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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CBS-Q
 hartrees
Energy at 0K-170.816258
Energy at 298.15K-170.811265
HF Energy-170.065020
Nuclear repulsion energy83.068968
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 CBS-Q
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 4107 4107 23.71      
2 A 3830 3830 1.80      
3 A 3743 3743 0.80      
4 A 3304 3304 46.87      
5 A 3212 3212 81.95      
6 A 1851 1851 33.21      
7 A 1651 1651 0.68      
8 A 1562 1562 65.04      
9 A 1518 1518 0.17      
10 A 1504 1504 10.09      
11 A 1255 1255 55.03      
12 A 1191 1191 70.36      
13 A 1149 1149 234.47      
14 A 983 983 2.43      
15 A 931 931 164.16      
16 A 518 518 52.85      
17 A 423 423 134.74      
18 A 317 317 97.65      

Unscaled Zero Point Vibrational Energy (zpe) 16524.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16524.2 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 CBS-Q
ABC
1.28510 0.31785 0.28592

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.215 -0.157 -0.017
C2 -0.039 0.533 0.047
O3 -1.182 -0.265 -0.114
H4 1.287 -0.687 -0.862
H5 1.346 -0.778 0.756
H6 -0.081 1.073 0.991
H7 -0.082 1.254 -0.760
H8 -1.288 -0.837 0.628

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43342.40110.99991.00012.05202.05562.6730
C21.43341.40302.01852.03501.08841.08241.9429
O32.40111.40302.61372.72162.05511.98370.9427
H40.99992.01852.61371.62162.89892.37752.9791
H51.00012.03502.72161.62162.34922.90952.6378
H62.05201.08842.05512.89892.34921.75992.2883
H72.05561.08241.98372.37752.90951.75992.7845
H82.67301.94290.94272.97912.63782.28832.7845

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.667 N1 C2 H6 108.137
N1 C2 H7 108.786 C2 N1 H4 110.846
C2 N1 H5 112.272 C2 O3 H8 110.299
O3 C2 H6 110.511 O3 C2 H7 105.175
H4 N1 H5 108.352 H6 C2 H7 108.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability