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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-170.684808
Energy at 298.15K-170.691468
HF Energy-170.142053
Nuclear repulsion energy82.268735
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/TZVP
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 3855 3654 22.21      
2 A 3665 3474 5.26      
3 A 3560 3375 2.24      
4 A 3197 3030 24.95      
5 A 3104 2942 52.34      
6 A 1675 1588 34.10      
7 A 1532 1452 0.04      
8 A 1467 1391 43.04      
9 A 1416 1342 0.45      
10 A 1389 1317 4.20      
11 A 1193 1131 28.70      
12 A 1123 1064 30.00      
13 A 1021 968 247.23      
14 A 936 888 3.17      
15 A 844 800 157.79      
16 A 492 467 67.93      
17 A 421 399 102.29      
18 A 323 306 65.58      

Unscaled Zero Point Vibrational Energy (zpe) 15606.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 14793.2 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/TZVP
ABC
1.28513 0.31990 0.28692

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.221 -0.160 -0.025
C2 -0.029 0.539 0.049
O3 -1.205 -0.260 -0.109
H4 1.275 -0.711 -0.872
H5 1.362 -0.773 0.767
H6 -0.058 1.076 1.000
H7 -0.081 1.258 -0.765
H8 -1.225 -0.881 0.627

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43482.43001.01191.01172.05282.06282.6326
C21.43481.43082.02792.04321.09201.08661.9450
O32.43001.43082.63382.76062.08081.99950.9636
H41.01192.02792.63381.64332.91082.39312.9206
H51.01172.04322.76061.64332.34292.92512.5929
H62.05281.09202.08082.91082.34291.77372.3087
H72.06281.08661.99952.39312.92511.77372.7969
H82.63261.94500.96362.92062.59292.30872.7969

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.985 N1 C2 H6 107.896
N1 C2 H7 109.017 C2 N1 H4 110.768
C2 N1 H5 112.106 C2 O3 H8 107.026
O3 C2 H6 110.414 O3 C2 H7 104.338
H4 N1 H5 108.597 H6 C2 H7 109.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability