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All results from a given calculation for NH2CH2OH (aminomethanol)

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

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/6-31G
 hartrees
Energy at 0K-170.781508
Energy at 298.15K 
HF Energy-170.671246
Nuclear repulsion energy80.952359
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/6-31G
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 3722 3722 5.68      
2 A 3632 3632 2.32      
3 A 3598 3598 3.07      
4 A 3187 3187 30.38      
5 A 3084 3084 63.75      
6 A 1739 1739 37.99      
7 A 1557 1557 0.38      
8 A 1450 1450 25.04      
9 A 1406 1406 3.21      
10 A 1368 1368 6.76      
11 A 1177 1177 70.27      
12 A 1120 1120 25.24      
13 A 914 914 164.44      
14 A 907 907 69.63      
15 A 621 621 264.54      
16 A 447 447 71.14      
17 A 427 427 134.82      
18 A 299 299 141.44      

Unscaled Zero Point Vibrational Energy (zpe) 15326.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15326.8 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 B2PLYP=FULLultrafine/6-31G
ABC
1.28345 0.30393 0.27479

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.221 -0.184 -0.024
C2 -0.012 0.540 0.049
O3 -1.246 -0.256 -0.109
H4 1.418 -0.653 -0.896
H5 1.519 -0.692 0.795
H6 -0.040 1.086 0.998
H7 -0.078 1.249 -0.775
H8 -1.324 -0.895 0.628

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43162.46981.00941.00932.06122.07482.7211
C21.43161.47742.08842.10241.09511.08852.0290
O32.46981.47742.80692.94232.11622.01790.9785
H41.00942.08842.80691.69492.95612.42323.1462
H51.00932.10242.94231.69492.37372.96402.8550
H62.06121.09512.11622.95612.37371.78072.3890
H72.07481.08852.01792.42322.96401.78072.8487
H82.72112.02900.97853.14622.85502.38902.8487

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.198 N1 C2 H6 108.593
N1 C2 H7 110.094 C2 N1 H4 116.585
C2 N1 H5 117.893 C2 O3 H8 109.741
O3 C2 H6 109.798 O3 C2 H7 102.648
H4 N1 H5 114.193 H6 C2 H7 109.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability