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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD=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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-170.579777
Energy at 298.15K-170.586428
HF Energy-170.066338
Nuclear repulsion energy82.029390
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 CCSD=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 3757 3569 10.64      
2 A 3585 3405 0.47      
3 A 3495 3320 0.63      
4 A 3162 3003 31.80      
5 A 3075 2921 58.18      
6 A 1735 1648 28.52      
7 A 1562 1484 0.28      
8 A 1463 1390 51.59      
9 A 1426 1355 0.78      
10 A 1419 1348 1.91      
11 A 1198 1138 22.95      
12 A 1146 1088 19.75      
13 A 1069 1016 255.99      
14 A 933 887 3.44      
15 A 903 858 141.93      
16 A 486 461 51.46      
17 A 426 404 122.77      
18 A 313 297 76.84      

Unscaled Zero Point Vibrational Energy (zpe) 15577.0 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 14795.0 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 CCSD=FULL/6-31G*
ABC
1.27342 0.31892 0.28630

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.159 -0.019
C2 -0.031 0.539 0.049
O3 -1.198 -0.265 -0.119
H4 1.261 -0.715 -0.873
H5 1.324 -0.809 0.761
H6 -0.067 1.086 1.001
H7 -0.074 1.263 -0.769
H8 -1.286 -0.827 0.669

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44392.43331.01971.02002.06762.07042.6935
C21.44391.42722.02292.04021.09871.09301.9563
O32.43331.42722.61092.72552.08772.00600.9716
H41.01972.02292.61091.63802.91882.38842.9794
H51.02002.04022.72551.63802.36352.93082.6113
H62.06761.09872.08772.91882.36351.77882.2928
H72.07041.09302.00602.38842.93081.77882.8122
H82.69351.95630.97162.97942.61132.29282.8122

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.886 N1 C2 H6 108.052
N1 C2 H7 108.608 C2 N1 H4 109.176
C2 N1 H5 110.618 C2 O3 H8 107.760
O3 C2 H6 110.821 O3 C2 H7 104.714
H4 N1 H5 106.843 H6 C2 H7 108.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability