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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-81.648396
Energy at 298.15K-81.652762
HF Energy-81.461707
Nuclear repulsion energy31.945639
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 CCD/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 3587 3441 18.22      
2 A1 2569 2465 91.60      
3 A1 1748 1677 76.80      
4 A1 1372 1316 69.66      
5 A1 1167 1120 0.63      
6 A2 877 841 0.00      
7 B1 1011 970 69.07      
8 B1 801 769 324.37      
9 B2 3689 3540 13.09      
10 B2 2646 2539 178.80      
11 B2 1191 1143 50.13      
12 B2 777 745 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10716.5 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 10282.5 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 CCD/6-31G
ABC
4.58120 0.89802 0.75084

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.050 -1.379
H4 0.000 -1.050 -1.379
H5 0.000 0.850 1.172
H6 0.000 -0.850 1.172

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40571.20621.20622.13372.1337
N21.40572.25802.25801.01321.0132
H31.20622.25802.10052.55813.1804
H41.20622.25802.10053.18042.5581
H52.13371.01322.55813.18041.7001
H62.13371.01323.18042.55811.7001

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.969 B1 N2 H6 122.969
N2 B1 H3 119.459 N2 B1 H4 119.459
H3 B1 H4 121.083 H5 N2 H6 114.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability