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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-170.541683
Energy at 298.15K-170.548342
HF Energy-170.066328
Nuclear repulsion energy81.999011
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 MP2/6-31G*
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 3767 3553 16.80      
2 A 3630 3424 2.32      
3 A 3527 3326 0.82      
4 A 3209 3026 29.21      
5 A 3111 2934 56.23      
6 A 1732 1633 29.96      
7 A 1571 1482 0.25      
8 A 1462 1379 45.34      
9 A 1428 1347 0.97      
10 A 1414 1333 2.41      
11 A 1197 1129 24.84      
12 A 1143 1077 19.29      
13 A 1049 989 264.81      
14 A 935 882 3.68      
15 A 890 839 153.49      
16 A 483 455 51.59      
17 A 436 411 124.99      
18 A 320 301 78.27      

Unscaled Zero Point Vibrational Energy (zpe) 15651.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 14759.5 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 MP2/6-31G*
ABC
1.27821 0.31779 0.28558

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.159 -0.020
C2 -0.029 0.539 0.049
O3 -1.203 -0.264 -0.117
H4 1.263 -0.715 -0.873
H5 1.331 -0.804 0.762
H6 -0.062 1.084 0.999
H7 -0.074 1.258 -0.770
H8 -1.281 -0.830 0.669

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44192.43801.01821.01822.06332.06692.6894
C21.44191.43152.02202.03961.09641.09041.9556
O32.43801.43152.61762.73622.08942.00350.9722
H41.01822.02202.61761.63862.91472.38482.9762
H51.01822.03962.73621.63862.35822.92712.6138
H62.06331.09642.08942.91472.35821.77722.2933
H72.06691.09042.00352.38482.92711.77722.8078
H82.68941.95560.97222.97622.61382.29332.8078

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.086 N1 C2 H6 107.980
N1 C2 H7 108.618 C2 N1 H4 109.343
C2 N1 H5 110.828 C2 O3 H8 107.349
O3 C2 H6 110.795 O3 C2 H7 104.394
H4 N1 H5 107.157 H6 C2 H7 108.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability