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: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-230.515724
Energy at 298.15K-230.522820
HF Energy-229.794867
Nuclear repulsion energy173.980395
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 MP2/6-31G**
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 3320 3109 6.81      
2 A1 3088 2892 8.93      
3 A1 1707 1598 0.17      
4 A1 1590 1489 0.16      
5 A1 1435 1344 7.65      
6 A1 1146 1073 1.17      
7 A1 1026 961 7.34      
8 A1 932 873 15.59      
9 A1 759 711 7.57      
10 A2 3125 2927 0.00      
11 A2 1250 1171 0.00      
12 A2 1092 1022 0.00      
13 A2 938 878 0.00      
14 A2 372 348 0.00      
15 B1 3128 2929 99.70      
16 B1 1197 1121 3.27      
17 B1 1062 994 17.89      
18 B1 684 641 28.67      
19 B1 66 62 8.21      
20 B2 3296 3087 1.54      
21 B2 3083 2887 128.91      
22 B2 1578 1478 6.24      
23 B2 1411 1321 0.98      
24 B2 1360 1274 0.33      
25 B2 1155 1081 100.65      
26 B2 958 897 0.71      
27 B2 814 762 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 20784.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 19464.5 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 MP2/6-31G**
ABC
0.26688 0.26375 0.13958

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.191
C2 0.000 1.174 0.369
C3 0.000 0.668 -1.042
C4 0.000 -0.668 -1.042
C5 0.000 -1.174 0.369
H6 0.884 1.779 0.595
H7 -0.884 1.779 0.595
H8 -0.884 -1.779 0.595
H9 0.884 -1.779 0.595
H10 0.000 1.312 -1.909
H11 0.000 -1.312 -1.909

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.43322.33092.33091.43322.07462.07462.07462.07463.36613.3661
C21.43321.49902.32012.34771.09551.09553.09123.09122.28173.3717
C32.33091.49901.33572.32012.16752.16753.07433.07431.08002.1616
C42.33092.32011.33571.49903.07433.07432.16752.16752.16161.0800
C51.43322.34772.32011.49903.09123.09121.09551.09553.37172.2817
H62.07461.09552.16753.07433.09121.76903.97423.55882.69604.0755
H72.07461.09552.16753.07433.09121.76903.55883.97422.69604.0755
H82.07463.09123.07432.16751.09553.97423.55881.76904.07552.6960
H92.07463.09123.07432.16751.09553.55883.97421.76904.07552.6960
H103.36612.28171.08002.16163.37172.69602.69604.07554.07552.6248
H113.36613.37172.16161.08002.28174.07554.07552.69602.69602.6248

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 105.278 O1 C2 H6 109.533
O1 C2 H7 109.533 O1 C5 C4 105.278
O1 C5 H8 109.533 O1 C5 H9 109.533
C2 O1 C5 109.985 C2 C3 C4 109.729
C2 C3 H10 123.627 C3 C2 H6 112.388
C3 C2 H7 112.388 C3 C4 C5 109.729
C3 C4 H11 126.644 C4 C3 H10 126.644
C4 C5 H8 112.388 C4 C5 H9 112.388
C5 C4 H11 123.627 H6 C2 H7 107.681
H8 C5 H9 107.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability