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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-170.817066
Energy at 298.15K 
HF Energy-170.151127
Nuclear repulsion energy82.399015
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 CCD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/aug-cc-pVTZ
ABC
1.28970 0.32061 0.28799

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.224 -0.159 -0.018
C2 -0.033 0.537 0.048
O3 -1.195 -0.266 -0.117
H4 1.285 -0.702 -0.868
H5 1.342 -0.790 0.762
H6 -0.075 1.076 0.996
H7 -0.076 1.258 -0.764
H8 -1.291 -0.827 0.654

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43822.42341.01071.01062.05942.06312.6877
C21.43821.42162.02742.03961.09171.08741.9516
O32.42341.42162.62752.73532.07201.99830.9583
H41.01072.02742.62751.63382.91322.38892.9945
H51.01062.03962.73531.63382.35462.92182.6350
H62.05941.09172.07202.91322.35461.76982.2838
H72.06311.08741.99832.38892.92181.76982.7990
H82.68771.95160.95832.99452.63502.28382.7990

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.862 N1 C2 H6 108.210
N1 C2 H7 108.753 C2 N1 H4 110.548
C2 N1 H5 111.606 C2 O3 H8 108.607
O3 C2 H6 110.368 O3 C2 H7 104.797
H4 N1 H5 107.855 H6 C2 H7 108.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability