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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-81.946426
Energy at 298.15K-81.950683
HF Energy-81.857497
Nuclear repulsion energy32.145773
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=FULL/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 3609 3459 25.41 114.30 0.11 0.20
2 A1 2601 2493 97.80 123.77 0.11 0.20
3 A1 1632 1564 61.92 5.41 0.75 0.85
4 A1 1365 1309 45.20 8.64 0.07 0.13
5 A1 1160 1112 0.00 14.09 0.51 0.68
6 A2 870 834 0.00 1.31 0.75 0.86
7 B1 1015 973 23.48 0.76 0.75 0.86
8 B1 592 568 173.44 0.04 0.75 0.86
9 B2 3712 3558 26.37 67.51 0.75 0.86
10 B2 2679 2568 174.25 41.61 0.75 0.86
11 B2 1136 1089 32.27 1.27 0.75 0.86
12 B2 746 715 0.15 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10559.3 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 10121.0 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 B2PLYP=FULL/cc-pVDZ
ABC
4.57463 0.91594 0.76314

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.612
H3 0.000 1.054 -1.362
H4 0.000 -1.054 -1.362
H5 0.000 0.847 1.167
H6 0.000 -0.847 1.167

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39101.20491.20492.12192.1219
N21.39102.23822.23821.01211.0121
H31.20492.23822.10862.53753.1637
H41.20492.23822.10863.16372.5375
H52.12191.01212.53753.16371.6931
H62.12191.01213.16372.53751.6931

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.236 B1 N2 H6 123.236
N2 B1 H3 118.952 N2 B1 H4 118.952
H3 B1 H4 122.095 H5 N2 H6 113.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability