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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3/Def2TZVPP
 hartrees
Energy at 0K-170.808831
Energy at 298.15K-170.815414
HF Energy-170.155412
Nuclear repulsion energy82.577584
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 MP3/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 3936 3936 28.13      
2 A 3665 3665 4.41      
3 A 3579 3579 2.17      
4 A 3173 3173 24.74      
5 A 3098 3098 48.50      
6 A 1693 1693 27.19      
7 A 1540 1540 0.03      
8 A 1460 1460 41.32      
9 A 1419 1419 0.28      
10 A 1407 1407 6.21      
11 A 1192 1192 32.68      
12 A 1138 1138 37.40      
13 A 1067 1067 206.26      
14 A 928 928 3.82      
15 A 849 849 140.83      
16 A 491 491 47.85      
17 A 387 387 90.07      
18 A 284 284 71.95      

Unscaled Zero Point Vibrational Energy (zpe) 15652.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15652.5 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 MP3/Def2TZVPP
ABC
1.29264 0.32232 0.28915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.222 -0.158 -0.020
C2 -0.034 0.537 0.048
O3 -1.193 -0.265 -0.115
H4 1.275 -0.705 -0.865
H5 1.336 -0.787 0.760
H6 -0.073 1.077 0.993
H7 -0.078 1.258 -0.762
H8 -1.268 -0.840 0.644

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43732.41931.00851.00832.05632.06052.6662
C21.43731.41792.02182.03441.08981.08511.9423
O32.41931.41792.61642.72672.06901.99490.9548
H41.00852.02182.61641.62852.90602.38562.9602
H51.00832.03442.72671.62852.34862.91522.6079
H62.05631.08982.06902.90602.34861.76462.2856
H72.06051.08511.99492.38562.91521.76462.7915
H82.66621.94230.95482.96022.60792.28562.7915

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.845 N1 C2 H6 108.135
N1 C2 H7 108.743 C2 N1 H4 110.282
C2 N1 H5 111.366 C2 O3 H8 108.306
O3 C2 H6 110.508 O3 C2 H7 104.907
H4 N1 H5 107.698 H6 C2 H7 108.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability