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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-81.859665
Energy at 298.15K-81.863902
HF Energy-81.524159
Nuclear repulsion energy32.314056
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/TZVP
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 3672 3428 28.84      
2 A1 2644 2469 101.91      
3 A1 1677 1566 89.23      
4 A1 1394 1302 70.77      
5 A1 1186 1108 0.74      
6 A2 866 808 0.00      
7 B1 1034 966 33.81      
8 B1 540 505 222.99      
9 B2 3770 3520 28.41      
10 B2 2728 2547 169.40      
11 B2 1158 1082 44.35      
12 B2 755 705 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 10712.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 10002.6 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/TZVP
ABC
4.67714 0.92017 0.76890

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.612
H3 0.000 1.040 -1.356
H4 0.000 -1.040 -1.356
H5 0.000 0.841 1.160
H6 0.000 -0.841 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38991.18971.18972.11252.1125
N21.38992.22582.22581.00371.0037
H31.18972.22582.07962.52403.1412
H41.18972.22582.07963.14122.5240
H52.11251.00372.52403.14121.6816
H62.11251.00373.14122.52401.6816

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.097 B1 N2 H6 123.097
N2 B1 H3 119.076 N2 B1 H4 119.076
H3 B1 H4 121.847 H5 N2 H6 113.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability