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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-170.847607
Energy at 298.15K-170.854170
HF Energy-170.155021
Nuclear repulsion energy82.488270
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=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3857 3857 29.69      
2 A 3651 3651 7.60      
3 A 3552 3552 2.90      
4 A 3178 3178 21.06      
5 A 3095 3095 45.45      
6 A 1672 1672 27.09      
7 A 1529 1529 0.05      
8 A 1440 1440 29.79      
9 A 1405 1405 1.22      
10 A 1382 1382 6.43      
11 A 1179 1179 35.91      
12 A 1125 1125 26.65      
13 A 1026 1026 224.70      
14 A 921 921 3.85      
15 A 824 824 149.98      
16 A 483 483 48.83      
17 A 396 396 87.62      
18 A 283 283 73.35      

Unscaled Zero Point Vibrational Energy (zpe) 15498.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15498.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/Def2TZVPP
ABC
1.29658 0.32085 0.28832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.222 -0.159 -0.021
C2 -0.029 0.535 0.048
O3 -1.198 -0.262 -0.115
H4 1.274 -0.708 -0.866
H5 1.342 -0.785 0.762
H6 -0.065 1.074 0.992
H7 -0.076 1.252 -0.763
H8 -1.271 -0.835 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43312.42461.00951.00922.05072.05582.6692
C21.43311.42442.02042.03331.08791.08321.9454
O32.42461.42442.62232.73802.07271.99300.9600
H41.00952.02042.62231.63122.90282.38222.9658
H51.00922.03332.73801.63122.34322.91272.6158
H62.05071.08792.07272.90282.34321.76472.2839
H72.05581.08321.99302.38222.91271.76472.7903
H82.66921.94540.96002.96582.61582.28392.7903

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.097 N1 C2 H6 108.085
N1 C2 H7 108.774 C2 N1 H4 110.410
C2 N1 H5 111.539 C2 O3 H8 107.755
O3 C2 H6 110.462 O3 C2 H7 104.446
H4 N1 H5 107.807 H6 C2 H7 108.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability