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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-137.461123
Energy at 298.15K-137.463336
HF Energy-137.314749
Nuclear repulsion energy54.767645
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3893 3460 3.53      
2 A' 3457 3073 31.72      
3 A' 2037 1811 130.73      
4 A' 1585 1409 0.50      
5 A' 1250 1111 87.49      
6 A' 1013 900 21.23      
7 A' 825 734 30.63      
8 A' 356 316 14.62      
9 A" 3592 3193 1.34      
10 A" 908 807 39.36      
11 A" 797 709 52.88      
12 A" 329 293 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 10021.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8907.7 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/STO-3G
ABC
6.57603 0.27155 0.26778

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.043 1.379 0.000
B2 0.043 0.007 0.000
O3 0.043 -1.321 0.000
H4 0.043 1.965 0.924
H5 0.043 1.965 -0.924
H6 -0.905 -1.671 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.37132.69951.09411.09413.1936
B21.37131.32822.16492.16491.9276
O32.69951.32823.41353.41351.0106
H41.09412.16493.41351.84713.8697
H51.09412.16493.41351.84713.8697
H63.19361.92761.01063.86973.8697

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 122.428
B2 C1 H5 122.428 B2 O3 H6 110.273
H4 C1 H5 115.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability