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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-170.821026
Energy at 298.15K 
HF Energy-170.150963
Nuclear repulsion energy82.328534
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 CCSD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVTZ
ABC
1.28783 0.32000 0.28749

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.159 -0.018
C2 -0.032 0.537 0.048
O3 -1.196 -0.266 -0.117
H4 1.284 -0.704 -0.869
H5 1.341 -0.791 0.762
H6 -0.074 1.076 0.997
H7 -0.075 1.259 -0.765
H8 -1.292 -0.825 0.656

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43872.42591.01151.01132.06022.06402.6901
C21.43871.42402.02782.03981.09201.08771.9530
O32.42591.42402.62852.73652.07381.99980.9594
H41.01152.02782.62851.63462.91412.38952.9966
H51.01132.03982.73651.63462.35472.92282.6357
H62.06021.09202.07382.91412.35471.77122.2831
H72.06401.08771.99982.38952.92281.77122.8003
H82.69011.95300.95942.99662.63572.28312.8003

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.865 N1 C2 H6 108.211
N1 C2 H7 108.772 C2 N1 H4 110.490
C2 N1 H5 111.537 C2 O3 H8 108.476
O3 C2 H6 110.326 O3 C2 H7 104.741
H4 N1 H5 107.823 H6 C2 H7 108.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability