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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-81.764433
Energy at 298.15K-81.768694
HF Energy-81.498928
Nuclear repulsion energy32.070677
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 MP2/cc-pVDZ
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 3637 3464 37.82 107.79 0.11 0.20
2 A1 2624 2499 99.21 120.80 0.11 0.20
3 A1 1632 1555 67.55 4.37 0.69 0.82
4 A1 1378 1313 47.97 9.95 0.08 0.15
5 A1 1172 1116 0.01 15.40 0.50 0.67
6 A2 882 840 0.00 1.53 0.75 0.86
7 B1 1026 977 25.62 0.64 0.75 0.86
8 B1 589 561 184.75 0.00 0.75 0.86
9 B2 3753 3575 34.69 59.95 0.75 0.86
10 B2 2706 2578 178.34 38.90 0.75 0.86
11 B2 1140 1086 35.45 1.55 0.75 0.86
12 B2 743 707 0.18 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10640.8 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 10135.4 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 MP2/cc-pVDZ
ABC
4.55071 0.91127 0.75923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.614
H3 0.000 1.057 -1.364
H4 0.000 -1.057 -1.364
H5 0.000 0.849 1.167
H6 0.000 -0.849 1.167

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39561.20711.20712.12572.1257
N21.39562.24332.24331.01331.0133
H31.20712.24332.11382.54053.1691
H41.20712.24332.11383.16912.5405
H52.12571.01332.54053.16911.6980
H62.12571.01333.16912.54051.6980

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.087 B1 N2 H6 123.087
N2 B1 H3 118.889 N2 B1 H4 118.889
H3 B1 H4 122.222 H5 N2 H6 113.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability