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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-170.735845
Energy at 298.15K-170.742484
HF Energy-170.095722
Nuclear repulsion energy82.699963
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 MP3=FULL/6-31G(2df,p)
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 3944 3944 22.11      
2 A 3686 3686 3.43      
3 A 3599 3599 1.32      
4 A 3201 3201 24.83      
5 A 3121 3121 48.04      
6 A 1715 1715 26.00      
7 A 1558 1558 0.07      
8 A 1471 1471 44.60      
9 A 1438 1438 1.06      
10 A 1421 1421 4.54      
11 A 1205 1205 24.26      
12 A 1156 1156 35.29      
13 A 1089 1089 196.71      
14 A 937 937 3.26      
15 A 880 880 141.24      
16 A 490 490 46.03      
17 A 406 406 104.76      
18 A 302 302 60.73      

Unscaled Zero Point Vibrational Energy (zpe) 15809.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15809.0 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 MP3=FULL/6-31G(2df,p)
ABC
1.29166 0.32420 0.29056

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.223 -0.156 -0.020
C2 -0.037 0.536 0.047
O3 -1.188 -0.266 -0.114
H4 1.253 -0.716 -0.860
H5 1.323 -0.790 0.759
H6 -0.072 1.085 0.990
H7 -0.080 1.256 -0.766
H8 -1.252 -0.837 0.649

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43872.41501.01031.01012.05792.06042.6526
C21.43871.41142.01382.02881.09191.08711.9293
O32.41501.41142.59222.70992.07081.99250.9553
H41.01032.01382.59221.62272.90222.38242.9272
H51.01012.02882.70991.62272.34822.91232.5780
H62.05791.09192.07082.90222.34821.76442.2808
H72.06041.08711.99252.38242.91231.76442.7854
H82.65261.92930.95532.92722.57802.28082.7854

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.841 N1 C2 H6 108.038
N1 C2 H7 108.516 C2 N1 H4 109.383
C2 N1 H5 110.662 C2 O3 H8 107.644
O3 C2 H6 110.990 O3 C2 H7 105.034
H4 N1 H5 106.862 H6 C2 H7 108.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability