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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-230.180409
Energy at 298.15K-230.187374
HF Energy-229.715737
Nuclear repulsion energy169.101322
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/SDD
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 3291 3177 11.49      
2 A 3245 3133 0.94      
3 A 3161 3052 42.90      
4 A 3100 2993 17.98      
5 A 3083 2976 57.70      
6 A 3046 2941 40.22      
7 A 1604 1548 33.92      
8 A 1550 1497 1.88      
9 A 1534 1481 0.88      
10 A 1381 1333 1.46      
11 A 1328 1282 22.52      
12 A 1304 1259 0.89      
13 A 1253 1209 0.65      
14 A 1178 1137 2.74      
15 A 1151 1111 25.91      
16 A 1095 1057 1.03      
17 A 1021 986 60.97      
18 A 993 958 15.35      
19 A 913 882 29.67      
20 A 866 836 5.64      
21 A 852 823 0.05      
22 A 845 816 32.68      
23 A 816 788 1.44      
24 A 717 692 62.05      
25 A 675 651 4.60      
26 A 444 429 27.52      
27 A 47 46 3.73      

Unscaled Zero Point Vibrational Energy (zpe) 20247.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 19544.8 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/SDD
ABC
0.25354 0.24574 0.13114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.067 2.107 0.001
C2 0.597 1.125 0.000
H3 2.312 -0.314 -0.000
C4 1.252 -0.073 0.000
O5 0.398 -1.219 -0.001
H6 -1.413 1.320 -0.897
H7 -1.414 1.321 0.895
C8 -0.932 0.888 -0.001
H9 -1.513 -1.094 -0.904
H10 -1.511 -1.093 0.907
C11 -1.034 -0.689 0.001

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.08902.72172.18733.39232.75252.75152.34194.20974.20763.4972
C21.08902.23861.36502.35202.20912.20911.54723.19223.19082.4389
H32.72172.23861.08722.11714.16504.16583.45974.00704.00573.3673
C42.18731.36501.08721.42923.13763.13812.38613.08293.08162.3677
O53.39232.35202.11711.42923.24483.24592.49182.11762.11771.5275
H62.75252.20914.16503.13763.24481.79141.10482.41603.01362.2322
H72.75152.20914.16583.13813.24591.79141.10493.01272.41552.2320
C82.34191.54723.45972.38612.49181.10481.10492.25402.25391.5798
H94.20973.19224.00703.08292.11762.41603.01272.25401.81051.1006
H104.20763.19084.00573.08162.11773.01362.41552.25391.81051.1007
C113.49722.43893.36732.36771.52752.23222.23201.57981.10061.1007

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 125.704 H1 C2 C8 124.414
C2 C4 H3 131.491 C2 C4 O5 114.636
C2 C8 H6 111.730 C2 C8 H7 111.726
C2 C8 C11 102.505 H3 C4 O5 113.873
C4 C2 C8 109.882 C4 O5 C11 106.362
O5 C11 C8 106.616 O5 C11 H9 106.220
O5 C11 H10 106.229 H6 C8 H7 108.331
H6 C8 C11 111.272 H7 C8 C11 111.252
C8 C11 H9 113.267 C8 C11 H10 113.254
H9 C11 H10 110.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability