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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-230.553950
Energy at 298.15K 
HF Energy-229.797772
Nuclear repulsion energy174.482040
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.27094 0.26086 0.14107

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.085 2.051 0.061
C2 0.596 1.094 0.032
H3 2.249 -0.340 0.015
C4 1.199 -0.097 0.005
O5 0.364 -1.179 -0.048
H6 -1.319 1.252 -0.979
H7 -1.440 1.356 0.771
C8 -0.899 0.876 -0.044
H9 -1.570 -1.114 -0.750
H10 -1.398 -0.991 1.007
C11 -0.982 -0.670 0.051

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.07562.65962.15193.31172.73852.71352.30844.21004.03933.4170
C21.07562.18771.33452.28592.17132.18221.51283.19003.04522.3664
H32.65962.18771.07802.06464.03134.12993.37473.97113.83513.2480
C42.15191.33451.07801.36793.02113.10802.31253.04482.92312.2551
O53.31172.28592.06461.36793.09953.21732.41152.05812.06191.4424
H62.73852.17134.03133.02113.09951.75631.09142.39002.99642.2059
H72.71352.18224.12993.10803.21731.75631.08992.90292.35942.1978
C82.30841.51283.37472.31252.41151.09141.08992.21482.19961.5503
H94.21003.19003.97113.04482.05812.39002.90292.21481.76871.0881
H104.03933.04523.83512.92312.06192.99642.35942.19961.76871.0906
C113.41702.36643.24802.25511.44242.20592.19781.55031.08811.0906

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 126.137 H1 C2 C8 125.360
C2 C4 H3 129.835 C2 C4 O5 115.527
C2 C8 H6 111.958 C2 C8 H7 112.942
C2 C8 C11 101.161 H3 C4 O5 114.638
C4 C2 C8 108.459 C4 O5 C11 106.702
O5 C11 C8 107.321 O5 C11 H9 108.029
O5 C11 H10 108.180 H6 C8 H7 107.258
H6 C8 C11 112.068 H7 C8 C11 111.511
C8 C11 H9 112.989 C8 C11 H10 111.607
H9 C11 H10 108.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability