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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-230.545341
Energy at 298.15K-230.552654
HF Energy-229.797114
Nuclear repulsion energy174.641060
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 3349 3129 5.55      
2 A 3321 3103 2.82      
3 A 3229 3017 30.25      
4 A 3192 2983 19.31      
5 A 3131 2925 44.40      
6 A 3123 2918 34.15      
7 A 1701 1590 42.46      
8 A 1572 1469 0.25      
9 A 1550 1449 0.24      
10 A 1444 1350 2.79      
11 A 1372 1282 4.22      
12 A 1341 1253 5.58      
13 A 1275 1191 13.04      
14 A 1243 1161 14.09      
15 A 1191 1113 46.47      
16 A 1122 1049 34.66      
17 A 1102 1030 20.61      
18 A 1041 973 4.91      
19 A 974 910 10.11      
20 A 970 907 33.22      
21 A 908 848 3.82      
22 A 876 819 7.68      
23 A 844 789 7.06      
24 A 733 685 31.97      
25 A 669 625 1.01      
26 A 454 424 22.01      
27 A 169 158 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 20947.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19573.1 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
0.27237 0.26044 0.14183

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 0.875 2.139 0.135
C2 0.477 1.141 0.076
H3 2.267 -0.128 0.033
C4 1.199 0.017 0.013
O5 0.468 -1.138 -0.115
H6 -1.321 1.022 -1.112
H7 -1.645 1.252 0.604
C8 -0.973 0.773 -0.107
H9 -1.538 -1.328 -0.539
H10 -1.145 -0.985 1.161
C11 -0.908 -0.742 0.124

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.07592.66202.15013.31142.76162.71202.31054.27773.85913.3880
C21.07592.19431.33732.28682.15872.18921.50713.24602.88582.3380
H32.66202.19431.07812.06833.93804.18683.36564.03053.69383.2351
C42.15011.33731.07811.37242.93683.15582.30263.09882.79522.2420
O53.31142.28682.06831.37242.97643.26962.39332.05902.06171.4517
H62.76162.15873.93802.93682.97641.76091.09242.42853.03742.1924
H72.71202.18924.18683.15583.26961.76091.08872.82412.35942.1790
C82.31051.50713.36562.30262.39331.09241.08872.21872.17471.5337
H94.27773.24604.03053.09882.05902.42852.82412.21871.77841.0861
H103.85912.88583.69382.79522.06173.03742.35942.17471.77841.0916
C113.38802.33803.23512.24201.45172.19242.17901.53371.08611.0916

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 125.643 H1 C2 C8 126.073
C2 C4 H3 130.280 C2 C4 O5 115.110
C2 C8 H6 111.284 C2 C8 H7 114.022
C2 C8 C11 100.504 H3 C4 O5 114.605
C4 C2 C8 107.950 C4 O5 C11 105.066
O5 C11 C8 106.547 O5 C11 H9 107.581
O5 C11 H10 107.474 H6 C8 H7 107.672
H6 C8 C11 112.107 H7 C8 C11 111.251
C8 C11 H9 114.673 C8 C11 H10 110.737
H9 C11 H10 109.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability