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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-170.350011
Energy at 298.15K-170.356446
HF Energy-170.033194
Nuclear repulsion energy79.770364
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/LANL2DZ
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 3708 3571 7.84      
2 A 3647 3512 5.58      
3 A 3574 3442 4.84      
4 A 3199 3081 31.54      
5 A 3084 2970 67.56      
6 A 1726 1663 46.15      
7 A 1526 1470 0.77      
8 A 1439 1385 26.96      
9 A 1389 1337 4.50      
10 A 1339 1290 5.95      
11 A 1157 1115 68.90      
12 A 1090 1050 30.41      
13 A 903 870 34.91      
14 A 882 849 227.45      
15 A 641 618 295.57      
16 A 450 433 56.15      
17 A 414 399 123.10      
18 A 299 288 150.18      

Unscaled Zero Point Vibrational Energy (zpe) 15233.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 14670.9 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/LANL2DZ
ABC
1.24739 0.29414 0.26577

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.243 -0.188 -0.024
C2 -0.008 0.553 0.050
O3 -1.267 -0.258 -0.109
H4 1.431 -0.667 -0.903
H5 1.528 -0.712 0.802
H6 -0.039 1.095 1.009
H7 -0.079 1.252 -0.791
H8 -1.359 -0.906 0.628

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45592.51311.01811.01812.08802.10012.7767
C21.45591.50692.11322.12671.10251.09542.0712
O32.51311.50692.84232.97472.14262.03930.9859
H41.01812.11322.84231.70772.98712.44443.1910
H51.01812.12672.97471.70772.40082.99562.8981
H62.08801.10252.14262.98712.40081.80732.4272
H72.10011.09542.03932.44442.99561.80732.8827
H82.77672.07120.98593.19102.89812.42722.8827

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.025 N1 C2 H6 108.611
N1 C2 H7 109.993 C2 N1 H4 116.205
C2 N1 H5 117.444 C2 O3 H8 110.634
O3 C2 H6 109.411 O3 C2 H7 102.025
H4 N1 H5 113.990 H6 C2 H7 110.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability