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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-81.638616
Energy at 298.15K-81.642991
HF Energy-81.462014
Nuclear repulsion energy31.999411
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 CISD/6-31G
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 3624 3399 17.13      
2 A1 2596 2435 93.39      
3 A1 1759 1650 77.78      
4 A1 1378 1292 70.75      
5 A1 1177 1104 0.76      
6 A2 875 821 0.00      
7 B1 1024 960 76.39      
8 B1 805 755 326.22      
9 B2 3724 3492 14.57      
10 B2 2671 2505 192.73      
11 B2 1201 1126 52.16      
12 B2 783 734 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10808.4 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 10136.2 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 CISD/6-31G
ABC
4.60801 0.89970 0.75273

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

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 0.620
H3 0.000 1.047 -1.377
H4 0.000 -1.047 -1.377
H5 0.000 0.848 1.169
H6 0.000 -0.848 1.169

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40501.20251.20252.13042.1304
N21.40502.25432.25431.01031.0103
H31.20252.25432.09412.55373.1736
H41.20252.25432.09413.17362.5537
H52.13041.01032.55373.17361.6955
H62.13041.01033.17362.55371.6955

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.952 B1 N2 H6 122.952
N2 B1 H3 119.462 N2 B1 H4 119.462
H3 B1 H4 121.076 H5 N2 H6 114.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability