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All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-232.962406
Energy at 298.15K 
HF Energy-232.178680
Nuclear repulsion energy199.711768
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
0.15761 0.15661 0.15119

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 0.004 -0.000 0.017
H2 -1.738 -1.267 -0.204
H3 -0.200 -2.142 -0.106
H4 -0.653 -1.296 -1.599
C5 -0.688 -1.255 -0.509
H6 1.964 -0.886 0.043
H7 1.964 0.885 0.043
H8 1.589 -0.001 -1.449
C9 1.476 -0.000 -0.364
H10 -0.199 2.142 -0.106
H11 -1.737 1.268 -0.204
H12 -0.652 1.296 -1.599
C13 -0.687 1.255 -0.509
H14 -0.922 0.000 1.758
O15 -0.005 0.000 1.452

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C12.16542.15542.17311.52652.15052.15052.15881.51972.15542.16542.17311.52651.97241.4351
H22.16541.77181.76711.09293.72944.28913.77133.45753.74172.53493.11342.74892.47392.7108
H32.15541.77181.77521.09022.50693.72423.09732.73174.28443.74173.77573.45552.93012.6558
H42.17311.76711.77521.09143.11693.78192.59412.78103.77573.11322.59172.77403.60853.3773
C51.52651.09291.09021.09142.73413.45222.76472.50523.45552.74882.77412.50962.60162.4260
H62.15053.72942.50693.11692.73411.77031.77501.09013.72424.28903.78193.45223.47212.5780
H72.15054.28913.72423.78193.45221.77031.77501.09012.50693.72943.11672.73403.47212.5781
H82.15883.77133.09732.59412.76471.77501.77501.09053.09753.77132.59412.76484.07343.3102
C91.51973.45752.73172.78102.50521.09011.09011.09052.73173.45752.78092.50523.20222.3434
H102.15543.74174.28443.77573.45553.72422.50693.09752.73171.77181.77521.09022.92992.6557
H112.16542.53493.74173.11322.74884.28903.72943.77133.45751.77181.76711.09292.47402.7109
H122.17313.11343.77572.59172.77413.78193.11672.59412.78091.77521.76711.09143.60853.3773
C131.52652.74893.45552.77402.50963.45222.73402.76482.50521.09021.09291.09142.60162.4260
H141.97242.47392.93013.60852.60163.47213.47214.07343.20222.92992.47403.60852.60160.9668
O151.43512.71082.65583.37732.42602.57802.57813.31022.34342.65572.71093.37732.42600.9668

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 H2 110.423 C1 C5 H3 109.793
C1 C5 H4 111.124 C1 C9 H6 109.883
C1 C9 H7 109.884 C1 C9 H8 110.516
C1 C13 H10 109.792 C1 C13 H11 110.423
C1 C13 H12 111.124 C1 O15 H14 108.847
H2 C5 H3 108.508 H2 C5 H4 107.999
H3 C5 H4 108.928 C5 C1 C9 110.649
C5 C1 C13 110.569 C5 C1 O15 109.960
H6 C9 H7 108.579 H6 C9 H8 108.970
H7 C9 H8 108.970 C9 C1 C13 110.649
C9 C1 O15 104.914 H10 C13 H11 108.508
H10 C13 H12 108.928 H11 C13 H12 107.999
C13 C1 O15 109.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability