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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-170.709792
Energy at 298.15K-170.716452
HF Energy-170.142233
Nuclear repulsion energy82.300272
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/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 3871 3694 16.58      
2 A 3638 3472 1.87      
3 A 3547 3385 1.14      
4 A 3166 3021 28.55      
5 A 3082 2942 55.19      
6 A 1688 1611 31.53      
7 A 1537 1467 0.14      
8 A 1476 1409 50.83      
9 A 1422 1357 0.05      
10 A 1405 1341 4.13      
11 A 1199 1144 24.59      
12 A 1128 1076 32.10      
13 A 1048 1000 235.35      
14 A 938 895 4.05      
15 A 865 825 142.81      
16 A 496 473 64.54      
17 A 411 393 103.28      
18 A 317 303 63.49      

Unscaled Zero Point Vibrational Energy (zpe) 15616.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 14904.4 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 CCSD/TZVP
ABC
1.27974 0.32096 0.28749

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.222 -0.159 -0.024
C2 -0.033 0.541 0.048
O3 -1.200 -0.263 -0.110
H4 1.271 -0.711 -0.871
H5 1.351 -0.780 0.766
H6 -0.065 1.078 1.000
H7 -0.082 1.263 -0.764
H8 -1.230 -0.877 0.628

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43912.42641.01241.01242.05852.06702.6370
C21.43911.42612.02822.04311.09351.08821.9443
O32.42641.42612.62452.74692.07842.00140.9615
H41.01242.02822.62451.64042.91362.39592.9208
H51.01242.04312.74691.64042.34782.92702.5866
H62.05851.09352.07842.91362.34781.77402.3062
H72.06701.08822.00142.39592.92701.77402.7995
H82.63701.94430.96152.92082.58662.30622.7995

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.742 N1 C2 H6 107.964
N1 C2 H7 108.958 C2 N1 H4 110.445
C2 N1 H5 111.717 C2 O3 H8 107.445
O3 C2 H6 110.467 O3 C2 H7 104.704
H4 N1 H5 108.218 H6 C2 H7 108.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability