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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-170.705462
Energy at 298.15K-170.712127
HF Energy-170.142428
Nuclear repulsion energy82.384810
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/TZVP
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 3894 3691 18.49      
2 A 3653 3463 2.22      
3 A 3560 3375 1.21      
4 A 3174 3009 28.28      
5 A 3090 2930 54.64      
6 A 1692 1604 32.68      
7 A 1541 1461 0.12      
8 A 1482 1405 51.29      
9 A 1427 1353 0.01      
10 A 1409 1335 4.69      
11 A 1202 1140 25.66      
12 A 1134 1075 35.65      
13 A 1060 1005 226.64      
14 A 941 892 4.08      
15 A 867 822 145.71      
16 A 498 472 63.83      
17 A 410 388 105.05      
18 A 318 301 64.48      

Unscaled Zero Point Vibrational Energy (zpe) 15674.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 14859.4 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/TZVP
ABC
1.28215 0.32167 0.28811

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.221 -0.159 -0.023
C2 -0.034 0.540 0.048
O3 -1.198 -0.263 -0.111
H4 1.273 -0.708 -0.871
H5 1.351 -0.780 0.765
H6 -0.067 1.078 1.000
H7 -0.082 1.263 -0.763
H8 -1.230 -0.878 0.626

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43822.42331.01161.01162.05772.06582.6360
C21.43821.42322.02762.04241.09311.08791.9429
O32.42331.42322.62362.74432.07591.99980.9602
H41.01162.02762.62361.63932.91272.39452.9217
H51.01162.04242.74431.63932.34822.92572.5866
H62.05771.09312.07592.91272.34821.77232.3056
H72.06581.08791.99982.39452.92571.77232.7982
H82.63601.94290.96022.92172.58662.30562.7982

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.745 N1 C2 H6 107.982
N1 C2 H7 108.936 C2 N1 H4 110.503
C2 N1 H5 111.779 C2 O3 H8 107.615
O3 C2 H6 110.486 O3 C2 H7 104.780
H4 N1 H5 108.236 H6 C2 H7 108.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability