4 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/6-31+G**
ABC
0.26590 0.26383 0.13947

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.067 -1.188 0.000
C2 -0.013 -0.368 1.178
C3 -0.013 1.042 0.669
C4 -0.013 1.042 -0.669
C5 -0.013 -0.368 -1.178
H6 0.843 -0.590 1.818
H7 -0.928 -0.609 1.730
H8 -0.928 -0.609 -1.730
H9 0.843 -0.590 -1.818
H10 -0.023 1.910 1.311
H11 -0.023 1.910 -1.311

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.43742.32942.32941.43742.06522.07782.07782.06523.36513.3651
C21.43741.49892.32322.35561.09201.09473.05743.12382.28173.3739
C32.32941.49891.33762.32322.17182.16473.05183.09531.07982.1619
C42.32942.32321.33761.49893.09533.05182.16472.17182.16191.0798
C51.43742.35562.32321.49893.12383.05741.09471.09203.37392.2817
H62.06521.09202.17183.09533.12381.77263.96523.63642.69354.0977
H72.07781.09472.16473.05183.05741.77263.45953.96522.70864.0508
H82.07783.05743.05182.16471.09473.96523.45951.77264.05082.7086
H92.06523.12383.09532.17181.09203.63643.96521.77264.09772.6935
H103.36512.28171.07982.16193.37392.69352.70864.05084.09772.6224
H113.36513.37392.16191.07982.28174.09774.05082.70862.69352.6224

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 104.973 O1 C2 H6 108.697
O1 C2 H7 109.544 O1 C5 C4 104.973
O1 C5 H8 109.544 O1 C5 H9 108.697
C2 O1 C5 110.043 C2 C3 C4 109.852
C2 C3 H10 123.639 C3 C2 H6 112.972
C3 C2 H7 112.222 C3 C4 C5 109.852
C3 C4 H11 126.506 C4 C3 H10 126.506
C4 C5 H8 112.222 C4 C5 H9 112.972
C5 C4 H11 123.639 H6 C2 H7 108.319
H8 C5 H9 108.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability