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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULLultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-81.460558
Energy at 298.15K 
HF Energy-81.403326
Nuclear repulsion energy31.999622
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 B2PLYP=FULLultrafine/3-21G
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 3516 3516 20.86 102.87 0.12 0.22
2 A1 2640 2640 75.45 86.42 0.12 0.21
3 A1 1725 1725 60.20 8.30 0.71 0.83
4 A1 1378 1378 45.86 9.20 0.05 0.09
5 A1 1176 1176 0.21 16.43 0.61 0.75
6 A2 878 878 0.00 0.36 0.75 0.86
7 B1 1019 1019 54.45 0.32 0.75 0.86
8 B1 768 768 270.27 0.00 0.75 0.86
9 B2 3607 3607 16.38 66.76 0.75 0.86
10 B2 2721 2721 153.05 32.65 0.75 0.86
11 B2 1171 1171 41.96 2.10 0.75 0.86
12 B2 762 762 0.02 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10679.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10679.5 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 B2PLYP=FULLultrafine/3-21G
ABC
4.61136 0.90141 0.75401

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.786
N2 0.000 0.000 0.618
H3 0.000 1.043 -1.370
H4 0.000 -1.043 -1.370
H5 0.000 0.852 1.172
H6 0.000 -0.852 1.172

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40441.19541.19542.13532.1353
N21.40442.24502.24501.01581.0158
H31.19542.24502.08662.54883.1702
H41.19542.24502.08663.17022.5488
H52.13531.01582.54883.17021.7032
H62.13531.01583.17022.54881.7032

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.032 B1 N2 H6 123.032
N2 B1 H3 119.216 N2 B1 H4 119.216
H3 B1 H4 121.567 H5 N2 H6 113.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability