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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-81.227236
Energy at 298.15K-81.231603
HF Energy-81.042698
Nuclear repulsion energy31.897171
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 CCD/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 A1 3505 3408 22.51      
2 A1 2591 2519 74.73      
3 A1 1747 1699 63.67      
4 A1 1389 1351 53.66      
5 A1 1175 1143 0.07      
6 A2 885 861 0.00      
7 B1 1009 981 57.17      
8 B1 792 770 278.46      
9 B2 3596 3497 13.60      
10 B2 2669 2595 141.42      
11 B2 1180 1147 42.18      
12 B2 766 745 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10651.9 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 10356.9 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 CCD/3-21G
ABC
4.56785 0.89618 0.74919

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.787
N2 0.000 0.000 0.620
H3 0.000 1.050 -1.378
H4 0.000 -1.050 -1.378
H5 0.000 0.853 1.174
H6 0.000 -0.853 1.174

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40731.20511.20512.13882.1388
N21.40732.25772.25771.01731.0173
H31.20512.25772.10032.56013.1841
H41.20512.25772.10033.18412.5601
H52.13881.01732.56013.18411.7066
H62.13881.01733.18412.56011.7066

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.987 B1 N2 H6 122.987
N2 B1 H3 119.381 N2 B1 H4 119.381
H3 B1 H4 121.238 H5 N2 H6 114.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability