return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-81.906850
Energy at 298.15K-81.911154
HF Energy-81.526837
Nuclear repulsion energy32.402937
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/cc-pVTZ
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 3660 3470 30.23      
2 A1 2607 2472 95.65      
3 A1 1679 1592 75.52      
4 A1 1394 1322 60.63      
5 A1 1179 1118 0.33      
6 A2 876 830 0.00      
7 B1 1036 982 29.21      
8 B1 648 614 186.35      
9 B2 3750 3556 28.44      
10 B2 2687 2547 165.92      
11 B2 1159 1099 35.77      
12 B2 750 711 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 10712.8 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 10156.8 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/cc-pVTZ
ABC
4.69309 0.92611 0.77347

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.776
N2 0.000 0.000 0.609
H3 0.000 1.039 -1.351
H4 0.000 -1.039 -1.351
H5 0.000 0.838 1.158
H6 0.000 -0.838 1.158

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38531.18781.18782.10752.1075
N21.38532.21872.21871.00131.0013
H31.18782.21872.07902.51683.1332
H41.18782.21872.07903.13322.5168
H52.10751.00132.51683.13321.6751
H62.10751.00133.13322.51681.6751

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.228 B1 N2 H6 123.228
N2 B1 H3 118.941 N2 B1 H4 118.941
H3 B1 H4 122.119 H5 N2 H6 113.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability