return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-170.983690
Energy at 298.15K 
HF Energy-170.790955
Nuclear repulsion energy82.222591
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 B2PLYP=FULLultrafine/6-311G**
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 3856 3856 16.45      
2 A 3613 3613 1.13      
3 A 3527 3527 0.51      
4 A 3141 3141 32.81      
5 A 3052 3052 65.86      
6 A 1682 1682 27.73      
7 A 1524 1524 0.06      
8 A 1448 1448 40.64      
9 A 1406 1406 0.94      
10 A 1390 1390 3.69      
11 A 1184 1184 24.85      
12 A 1113 1113 28.60      
13 A 1021 1021 245.08      
14 A 928 928 2.80      
15 A 849 849 150.51      
16 A 483 483 57.02      
17 A 425 425 102.76      
18 A 315 315 65.38      

Unscaled Zero Point Vibrational Energy (zpe) 15478.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15478.2 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 B2PLYP=FULLultrafine/6-311G**
ABC
1.28472 0.31930 0.28656

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.226 -0.159 -0.023
C2 -0.032 0.538 0.047
O3 -1.202 -0.263 -0.112
H4 1.270 -0.718 -0.867
H5 1.349 -0.781 0.767
H6 -0.062 1.084 0.996
H7 -0.080 1.258 -0.768
H8 -1.250 -0.854 0.644

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43992.43251.01351.01342.05942.06602.6568
C21.43991.42722.02682.04121.09501.08901.9432
O32.43251.42722.62472.74822.08402.00090.9606
H41.01352.02682.62471.63712.91392.39492.9410
H51.01342.04122.74821.63712.35002.92562.6030
H62.05941.09502.08402.91392.35001.77332.2999
H72.06601.08902.00092.39492.92561.77332.7968
H82.65681.94320.96062.94102.60302.29992.7968

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.082 N1 C2 H6 107.889
N1 C2 H7 108.773 C2 N1 H4 110.192
C2 N1 H5 111.434 C2 O3 H8 107.320
O3 C2 H6 110.742 O3 C2 H7 104.546
H4 N1 H5 107.744 H6 C2 H7 108.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability