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 CH2BOH (hydroxy(methylene)borane)

using model chemistry: MP3=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/3-21G*
 hartrees
Energy at 0K-138.653720
Energy at 298.15K-138.655999
HF Energy-138.383144
Nuclear repulsion energy54.121445
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/3-21G*
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' 3616 3616 72.42      
2 A' 3186 3186 3.58      
3 A' 1854 1854 233.73      
4 A' 1479 1479 5.77      
5 A' 1043 1043 223.81      
6 A' 947 947 55.03      
7 A' 782 782 108.78      
8 A' 334 334 18.62      
9 A" 3258 3258 0.44      
10 A" 892 892 63.37      
11 A" 686 686 119.26      
12 A" 330 330 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 9202.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9202.8 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/3-21G*
ABC
6.99542 0.26195 0.25793

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 1.410 0.000
B2 0.039 0.014 0.000
O3 0.039 -1.337 0.000
H4 0.039 1.988 0.920
H5 0.039 1.988 -0.920
H6 -0.828 -1.806 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39662.74751.08651.08653.3309
B21.39661.35092.17812.17812.0156
O32.74751.35093.45013.45010.9858
H41.08652.17813.45011.84063.9987
H51.08652.17813.45011.84063.9987
H63.33092.01560.98583.99873.9987

picture of hydroxy(methylene)borane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 O3 180.000 B2 C1 H4 122.111
B2 C1 H5 122.111 B2 O3 H6 118.372
H4 C1 H5 115.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability