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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-170.588723
Energy at 298.15K-170.595378
HF Energy-170.083689
Nuclear repulsion energy82.203105
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 MP2/6-31G**
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 3885 3638 15.48      
2 A 3692 3457 1.85      
3 A 3585 3358 0.69      
4 A 3227 3022 31.90      
5 A 3130 2931 59.72      
6 A 1711 1602 25.99      
7 A 1568 1468 0.63      
8 A 1461 1369 45.44      
9 A 1426 1335 0.69      
10 A 1408 1319 4.13      
11 A 1192 1116 27.89      
12 A 1142 1069 20.04      
13 A 1049 982 244.06      
14 A 931 872 4.37      
15 A 876 820 152.96      
16 A 484 453 50.58      
17 A 434 406 116.47      
18 A 313 293 74.96      

Unscaled Zero Point Vibrational Energy (zpe) 15755.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 14755.1 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 MP2/6-31G**
ABC
1.28728 0.31870 0.28646

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.230 -0.159 -0.020
C2 -0.029 0.537 0.048
O3 -1.201 -0.263 -0.117
H4 1.262 -0.713 -0.868
H5 1.327 -0.801 0.759
H6 -0.061 1.081 0.995
H7 -0.073 1.254 -0.768
H8 -1.279 -0.822 0.666

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44032.43521.01351.01352.05802.06252.6844
C21.44031.42862.01662.03291.09271.08711.9470
O32.43521.42862.61352.72862.08421.99990.9647
H41.01352.01662.61351.63062.90512.37912.9700
H51.01352.03292.72861.63062.35032.91742.6079
H62.05801.09272.08422.90512.35031.77092.2836
H72.06251.08711.99992.37912.91741.77092.7966
H82.68441.94700.96472.97002.60792.28362.7966

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.168 N1 C2 H6 107.894
N1 C2 H7 108.581 C2 N1 H4 109.309
C2 N1 H5 110.680 C2 O3 H8 107.290
O3 C2 H6 110.801 O3 C2 H7 104.483
H4 N1 H5 107.112 H6 C2 H7 108.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability