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All results from a given calculation for CH2BOH (hydroxy(methylene)borane)

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-139.717516
Energy at 298.15K-139.719719
HF Energy-139.206810
Nuclear repulsion energy55.010711
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/cc-pVTZ
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' 3929 3712 164.29      
2 A' 3209 3031 8.15      
3 A' 1820 1719 380.73      
4 A' 1383 1307 2.56      
5 A' 1032 975 166.93      
6 A' 955 902 15.12      
7 A' 659 623 76.16      
8 A' 364 344 15.24      
9 A" 3290 3108 0.28      
10 A" 800 755 40.24      
11 A" 608 575 83.66      
12 A" 329 311 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 9188.4 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8680.3 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/cc-pVTZ
ABC
6.97529 0.27057 0.26635

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.390 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.319 0.000
H4 0.040 1.955 0.919
H5 0.040 1.955 -0.919
H6 -0.833 -1.712 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38822.70891.07891.07893.2224
B21.38821.32072.15882.15881.9232
O32.70891.32073.40073.40070.9572
H41.07892.15883.40071.83813.8800
H51.07892.15883.40071.83813.8800
H63.22241.92320.95723.88003.8800

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 121.593
B2 C1 H5 121.593 B2 O3 H6 114.243
H4 C1 H5 116.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability