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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD=FULL/daug-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 CCSD=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-81.815881
Energy at 298.15K-81.820140
HF Energy-81.505307
Nuclear repulsion energy32.017804
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 CCSD=FULL/daug-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 3607 3607 24.63      
2 A1 2576 2576 101.68      
3 A1 1656 1656 73.72      
4 A1 1349 1349 73.72      
5 A1 1146 1146 0.72      
6 A2 849 849 0.00      
7 B1 1011 1011 23.95      
8 B1 608 608 178.89      
9 B2 3714 3714 25.46      
10 B2 2652 2652 168.03      
11 B2 1133 1133 35.79      
12 B2 732 732 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 10517.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10517.1 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 CCSD=FULL/daug-cc-pVDZ
ABC
4.56027 0.90505 0.75518

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.785
N2 0.000 0.000 0.617
H3 0.000 1.056 -1.366
H4 0.000 -1.056 -1.366
H5 0.000 0.847 1.170
H6 0.000 -0.847 1.170

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40201.20551.20552.13042.1304
N21.40202.24652.24651.01171.0117
H31.20552.24652.11282.54403.1705
H41.20552.24652.11283.17052.5440
H52.13041.01172.54403.17051.6947
H62.13041.01173.17052.54401.6947

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.117 B1 N2 H6 123.117
N2 B1 H3 118.797 N2 B1 H4 118.797
H3 B1 H4 122.407 H5 N2 H6 113.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability