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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-170.600232
Energy at 298.15K-170.606890
HF Energy-170.083849
Nuclear repulsion energy82.281263
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/6-31G**
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 3887 3632 15.64      
2 A 3696 3454 1.97      
3 A 3589 3354 0.71      
4 A 3230 3018 31.73      
5 A 3133 2927 59.52      
6 A 1713 1601 26.26      
7 A 1570 1467 0.58      
8 A 1464 1368 44.88      
9 A 1428 1335 0.71      
10 A 1410 1317 4.49      
11 A 1193 1115 28.43      
12 A 1144 1068 20.38      
13 A 1051 982 242.70      
14 A 932 871 4.40      
15 A 876 818 154.84      
16 A 485 453 50.87      
17 A 434 406 116.64      
18 A 314 293 75.20      

Unscaled Zero Point Vibrational Energy (zpe) 15774.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14739.2 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/6-31G**
ABC
1.28992 0.31930 0.28701

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.229 -0.159 -0.020
C2 -0.029 0.536 0.048
O3 -1.200 -0.263 -0.117
H4 1.262 -0.712 -0.867
H5 1.327 -0.799 0.759
H6 -0.061 1.080 0.994
H7 -0.073 1.253 -0.767
H8 -1.279 -0.822 0.665

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43872.43271.01261.01262.05592.06042.6825
C21.43871.42722.01532.03151.09161.08601.9458
O32.43271.42722.61222.72722.08211.99800.9641
H41.01262.01532.61221.62962.90272.37722.9690
H51.01262.03152.72721.62962.34842.91492.6074
H62.05591.09162.08212.90272.34841.76892.2821
H72.06041.08601.99802.37722.91491.76892.7945
H82.68251.94580.96412.96902.60742.28212.7945

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.173 N1 C2 H6 107.899
N1 C2 H7 108.583 C2 N1 H4 109.367
C2 N1 H5 110.739 C2 O3 H8 107.335
O3 C2 H6 110.805 O3 C2 H7 104.494
H4 N1 H5 107.164 H6 C2 H7 108.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability