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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-81.798799
Energy at 298.15K-81.803065
HF Energy-81.503440
Nuclear repulsion energy32.167643
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 QCISD/6-31+G**
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 3471 26.04      
2 A1 2654 2510 107.44      
3 A1 1694 1602 83.30      
4 A1 1382 1307 74.15      
5 A1 1182 1118 1.52      
6 A2 860 813 0.00      
7 B1 1026 970 28.64      
8 B1 598 565 243.49      
9 B2 3780 3573 28.41      
10 B2 2735 2586 189.54      
11 B2 1163 1100 47.60      
12 B2 758 717 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10752.1 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 10165.0 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 QCISD/6-31+G**
ABC
4.65845 0.90950 0.76094

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.784
N2 0.000 0.000 0.616
H3 0.000 1.041 -1.361
H4 0.000 -1.041 -1.361
H5 0.000 0.843 1.166
H6 0.000 -0.843 1.166

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39941.19031.19032.12422.1242
N21.39942.23372.23371.00691.0069
H31.19032.23372.08252.53423.1519
H41.19032.23372.08253.15192.5342
H52.12421.00692.53423.15191.6866
H62.12421.00693.15192.53421.6866

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.127 B1 N2 H6 123.127
N2 B1 H3 118.985 N2 B1 H4 118.985
H3 B1 H4 122.030 H5 N2 H6 113.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability