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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-170.640156
Energy at 298.15K-170.646849
HF Energy-170.109933
Nuclear repulsion energy82.309899
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/6-311G*
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 3860 3687 7.99      
2 A 3634 3470 0.44      
3 A 3545 3386 0.77      
4 A 3152 3010 31.29      
5 A 3061 2923 61.23      
6 A 1757 1678 37.97      
7 A 1540 1471 0.14      
8 A 1472 1406 55.19      
9 A 1431 1367 0.78      
10 A 1424 1360 1.30      
11 A 1207 1152 27.39      
12 A 1146 1095 28.08      
13 A 1084 1035 251.08      
14 A 936 894 3.48      
15 A 906 865 148.51      
16 A 494 471 60.32      
17 A 430 411 126.72      
18 A 323 308 74.89      

Unscaled Zero Point Vibrational Energy (zpe) 15700.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 14995.3 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/6-311G*
ABC
1.28470 0.32038 0.28761

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.227 -0.158 -0.021
C2 -0.035 0.537 0.047
O3 -1.196 -0.265 -0.114
H4 1.266 -0.712 -0.868
H5 1.343 -0.784 0.767
H6 -0.069 1.083 1.000
H7 -0.081 1.260 -0.770
H8 -1.270 -0.844 0.647

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44232.42691.01311.01322.06412.06952.6740
C21.44231.42002.02262.04021.09821.09201.9472
O32.42691.42002.61342.73712.07991.99900.9590
H41.01312.02262.61341.63862.91422.39012.9568
H51.01322.04022.73711.63862.35242.92742.6163
H62.06411.09822.07992.91422.35241.77862.2980
H72.06951.09201.99902.39012.92741.77862.8010
H82.67401.94720.95902.95682.61632.29802.8010

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.969 N1 C2 H6 107.913
N1 C2 H7 108.706 C2 N1 H4 109.686
C2 N1 H5 111.177 C2 O3 H8 108.314
O3 C2 H6 110.724 O3 C2 H7 104.704
H4 N1 H5 107.936 H6 C2 H7 108.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability