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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-170.929888
Energy at 298.15K 
HF Energy-170.757805
Nuclear repulsion energy81.973852
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 B2PLYP=FULLultrafine/6-31+G**
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 3845 3845 21.84      
2 A 3660 3660 6.61      
3 A 3558 3558 1.63      
4 A 3180 3180 25.54      
5 A 3092 3092 53.11      
6 A 1693 1693 39.22      
7 A 1533 1533 0.05      
8 A 1438 1438 40.67      
9 A 1401 1401 1.60      
10 A 1371 1371 4.59      
11 A 1164 1164 50.28      
12 A 1105 1105 30.54      
13 A 998 998 262.89      
14 A 915 915 2.72      
15 A 805 805 173.32      
16 A 479 479 50.87      
17 A 410 410 105.30      
18 A 294 294 94.59      

Unscaled Zero Point Vibrational Energy (zpe) 15470.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15470.5 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 B2PLYP=FULLultrafine/6-31+G**
ABC
1.29021 0.31549 0.28421

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.227 -0.162 -0.020
C2 -0.027 0.536 0.049
O3 -1.209 -0.262 -0.116
H4 1.309 -0.698 -0.876
H5 1.381 -0.776 0.771
H6 -0.065 1.075 0.999
H7 -0.076 1.254 -0.768
H8 -1.306 -0.838 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43682.43931.01331.01302.05882.06452.7065
C21.43681.43552.04052.05581.09331.08821.9723
O32.43931.43552.66592.78522.08302.00160.9652
H41.01332.04052.66591.65042.92392.39603.0325
H51.01302.05582.78521.65042.36022.93462.6908
H62.05881.09332.08302.92392.36021.77602.3069
H72.06451.08822.00162.39602.93461.77602.8121
H82.70651.97230.96523.03252.69082.30692.8121

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.262 N1 C2 H6 108.155
N1 C2 H7 108.912 C2 N1 H4 111.615
C2 N1 H5 112.971 C2 O3 H8 108.906
O3 C2 H6 110.185 O3 C2 H7 104.108
H4 N1 H5 109.076 H6 C2 H7 108.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability