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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-81.791322
Energy at 298.15K-81.795591
HF Energy-81.499070
Nuclear repulsion energy32.120610
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/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 A1 3668 3449 30.00      
2 A1 2618 2462 100.83      
3 A1 1653 1555 74.14      
4 A1 1391 1308 55.33      
5 A1 1174 1104 0.04      
6 A2 879 826 0.00      
7 B1 1031 969 28.17      
8 B1 596 560 185.86      
9 B2 3772 3547 29.14      
10 B2 2695 2534 176.11      
11 B2 1148 1080 36.72      
12 B2 748 704 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 10686.3 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 10048.4 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/cc-pVDZ
ABC
4.56312 0.91415 0.76158

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.613
H3 0.000 1.056 -1.365
H4 0.000 -1.056 -1.365
H5 0.000 0.847 1.166
H6 0.000 -0.847 1.166

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39231.20821.20822.12132.1213
N21.39232.24302.24301.01121.0112
H31.20822.24302.11272.54013.1670
H41.20822.24302.11273.16702.5401
H52.12131.01122.54013.16701.6934
H62.12131.01123.16702.54011.6934

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.137 B1 N2 H6 123.137
N2 B1 H3 119.035 N2 B1 H4 119.035
H3 B1 H4 121.929 H5 N2 H6 113.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability