return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-170.723427
Energy at 298.15K-170.730125
HF Energy-170.126554
Nuclear repulsion energy82.407807
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=FULL/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 3901 3700 21.55      
2 A 3655 3467 2.37      
3 A 3557 3374 0.80      
4 A 3183 3019 30.38      
5 A 3089 2931 61.23      
6 A 1674 1588 28.01      
7 A 1534 1455 0.19      
8 A 1462 1386 43.92      
9 A 1418 1345 0.54      
10 A 1400 1328 3.20      
11 A 1202 1140 22.57      
12 A 1138 1079 30.77      
13 A 1055 1001 232.89      
14 A 938 890 3.39      
15 A 878 832 142.96      
16 A 491 466 64.38      
17 A 434 412 103.77      
18 A 331 314 59.27      

Unscaled Zero Point Vibrational Energy (zpe) 15668.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 14863.2 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 MP2=FULL/6-311G**
ABC
1.28164 0.32213 0.28850

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.223 -0.157 -0.025
C2 -0.034 0.539 0.048
O3 -1.198 -0.263 -0.110
H4 1.250 -0.721 -0.866
H5 1.334 -0.784 0.764
H6 -0.061 1.084 0.998
H7 -0.083 1.260 -0.768
H8 -1.212 -0.869 0.635

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43942.42541.01381.01362.05802.06582.6210
C21.43941.42232.01832.03411.09601.08991.9267
O32.42541.42232.60302.72902.08221.99960.9595
H41.01382.01832.60301.63372.90752.38982.8868
H51.01362.03412.72901.63372.34322.92142.5503
H62.05801.09602.08222.90752.34321.77562.2954
H72.06581.08991.99962.38982.92141.77562.7882
H82.62101.92670.95952.88682.55032.29542.7882

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.885 N1 C2 H6 107.756
N1 C2 H7 108.729 C2 N1 H4 109.497
C2 N1 H5 110.837 C2 O3 H8 106.354
O3 C2 H6 110.891 O3 C2 H7 104.714
H4 N1 H5 107.381 H6 C2 H7 108.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability