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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-170.689121
Energy at 298.15K-170.695812
HF Energy-170.126693
Nuclear repulsion energy82.397267
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 CCD/6-311G**
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 3929 3753 17.71      
2 A 3636 3473 0.76      
3 A 3550 3391 0.56      
4 A 3153 3012 33.14      
5 A 3070 2932 62.17      
6 A 1690 1614 26.75      
7 A 1541 1472 0.36      
8 A 1474 1408 53.60      
9 A 1427 1363 0.41      
10 A 1414 1351 2.85      
11 A 1207 1153 21.28      
12 A 1146 1094 40.18      
13 A 1083 1034 212.37      
14 A 939 897 3.91      
15 A 897 857 130.40      
16 A 494 472 60.63      
17 A 421 402 104.10      
18 A 323 309 59.54      

Unscaled Zero Point Vibrational Energy (zpe) 15696.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 14991.8 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 CCD/6-311G**
ABC
1.27666 0.32260 0.28864

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.156 -0.023
C2 -0.038 0.540 0.048
O3 -1.194 -0.265 -0.111
H4 1.252 -0.719 -0.867
H5 1.327 -0.791 0.762
H6 -0.069 1.086 1.000
H7 -0.083 1.265 -0.768
H8 -1.221 -0.866 0.634

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44392.42331.01431.01442.06472.07072.6299
C21.44391.41852.02102.03611.09781.09211.9290
O32.42331.41852.60032.71972.07992.00210.9572
H41.01432.02102.60031.63192.91282.39342.8963
H51.01442.03612.71971.63192.35122.92542.5524
H62.06471.09782.07992.91282.35121.77712.2955
H72.07071.09212.00212.39342.92541.77712.7930
H82.62991.92900.95722.89632.55242.29552.7930

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.689 N1 C2 H6 107.871
N1 C2 H7 108.684 C2 N1 H4 109.358
C2 N1 H5 110.633 C2 O3 H8 106.969
O3 C2 H6 110.855 O3 C2 H7 105.034
H4 N1 H5 107.106 H6 C2 H7 108.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability