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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-170.552331
Energy at 298.15K-170.558992
HF Energy-170.066436
Nuclear repulsion energy82.059022
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 MP2=FULL/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 3769 3551 16.90      
2 A 3632 3422 2.42      
3 A 3529 3325 0.84      
4 A 3210 3024 29.11      
5 A 3112 2932 56.24      
6 A 1733 1633 30.17      
7 A 1572 1481 0.24      
8 A 1464 1379 44.68      
9 A 1429 1347 1.07      
10 A 1414 1333 2.68      
11 A 1198 1129 25.42      
12 A 1144 1078 19.46      
13 A 1050 990 263.15      
14 A 936 882 3.71      
15 A 889 838 155.68      
16 A 484 456 51.96      
17 A 436 411 125.00      
18 A 320 301 78.47      

Unscaled Zero Point Vibrational Energy (zpe) 15660.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 14754.9 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 MP2=FULL/6-31G*
ABC
1.28000 0.31833 0.28608

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.230 -0.159 -0.020
C2 -0.029 0.538 0.049
O3 -1.202 -0.263 -0.117
H4 1.263 -0.714 -0.873
H5 1.331 -0.803 0.762
H6 -0.062 1.084 0.999
H7 -0.074 1.257 -0.769
H8 -1.280 -0.830 0.668

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44052.43561.01791.01792.06192.06542.6876
C21.44051.43002.02122.03881.09611.09011.9547
O32.43561.43002.61652.73522.08802.00220.9720
H41.01792.02122.61651.63852.91372.38392.9752
H51.01792.03882.73521.63852.35722.92602.6133
H62.06191.09612.08802.91372.35721.77632.2929
H72.06541.09012.00222.38392.92601.77632.8069
H82.68761.95470.97202.97522.61332.29292.8069

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.096 N1 C2 H6 107.984
N1 C2 H7 108.621 C2 N1 H4 109.399
C2 N1 H5 110.885 C2 O3 H8 107.396
O3 C2 H6 110.802 O3 C2 H7 104.402
H4 N1 H5 107.190 H6 C2 H7 108.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability