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 C5H8O (Furan, 2,3-dihydro-5-methyl-)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-269.730309
Energy at 298.15K 
HF Energy-268.851115
Nuclear repulsion energy238.018200
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.25223 0.10901 0.08024

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.360 -0.822 0.066
H2 -1.878 -1.377 -0.715
H3 -1.689 -1.194 1.039
O4 0.055 -1.096 -0.063
C5 -1.540 0.712 -0.052
H6 -2.166 1.101 0.752
H7 -2.007 0.997 -0.998
C8 -0.107 1.180 0.037
H9 0.210 2.211 0.070
C10 2.194 0.004 0.006
H11 2.537 -0.506 -0.895
H12 2.643 0.994 0.047
H13 2.528 -0.576 0.867
C14 0.710 0.112 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 H6 H7 C8 H9 C10 H11 H12 H13 C14
C11.08921.09221.44721.54842.19472.20462.36223.41503.65004.02644.39663.97712.2723
H21.08921.77422.05852.21712.89422.39443.19994.22454.36004.50315.16184.74863.0701
H31.09221.77422.06502.20092.36153.00893.02354.01664.19284.69754.95364.26462.9219
O41.44722.05852.06502.41033.22853.08352.28423.31312.40712.68343.32932.69271.3761
C51.54842.21712.20092.41031.09131.09331.50992.30723.80084.33714.19374.36412.3287
H62.19472.89422.36153.22851.09131.76052.18102.70944.55755.23554.86194.98563.1326
H72.20462.39443.00893.08351.09331.76052.17162.74434.43274.78764.76685.14983.0273
C82.36223.19993.02352.28421.50992.18102.17161.07872.58453.27132.75673.27351.3452
H93.41504.22454.01663.31312.30722.70942.74431.07872.96803.70502.72053.71122.1583
C103.65004.36004.19282.40713.80084.55754.43272.58452.96801.09061.08791.09051.4883
H114.02644.50314.69752.68344.33715.23554.78763.27133.70501.09061.77491.76292.1263
H124.39665.16184.95363.32934.19374.86194.76682.75672.72051.08791.77491.77562.1257
H133.97714.74864.26462.69274.36414.98565.14983.27353.71121.09051.76291.77562.1280
C142.27233.07012.92191.37612.32873.13263.02731.34522.15831.48832.12632.12572.1280

picture of Furan, 2,3-dihydro-5-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C14 107.162 C1 C5 H6 111.315
C1 C5 H7 111.989 C1 C5 C8 101.131
H2 C1 H3 108.843 H2 C1 O4 107.667
H2 C1 C5 113.260 H3 C1 O4 107.996
H3 C1 C5 111.755 O4 C1 C5 107.098
O4 C14 C8 114.151 O4 C14 C10 114.304
C5 C8 H9 125.254 C5 C8 C14 109.164
H6 C5 H7 107.393 H6 C5 C8 112.972
H7 C5 C8 112.080 C8 C14 C10 131.542
H9 C8 C14 125.506 H11 C10 H12 109.124
H11 C10 H13 107.848 H11 C10 C14 110.120
H12 C10 H13 109.196 H12 C10 C14 110.240
H13 C10 C14 110.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability