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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-170.687148
Energy at 298.15K-170.693770
HF Energy-170.095027
Nuclear repulsion energy82.402834
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(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 3879 3664 24.05      
2 A 3664 3460 5.35      
3 A 3564 3366 1.90      
4 A 3191 3014 23.11      
5 A 3103 2931 47.65      
6 A 1688 1594 24.81      
7 A 1541 1456 0.11      
8 A 1448 1368 36.75      
9 A 1413 1335 0.90      
10 A 1399 1321 3.92      
11 A 1189 1123 22.14      
12 A 1135 1072 23.06      
13 A 1052 994 217.81      
14 A 926 874 3.40      
15 A 863 815 143.19      
16 A 482 455 45.55      
17 A 413 390 103.82      
18 A 303 286 59.88      

Unscaled Zero Point Vibrational Energy (zpe) 15625.2 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 14758.0 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 MP2/6-31G(2df,p)
ABC
1.28813 0.32116 0.28824

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.228 -0.156 -0.022
C2 -0.034 0.536 0.047
O3 -1.196 -0.264 -0.114
H4 1.249 -0.725 -0.861
H5 1.327 -0.790 0.762
H6 -0.065 1.086 0.993
H7 -0.080 1.255 -0.771
H8 -1.253 -0.834 0.657

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44062.42761.01371.01342.06012.06442.6601
C21.44061.42022.01462.03011.09471.08971.9332
O32.42761.42022.59722.72152.08011.99610.9605
H41.01372.01462.59721.62652.90542.38582.9286
H51.01342.03012.72151.62652.34732.91742.5824
H62.06011.09472.08012.90542.34731.77212.2828
H72.06441.08971.99612.38582.91741.77212.7893
H82.66011.93320.96052.92862.58242.28282.7893

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.112 N1 C2 H6 107.924
N1 C2 H7 108.551 C2 N1 H4 109.105
C2 N1 H5 110.434 C2 O3 H8 107.008
O3 C2 H6 110.950 O3 C2 H7 104.597
H4 N1 H5 106.717 H6 C2 H7 108.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability