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: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-139.565258
Energy at 298.15K-139.567403
HF Energy-139.159542
Nuclear repulsion energy54.507815
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=FULL/cc-pVDZ
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' 3836 3646 168.42      
2 A' 3224 3065 10.33      
3 A' 1799 1710 313.02      
4 A' 1348 1281 2.11      
5 A' 1044 992 143.80      
6 A' 933 887 14.99      
7 A' 613 582 74.55      
8 A' 355 338 15.18      
9 A" 3324 3160 1.05      
10 A" 789 750 39.55      
11 A" 623 593 81.16      
12 A" 313 297 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 9101.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8649.5 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=FULL/cc-pVDZ
ABC
6.67964 0.26616 0.26207

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.402 0.000
B2 0.041 -0.001 0.000
O3 0.041 -1.333 0.000
H4 0.041 1.969 0.934
H5 0.041 1.969 -0.934
H6 -0.862 -1.684 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40222.73431.09241.09243.2149
B21.40221.33212.17942.17941.9103
O32.73431.33213.43093.43090.9691
H41.09242.17943.43091.86723.8767
H51.09242.17943.43091.86723.8767
H63.21491.91030.96913.87673.8767

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 121.279
B2 C1 H5 121.279 B2 O3 H6 111.243
H4 C1 H5 117.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability