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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-170.712061
Energy at 298.15K-170.718686
HF Energy-170.095359
Nuclear repulsion energy82.479801
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/6-31G(2df,p)
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 3916 3709 21.08      
2 A 3655 3462 2.77      
3 A 3567 3379 0.99      
4 A 3174 3007 25.41      
5 A 3096 2932 48.45      
6 A 1707 1617 25.08      
7 A 1550 1468 0.17      
8 A 1465 1388 45.21      
9 A 1426 1350 0.78      
10 A 1417 1342 3.76      
11 A 1197 1134 21.29      
12 A 1146 1086 31.91      
13 A 1082 1024 204.23      
14 A 931 882 3.28      
15 A 883 836 134.94      
16 A 487 461 44.39      
17 A 403 382 103.35      
18 A 298 282 61.07      

Unscaled Zero Point Vibrational Energy (zpe) 15698.7 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 14869.8 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 CCD/6-31G(2df,p)
ABC
1.28563 0.32234 0.28901

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.227 -0.156 -0.020
C2 -0.037 0.537 0.047
O3 -1.191 -0.266 -0.115
H4 1.253 -0.719 -0.862
H5 1.322 -0.795 0.760
H6 -0.072 1.086 0.994
H7 -0.080 1.259 -0.769
H8 -1.262 -0.832 0.655

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44282.42211.01311.01292.06322.06642.6656
C21.44281.41532.01692.03171.09501.09031.9346
O32.42211.41532.59542.71252.07581.99730.9574
H41.01312.01692.59541.62512.90812.38722.9387
H51.01292.03172.71251.62512.35242.91892.5859
H62.06321.09502.07582.90812.35241.77132.2819
H72.06641.09031.99732.38722.91891.77132.7919
H82.66561.93460.95742.93872.58592.28192.7919

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.872 N1 C2 H6 107.999
N1 C2 H7 108.519 C2 N1 H4 109.166
C2 N1 H5 110.429 C2 O3 H8 107.678
O3 C2 H6 110.922 O3 C2 H7 104.969
H4 N1 H5 106.660 H6 C2 H7 108.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability